FAIRMol

NMT-TY0958

ID 210

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (50)
2D structure

SMILES: Nc1cccc(S(=O)(=O)Nc2c(N)nc(SCCCc3ccccc3)[nH]c2=O)c1

Formula: C19H21N5O3S2 | MW: 431.54300000000023

LogP: 2.46 | TPSA: 143.95999999999998

HBA/HBD: 7/4 | RotB: 8

InChIKey: NONVSGUEABLWIM-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Sulfonamide Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.964292-
DOCK_BASE_INTER_RANK-0.836623-
DOCK_BASE_INTER_RANK-0.727420-
DOCK_BASE_INTER_RANK-1.249230-
DOCK_BASE_INTER_RANK-0.823726-
DOCK_BASE_INTER_RANK-0.814106-
DOCK_BASE_INTER_RANK-0.785720-
DOCK_BASE_INTER_RANK-0.744578-
DOCK_BASE_INTER_RANK-0.656597-
DOCK_BASE_INTER_RANK-0.914274-
DOCK_BASE_INTER_RANK-0.537254-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.708904-
DOCK_FINAL_RANK4.681919-
DOCK_FINAL_RANK8.512957-
DOCK_FINAL_RANK3.290487-
DOCK_FINAL_RANK3.827286-
DOCK_FINAL_RANK4.739888-
DOCK_FINAL_RANK7.408225-
DOCK_FINAL_RANK6.136537-
DOCK_FINAL_RANK4.114203-
DOCK_FINAL_RANK4.543265-
DOCK_FINAL_RANK5.892588-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY151-
DOCK_IFP::C:GLY501-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653577-
DOCK_MAX_CLASH_OVERLAP0.651357-
DOCK_MAX_CLASH_OVERLAP0.659190-
DOCK_MAX_CLASH_OVERLAP0.660424-
DOCK_MAX_CLASH_OVERLAP0.660471-
DOCK_MAX_CLASH_OVERLAP0.660468-
DOCK_MAX_CLASH_OVERLAP0.651297-
DOCK_MAX_CLASH_OVERLAP0.659261-
DOCK_MAX_CLASH_OVERLAP0.653618-
DOCK_MAX_CLASH_OVERLAP0.651396-
DOCK_MAX_CLASH_OVERLAP0.635228-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.354677-
DOCK_PRE_RANK3.105343-
DOCK_PRE_RANK7.456353-
DOCK_PRE_RANK2.649751-
DOCK_PRE_RANK2.260756-
DOCK_PRE_RANK3.954168-
DOCK_PRE_RANK6.191180-
DOCK_PRE_RANK4.746241-
DOCK_PRE_RANK2.892525-
DOCK_PRE_RANK3.262628-
DOCK_PRE_RANK4.172331-
DOCK_PRIMARY_POSE_ID2226-
DOCK_PRIMARY_POSE_ID5637-
DOCK_PRIMARY_POSE_ID9567-
DOCK_PRIMARY_POSE_ID13824-
DOCK_PRIMARY_POSE_ID16438-
DOCK_PRIMARY_POSE_ID21705-
DOCK_PRIMARY_POSE_ID26454-
DOCK_PRIMARY_POSE_ID29323-
DOCK_PRIMARY_POSE_ID43617-
DOCK_PRIMARY_POSE_ID45475-
DOCK_PRIMARY_POSE_ID48663-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:THR180;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR180;B:TRP47;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP385;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLY15;C:GLY50;C:GLY56;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-26.827200-
DOCK_SCORE-26.912700-
DOCK_SCORE-20.174800-
DOCK_SCORE-34.740700-
DOCK_SCORE-23.514300-
DOCK_SCORE-24.594600-
DOCK_SCORE-18.165600-
DOCK_SCORE-19.873200-
DOCK_SCORE-17.813100-
DOCK_SCORE-25.435800-
DOCK_SCORE-16.508600-
DOCK_SCORE_INTER-27.964500-
DOCK_SCORE_INTER-24.262100-
DOCK_SCORE_INTER-21.095200-
DOCK_SCORE_INTER-36.227700-
DOCK_SCORE_INTER-23.888100-
DOCK_SCORE_INTER-23.609100-
DOCK_SCORE_INTER-22.785900-
DOCK_SCORE_INTER-21.592800-
DOCK_SCORE_INTER-19.041300-
DOCK_SCORE_INTER-26.513900-
DOCK_SCORE_INTER-15.580400-
DOCK_SCORE_INTER_KCAL-6.679209-
DOCK_SCORE_INTER_KCAL-5.794906-
DOCK_SCORE_INTER_KCAL-5.038504-
DOCK_SCORE_INTER_KCAL-8.652841-
DOCK_SCORE_INTER_KCAL-5.705577-
DOCK_SCORE_INTER_KCAL-5.638939-
DOCK_SCORE_INTER_KCAL-5.442321-
DOCK_SCORE_INTER_KCAL-5.157354-
DOCK_SCORE_INTER_KCAL-4.547938-
DOCK_SCORE_INTER_KCAL-6.332739-
DOCK_SCORE_INTER_KCAL-3.721316-
DOCK_SCORE_INTER_NORM-0.964292-
DOCK_SCORE_INTER_NORM-0.836623-
DOCK_SCORE_INTER_NORM-0.727420-
DOCK_SCORE_INTER_NORM-1.249230-
DOCK_SCORE_INTER_NORM-0.823726-
DOCK_SCORE_INTER_NORM-0.814106-
DOCK_SCORE_INTER_NORM-0.785720-
DOCK_SCORE_INTER_NORM-0.744578-
DOCK_SCORE_INTER_NORM-0.656597-
DOCK_SCORE_INTER_NORM-0.914274-
DOCK_SCORE_INTER_NORM-0.537254-
