FAIRMol

NMT-TY0612

ID 998

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (41)
2D structure

SMILES: [H]/N=c1/[nH]c(SCCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1

Formula: C20H21N5O4S2 | MW: 459.55300000000017

LogP: 2.6887700000000008 | TPSA: 148.03

HBA/HBD: 7/5 | RotB: 8

InChIKey: FCKZJDMWZQVBPE-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Sulfide

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.630820-
DOCK_BASE_INTER_RANK-0.807855-
DOCK_BASE_INTER_RANK-0.894113-
DOCK_BASE_INTER_RANK-0.683854-
DOCK_BASE_INTER_RANK-0.866533-
DOCK_BASE_INTER_RANK-0.656291-
DOCK_BASE_INTER_RANK-0.512611-
DOCK_BASE_INTER_RANK-0.678049-
DOCK_BASE_INTER_RANK-0.817403-
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_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK5.727525-
DOCK_FINAL_RANK7.204994-
DOCK_FINAL_RANK6.747807-
DOCK_FINAL_RANK5.188723-
DOCK_FINAL_RANK6.740687-
DOCK_FINAL_RANK5.441570-
DOCK_FINAL_RANK6.996450-
DOCK_FINAL_RANK4.720541-
DOCK_FINAL_RANK6.264616-
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_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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:PRO2891-
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_OVERLAP0.659078-
DOCK_MAX_CLASH_OVERLAP0.650082-
DOCK_MAX_CLASH_OVERLAP0.680106-
DOCK_MAX_CLASH_OVERLAP0.661151-
DOCK_MAX_CLASH_OVERLAP0.661724-
DOCK_MAX_CLASH_OVERLAP0.653867-
DOCK_MAX_CLASH_OVERLAP0.653883-
DOCK_MAX_CLASH_OVERLAP0.661598-
DOCK_MAX_CLASH_OVERLAP0.661615-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.945829-
DOCK_PRE_RANK5.225026-
DOCK_PRE_RANK5.103504-
DOCK_PRE_RANK3.657100-
DOCK_PRE_RANK5.578606-
DOCK_PRE_RANK4.398249-
DOCK_PRE_RANK5.490480-
DOCK_PRE_RANK3.237003-
DOCK_PRE_RANK4.809360-
DOCK_PRIMARY_POSE_ID7261-
DOCK_PRIMARY_POSE_ID9436-
DOCK_PRIMARY_POSE_ID11276-
DOCK_PRIMARY_POSE_ID21601-
DOCK_PRIMARY_POSE_ID26289-
DOCK_PRIMARY_POSE_ID33709-
DOCK_PRIMARY_POSE_ID37629-
DOCK_PRIMARY_POSE_ID43496-
DOCK_PRIMARY_POSE_ID45413-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194;A:VAL230;A:VAL237-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG52;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY15;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG287;C:ASP330;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE288;C:LEU227;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:PRO289-
DOCK_SCAFFOLDN=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-19.145400-
DOCK_SCORE-20.869000-
DOCK_SCORE-28.766500-
DOCK_SCORE-19.614100-
DOCK_SCORE-25.889100-
DOCK_SCORE-23.172600-
DOCK_SCORE-13.327000-
DOCK_SCORE-22.770100-
DOCK_SCORE-24.354400-
DOCK_SCORE_INTER-19.555400-
DOCK_SCORE_INTER-25.043500-
DOCK_SCORE_INTER-27.717500-
DOCK_SCORE_INTER-21.199500-
DOCK_SCORE_INTER-26.862500-
DOCK_SCORE_INTER-20.345000-
DOCK_SCORE_INTER-15.890900-
DOCK_SCORE_INTER-21.019500-
DOCK_SCORE_INTER-25.339500-
DOCK_SCORE_INTER_KCAL-4.670729-
DOCK_SCORE_INTER_KCAL-5.981540-
DOCK_SCORE_INTER_KCAL-6.620214-
DOCK_SCORE_INTER_KCAL-5.063416-
DOCK_SCORE_INTER_KCAL-6.416001-
DOCK_SCORE_INTER_KCAL-4.859322-
DOCK_SCORE_INTER_KCAL-3.795478-
DOCK_SCORE_INTER_KCAL-5.020423-
DOCK_SCORE_INTER_KCAL-6.052238-
DOCK_SCORE_INTER_NORM-0.630820-
DOCK_SCORE_INTER_NORM-0.807855-
DOCK_SCORE_INTER_NORM-0.894113-
DOCK_SCORE_INTER_NORM-0.683854-
DOCK_SCORE_INTER_NORM-0.866533-
DOCK_SCORE_INTER_NORM-0.656291-
DOCK_SCORE_INTER_NORM-0.512611-
DOCK_SCORE_INTER_NORM-0.678049-
DOCK_SCORE_INTER_NORM-0.817403-
DOCK_SCORE_INTRA0.409957-
DOCK_SCORE_INTRA4.174500-
DOCK_SCORE_INTRA-1.048980-
DOCK_SCORE_INTRA1.585310-
DOCK_SCORE_INTRA0.973381-
DOCK_SCORE_INTRA-2.827600-
DOCK_SCORE_INTRA2.563970-
DOCK_SCORE_INTRA-1.750620-
DOCK_SCORE_INTRA0.985111-
DOCK_SCORE_INTRA_KCAL0.097917-
DOCK_SCORE_INTRA_KCAL0.997063-
DOCK_SCORE_INTRA_KCAL-0.250545-
DOCK_SCORE_INTRA_KCAL0.378645-
DOCK_SCORE_INTRA_KCAL0.232488-
DOCK_SCORE_INTRA_KCAL-0.675361-
DOCK_SCORE_INTRA_KCAL0.612394-
DOCK_SCORE_INTRA_KCAL-0.418129-
DOCK_SCORE_INTRA_KCAL0.235290-
DOCK_SCORE_INTRA_NORM0.013224-
DOCK_SCORE_INTRA_NORM0.134661-
DOCK_SCORE_INTRA_NORM-0.033838-
DOCK_SCORE_INTRA_NORM0.051139-
DOCK_SCORE_INTRA_NORM0.031399-
DOCK_SCORE_INTRA_NORM-0.091213-
DOCK_SCORE_INTRA_NORM0.082709-
DOCK_SCORE_INTRA_NORM-0.056472-
DOCK_SCORE_INTRA_NORM0.031778-
DOCK_SCORE_KCAL-4.572802-
DOCK_SCORE_KCAL-4.984477-