DOCK_SCORE_INTRA1.137280-
DOCK_SCORE_INTRA-2.650590-
DOCK_SCORE_INTRA0.915179-
DOCK_SCORE_INTRA1.486940-
DOCK_SCORE_INTRA0.373707-
DOCK_SCORE_INTRA-0.985509-
DOCK_SCORE_INTRA4.620240-
DOCK_SCORE_INTRA1.719620-
DOCK_SCORE_INTRA1.228250-
DOCK_SCORE_INTRA0.371905-
DOCK_SCORE_INTRA-0.928196-
DOCK_SCORE_INTRA_KCAL0.271635-
DOCK_SCORE_INTRA_KCAL-0.633083-
DOCK_SCORE_INTRA_KCAL0.218587-
DOCK_SCORE_INTRA_KCAL0.355150-
DOCK_SCORE_INTRA_KCAL0.089258-
DOCK_SCORE_INTRA_KCAL-0.235385-
DOCK_SCORE_INTRA_KCAL1.103526-
DOCK_SCORE_INTRA_KCAL0.410724-
DOCK_SCORE_INTRA_KCAL0.293363-
DOCK_SCORE_INTRA_KCAL0.088828-
DOCK_SCORE_INTRA_KCAL-0.221696-
DOCK_SCORE_INTRA_NORM0.039217-
DOCK_SCORE_INTRA_NORM-0.091400-
DOCK_SCORE_INTRA_NORM0.031558-
DOCK_SCORE_INTRA_NORM0.051274-
DOCK_SCORE_INTRA_NORM0.012886-
DOCK_SCORE_INTRA_NORM-0.033983-
DOCK_SCORE_INTRA_NORM0.159319-
DOCK_SCORE_INTRA_NORM0.059297-
DOCK_SCORE_INTRA_NORM0.042354-
DOCK_SCORE_INTRA_NORM0.012824-
DOCK_SCORE_INTRA_NORM-0.032007-
DOCK_SCORE_KCAL-6.407569-
DOCK_SCORE_KCAL-6.427991-
DOCK_SCORE_KCAL-4.818670-
DOCK_SCORE_KCAL-8.297677-
DOCK_SCORE_KCAL-5.616296-
DOCK_SCORE_KCAL-5.874322-
DOCK_SCORE_KCAL-4.338781-
DOCK_SCORE_KCAL-4.746634-
DOCK_SCORE_KCAL-4.254588-
DOCK_SCORE_KCAL-6.075239-
DOCK_SCORE_KCAL-3.943013-
DOCK_SCORE_NORM-0.925075-
DOCK_SCORE_NORM-0.928023-
DOCK_SCORE_NORM-0.695682-
DOCK_SCORE_NORM-1.197960-
DOCK_SCORE_NORM-0.810840-
DOCK_SCORE_NORM-0.848089-
DOCK_SCORE_NORM-0.626401-
DOCK_SCORE_NORM-0.685281-
DOCK_SCORE_NORM-0.614243-
DOCK_SCORE_NORM-0.877096-
DOCK_SCORE_NORM-0.569261-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005228-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.706234-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000180-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.024353-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_NAMENMT-TY0958-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA34.570448-
DOCK_STRAIN_DELTA38.276266-
DOCK_STRAIN_DELTA29.610062-
DOCK_STRAIN_DELTA22.678932-
DOCK_STRAIN_DELTA38.108849-
DOCK_STRAIN_DELTA25.095338-
DOCK_STRAIN_DELTA32.284082-
DOCK_STRAIN_DELTA35.171608-
DOCK_STRAIN_DELTA32.361290-
DOCK_STRAIN_DELTA33.343954-
DOCK_STRAIN_DELTA40.670948-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS431.108581532Da
FORMULAC19H21N5O3S2-
HBA7-
HBD4-
LOGP2.46-
MOL_WEIGHT431.54300000000023g/mol
QED_SCORE0.18552044201596726-
ROTATABLE_BONDS8-
TPSA143.95999999999998A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 dockmulti_91311c650f2e_T08 7
native pose available
 3.2904871119912085 -34.7407 13 0.68 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 3.8272864692771584 -23.5143 12 0.57 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 4.11420261987769 -17.8131 8 0.62 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 2
native pose available
 4.543265357791389 -25.4358 6 0.22 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 7
native pose available
 4.681918810373528 -26.9127 12 0.60 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 5
native pose available
 4.708903584105318 -26.8272 14 0.67 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 4.739888270377758 -24.5946 13 0.72 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 2
native pose available
 5.892587765031347 -16.5086 7 0.88 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 6.136537006370849 -19.8732 11 0.73 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 7.4082249670019555 -18.1656 12 0.63 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 6
native pose available
 8.512956722771559 -20.1748 14 0.67 - Best pose
T08 — T08 7 poses · report dockmulti_91311c650f2e_T08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
971 3.2904871119912085 -1.24923 -34.7407 12 14 13 0.68 0.50 0.40 0.60 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 22.7 Open pose
973 6.430891436174653 -0.991753 -24.0941 12 15 11 0.58 0.50 0.40 0.40 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 34.2 Open pose
972 6.57275521314203 -1.18973 -32.2935 12 13 13 0.68 0.50 0.40 0.60 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 35.9 Open pose
970 6.939851771520181 -1.19952 -35.4419 14 16 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.2 Open pose
974 8.181567849445038 -1.03518 -27.653 6 20 13 0.68 0.33 0.20 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.0 Open pose
969 10.282551384972876 -1.15184 -32.517 11 16 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 32.3 Open pose
975 10.71185986021271 -1.09701 -28.8048 8 17 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 34.7 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1241 3.8272864692771584 -0.823726 -23.5143 3 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 38.1 Open pose
1240 6.055857409810714 -0.925547 -26.4723 6 18 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 40.4 Open pose
1242 6.77553453803957 -0.790688 -21.5525 5 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.8 Open pose
1243 11.500466512839035 -1.0763 -32.068 10 17 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 39.1 Open pose
T18 — T18 7 poses · report dockmulti_91311c650f2e_T18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1530 4.11420261987769 -0.656597 -17.8131 5 14 8 0.62 - - - - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 32.4 Open pose
1532 4.89091818909871 -0.747857 -21.5504 7 13 8 0.62 - - - - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 26.7 Open pose
1531 5.198003181857905 -0.722556 -20.2264 4 9 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.1 Open pose
1535 5.624267618928126 -0.764019 -22.0844 8 14 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.3 Open pose
1533 5.8723665373146945 -0.720048 -22.2985 7 17 12 0.92 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.8 Open pose
1536 9.440630359197588 -0.645559 -16.7178 3 11 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 30.6 Open pose
1534 11.101726943755594 -0.745573 -15.9926 7 17 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 40.5 Open pose
T19 — T19 2 poses · report dockmulti_91311c650f2e_T19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
742 4.543265357791389 -0.914274 -25.4358 7 19 6 0.22 0.08 0.20 0.25 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 33.3 Open pose
741 5.686492941687903 -1.06553 -28.5535 7 21 9 0.33 0.25 0.60 0.50 - no geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 35.4 Open pose
T03 — T03 7 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2319 4.681918810373528 -0.836623 -26.9127 6 16 12 0.60 0.29 0.40 0.40 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 38.3 Open pose
2317 5.486425176596659 -0.952989 -29.0709 4 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.0 Open pose
2322 6.449327437757825 -0.801386 -18.6085 3 15 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.8 Open pose
2320 7.447920053877624 -0.972043 -25.7882 3 17 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.5 Open pose
2321 9.116054338428498 -1.05698 -28.7357 8 18 15 0.75 0.29 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 37.4 Open pose
2316 9.741665444279889 -0.951366 -27.9794 6 15 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 38.2 Open pose
2318 9.941370223132225 -0.865819 -22.9235 3 12 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 40.9 Open pose