DOCK_SCORE_KCAL-6.870763-
DOCK_SCORE_KCAL-4.684749-
DOCK_SCORE_KCAL-6.183508-
DOCK_SCORE_KCAL-5.534683-
DOCK_SCORE_KCAL-3.183101-
DOCK_SCORE_KCAL-5.438547-
DOCK_SCORE_KCAL-5.816951-
DOCK_SCORE_NORM-0.617595-
DOCK_SCORE_NORM-0.673194-
DOCK_SCORE_NORM-0.927951-
DOCK_SCORE_NORM-0.632714-
DOCK_SCORE_NORM-0.835133-
DOCK_SCORE_NORM-0.747503-
DOCK_SCORE_NORM-0.429902-
DOCK_SCORE_NORM-0.734520-
DOCK_SCORE_NORM-0.785625-
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_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
DOCK_SOURCE_FORMULAC20H21N5O4S2-
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_HBD5.000000-
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_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.688770-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_LOGP2.688770-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_LOGP2.446100-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_MW459.553000-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
DOCK_SOURCE_NAMENMT-TY0612-
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_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA41.694930-
DOCK_STRAIN_DELTA44.999468-
DOCK_STRAIN_DELTA39.405045-
DOCK_STRAIN_DELTA37.527055-
DOCK_STRAIN_DELTA31.368026-
DOCK_STRAIN_DELTA29.388684-
DOCK_STRAIN_DELTA37.099506-
DOCK_STRAIN_DELTA36.725636-
DOCK_STRAIN_DELTA36.254266-
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_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS459.103496152Da
FORMULAC20H21N5O4S2-
HBA7-
HBD5-
LOGP2.6887700000000008-
MOL_WEIGHT459.55300000000017g/mol
QED_SCORE0.25833501222046407-
ROTATABLE_BONDS8-
TPSA148.03A^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
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 4.720540780765134 -22.7701 9 0.69 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 7
native pose available
 5.188723468653403 -19.6141 13 0.72 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 5.441569620280367 -23.1726 10 0.77 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 5.7275250426142 -19.1454 12 0.63 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 2
native pose available
 6.264615674994543 -24.3544 11 0.41 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 5
native pose available
 6.740687317007522 -25.8891 15 0.79 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 6.747806517070467 -28.7665 15 0.79 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 6.996450237398408 -13.327 10 0.83 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 7
native pose available
 7.204994151610824 -20.869 18 0.86 - Best pose
T18 — T18 6 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
1409 4.720540780765134 -0.678049 -22.7701 5 15 9 0.69 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 36.7 Open pose
1412 6.095507294223708 -0.670061 -18.7458 6 14 9 0.69 - - - - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 29.8 Open pose
1411 5.8182078932657095 -0.63516 -21.0519 5 15 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.5 Open pose
1410 7.726804555812281 -0.688838 -21.2454 7 15 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 37.3 Open pose
1413 8.052365729883867 -0.746215 -21.9956 8 15 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.7 Open pose
1408 8.975374303126808 -0.622431 -20.2624 7 13 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.1 Open pose
T11 — T11 7 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
1085 5.188723468653403 -0.683854 -19.6141 4 16 13 0.72 0.20 0.20 0.25 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 37.5 Open pose
1081 7.008257426895746 -0.749433 -22.5359 6 16 15 0.83 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.1 Open pose
1083 8.049240373378417 -0.758159 -19.3829 7 15 14 0.78 0.40 0.40 0.75 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.3 Open pose
1082 9.836902883338551 -0.75468 -21.4837 1 18 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 31.6 Open pose
1084 12.329028591880858 -0.599773 -16.7908 7 13 13 0.72 0.40 0.40 0.75 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 33.8 Open pose
1080 13.002566846985312 -0.761146 -20.91 4 17 15 0.83 0.80 0.80 0.75 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 54.3 Open pose
1086 14.324157210907305 -0.73349 -20.4831 6 15 15 0.83 0.60 0.60 0.50 - yes excluded; geometry warning; 13 clashes; 5 protein clashes; high strain Δ 40.9 Open pose