T02 — T02 5 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2226 4.708903584105318 -0.964292 -26.8272 2 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 34.6 Open pose
2230 6.463704293162274 -0.909887 -23.1216 6 15 11 0.52 0.20 0.40 0.40 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 47.3 Open pose
2227 5.906480797020729 -0.905718 -24.8096 6 16 13 0.62 0.20 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.9 Open pose
2228 6.613639056348155 -0.981011 -28.2007 5 17 13 0.62 0.20 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.3 Open pose
2229 7.555142526632983 -0.971307 -27.4903 5 17 14 0.67 0.20 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 31.7 Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1189 4.739888270377758 -0.814106 -24.5946 8 16 13 0.72 0.80 0.80 0.75 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 25.1 Open pose
1192 7.370500931723624 -0.736047 -16.9897 5 17 13 0.72 0.20 0.20 0.25 - no geometry warning; 10 clashes; 15 protein contact clashes; high strain Δ 35.4 Open pose
1191 9.017777740043474 -0.967475 -29.398 11 16 15 0.83 0.80 0.80 0.75 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 35.6 Open pose
1190 10.461955303965746 -0.841228 -23.5805 6 19 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 37.8 Open pose
T20 — T20 2 poses · report dockmulti_91311c650f2e_T20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1698 5.892587765031347 -0.537254 -16.5086 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 40.7 Open pose
1697 6.642152072467665 -0.619713 -17.7203 8 10 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.2 Open pose
T14 — T14 2 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1302 6.136537006370849 -0.744578 -19.8732 6 17 11 0.73 0.33 0.40 0.40 - no geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 35.2 Open pose
1303 9.872562906110575 -0.777837 -18.265 7 18 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 36.9 Open pose
T13 — T13 4 poses · report dockmulti_91311c650f2e_T13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1005 7.4082249670019555 -0.78572 -18.1656 11 20 12 0.63 0.44 0.57 0.57 - no geometry warning; 10 clashes; 16 protein contact clashes; high strain Δ 32.3 Open pose
1006 5.99617685457487 -0.894501 -26.4446 8 21 16 0.84 0.44 0.43 0.57 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.1 Open pose
1004 8.434738391545302 -0.891023 -25.3744 9 24 15 0.79 0.44 0.43 0.43 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 39.8 Open pose
1007 9.001389053910739 -0.801719 -20.078 11 19 15 0.79 0.56 0.57 0.71 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.1 Open pose
T06 — T06 6 poses · report dockmulti_91311c650f2e_T06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
988 8.512956722771559 -0.72742 -20.1748 3 17 14 0.67 0.00 0.00 0.25 - no geometry warning; 10 clashes; 20 protein contact clashes; high strain Δ 29.6 Open pose
984 12.557928276031902 -0.823147 -22.5926 6 23 19 0.90 0.40 0.50 0.50 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 36.6 Open pose
989 12.667437109932376 -0.875222 -17.7108 6 21 18 0.86 0.40 0.50 0.50 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 33.6 Open pose
985 12.703119658383176 -0.821467 -20.2484 6 19 17 0.81 0.80 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 43.7 Open pose
987 12.804268347704422 -0.868059 -21.0772 5 22 18 0.86 0.40 0.50 0.50 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 44.4 Open pose
986 13.24090764633014 -0.769706 -21.4487 5 21 18 0.86 0.40 0.50 0.50 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 41.0 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.