T15 — T15 4 poses · report dockmulti_91311c650f2e_T15
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
2867 5.441569620280367 -0.656291 -23.1726 6 18 10 0.77 - - - - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 29.4 Open pose
2868 5.728742557846616 -0.739757 -21.8215 3 17 10 0.77 - - - - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 35.1 Open pose
2869 8.929338495530981 -0.797244 -23.8892 10 16 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 41.8 Open pose
2870 12.355384800228938 -0.630499 -21.335 7 12 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 33.9 Open pose
T04 — T04 2 poses · report dockmulti_91311c650f2e_T04
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
674 5.7275250426142 -0.63082 -19.1454 4 13 12 0.63 0.00 0.00 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 41.7 Open pose
673 6.027688328238083 -0.698125 -19.3749 2 14 12 0.63 0.17 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 44.1 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
680 6.264615674994543 -0.817403 -24.3544 8 16 11 0.41 0.08 0.60 0.75 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 36.3 Open pose
681 12.914722145160836 -1.01004 -29.7967 8 21 9 0.33 0.25 0.60 0.50 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 41.4 Open pose
T13 — T13 5 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
840 6.740687317007522 -0.866533 -25.8891 10 22 15 0.79 0.44 0.43 0.43 - no geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 31.4 Open pose
843 7.940138167415152 -0.822646 -25.6602 6 18 16 0.84 0.33 0.43 0.57 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.0 Open pose
841 8.410622241239839 -0.830398 -25.3341 10 21 14 0.74 0.44 0.43 0.43 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
839 8.52686326203941 -0.832925 -26.1255 10 20 15 0.79 0.44 0.43 0.43 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
842 9.411094609568961 -0.952432 -27.504 10 22 15 0.79 0.44 0.43 0.57 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 34.5 Open pose
T07 — T07 2 poses · report dockmulti_91311c650f2e_T07
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
838 6.747806517070467 -0.894113 -28.7665 4 15 15 0.79 0.33 0.20 0.20 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 39.4 Open pose
837 9.286327825423637 -0.947531 -30.2708 4 16 16 0.84 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 35.5 Open pose
T16 — T16 6 poses · report dockmulti_91311c650f2e_T16
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
2988 6.996450237398408 -0.512611 -13.327 4 13 10 0.83 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 37.1 Open pose
2993 8.459568651342243 -0.671843 -19.9691 9 14 11 0.92 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 29.3 Open pose
2990 8.940301499150374 -0.749265 -22.332 7 13 9 0.75 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 29.2 Open pose
2991 8.964538214880902 -0.636965 -19.7808 6 13 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 38.7 Open pose
2992 9.55378513987933 -0.725083 -21.9304 9 13 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
2989 10.632691284579789 -0.699499 -18.8696 7 12 9 0.75 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
T06 — T06 7 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
857 7.204994151610824 -0.807855 -20.869 4 21 18 0.86 0.20 0.25 0.50 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 45.0 Open pose
856 7.530706653270757 -0.75223 -18.246 3 20 16 0.76 0.20 0.25 0.50 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 43.6 Open pose
860 9.432059988153865 -0.670719 -18.4525 5 21 18 0.86 0.20 0.25 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 38.9 Open pose
855 10.525798797897501 -0.672042 -20.8726 3 20 17 0.81 0.00 0.00 0.25 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 44.5 Open pose
854 11.901254393258906 -0.733074 -22.8368 1 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 47.1 Open pose
858 12.177521063753984 -0.673896 -20.1728 4 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 36.7 Open pose
859 13.755043533300725 -0.687116 -19.9577 4 20 17 0.81 0.20 0.25 0.50 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 53.6 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.
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