FAIRMol

NMT-TY0620

ID 569

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)nc(SC/C=C/c3ccccc3)nc2O)cc1

Formula: C21H21N5O4S2 | MW: 471.5640000000002

LogP: 3.3291000000000013 | TPSA: 147.29999999999998

HBA/HBD: 8/4 | RotB: 8

InChIKey: JMKQFZLJQKUDIG-VMPITWQZSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

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 ×4 Gatekeeper aromatic ×2 Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Phenol Sulfonamide Sulfide Alkene

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.766429-
DOCK_BASE_INTER_RANK-0.860388-
DOCK_BASE_INTER_RANK-0.769904-
DOCK_BASE_INTER_RANK-0.910892-
DOCK_BASE_INTER_RANK-0.767932-
DOCK_BASE_INTER_RANK-1.022300-
DOCK_BASE_INTER_RANK-0.830769-
DOCK_BASE_INTER_RANK-1.002530-
DOCK_BASE_INTER_RANK-0.623323-
DOCK_BASE_INTER_RANK-0.725010-
DOCK_BASE_INTER_RANK-0.713197-
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_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK3.474987-
DOCK_FINAL_RANK3.353230-
DOCK_FINAL_RANK1.762292-
DOCK_FINAL_RANK2.305279-
DOCK_FINAL_RANK4.987550-
DOCK_FINAL_RANK3.012609-
DOCK_FINAL_RANK1.941315-
DOCK_FINAL_RANK4.770867-
DOCK_FINAL_RANK1.039942-
DOCK_FINAL_RANK3.797852-
DOCK_FINAL_RANK1.875603-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
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:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
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:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
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:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR171-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
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_OVERLAP0.660675-
DOCK_MAX_CLASH_OVERLAP0.649975-
DOCK_MAX_CLASH_OVERLAP0.649945-
DOCK_MAX_CLASH_OVERLAP0.660581-
DOCK_MAX_CLASH_OVERLAP0.670611-
DOCK_MAX_CLASH_OVERLAP0.649970-
DOCK_MAX_CLASH_OVERLAP0.643836-
DOCK_MAX_CLASH_OVERLAP0.660670-
DOCK_MAX_CLASH_OVERLAP0.635364-
DOCK_MAX_CLASH_OVERLAP0.670638-
DOCK_MAX_CLASH_OVERLAP0.663285-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.957256-
DOCK_PRE_RANK3.411919-
DOCK_PRE_RANK3.747324-
DOCK_PRE_RANK1.901779-
DOCK_PRE_RANK2.957024-
DOCK_PRE_RANK4.722104-
DOCK_PRE_RANK3.310852-
DOCK_PRE_RANK1.799030-
DOCK_PRE_RANK4.935069-
DOCK_PRE_RANK2.256096-
DOCK_PRE_RANK1.689338-
DOCK_PRIMARY_POSE_ID5705-
DOCK_PRIMARY_POSE_ID13218-
DOCK_PRIMARY_POSE_ID8397-
DOCK_PRIMARY_POSE_ID10556-
DOCK_PRIMARY_POSE_ID6350-
DOCK_PRIMARY_POSE_ID376-
DOCK_PRIMARY_POSE_ID3692-
DOCK_PRIMARY_POSE_ID7718-
DOCK_PRIMARY_POSE_ID7080-
DOCK_PRIMARY_POSE_ID5029-
DOCK_PRIMARY_POSE_ID11846-
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_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU226;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:ASN91;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR473-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR45;A:THR74;A:TYR17;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
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:PRO52;A:PRO91;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_SCAFFOLDO=c1nc(SCC=Cc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCC=Cc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SCC=Cc2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCC=Cc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCC=Cc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCC=Cc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SCC=Cc2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCC=Cc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCC=Cc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCC=Cc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCC=Cc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-21.663800-
DOCK_SCORE-26.696900-
DOCK_SCORE-14.002200-
DOCK_SCORE-32.860500-
DOCK_SCORE-28.056700-
DOCK_SCORE-22.324500-
DOCK_SCORE-23.806300-
DOCK_SCORE-19.604200-
DOCK_SCORE-26.554800-
DOCK_SCORE-25.367700-
DOCK_SCORE-25.554600-
DOCK_SCORE_INTER-19.946300-
DOCK_SCORE_INTER-24.573800-
DOCK_SCORE_INTER-27.532400-
DOCK_SCORE_INTER-23.200300-
DOCK_SCORE_INTER-24.525700-
DOCK_SCORE_INTER-32.080900-
DOCK_SCORE_INTER-32.713500-
DOCK_SCORE_INTER-24.636900-
DOCK_SCORE_INTER-22.822300-
DOCK_SCORE_INTER-29.148600-
DOCK_SCORE_INTER-26.584600-
DOCK_SCORE_INTER_KCAL-4.764094-
DOCK_SCORE_INTER_KCAL-5.541299-
DOCK_SCORE_INTER_KCAL-6.962027-
DOCK_SCORE_INTER_KCAL-7.662395-
DOCK_SCORE_INTER_KCAL-7.813489-
DOCK_SCORE_INTER_KCAL-6.576004-
DOCK_SCORE_INTER_KCAL-6.349625-
DOCK_SCORE_INTER_KCAL-5.869354-
DOCK_SCORE_INTER_KCAL-5.884425-
DOCK_SCORE_INTER_KCAL-5.451015-
DOCK_SCORE_INTER_KCAL-5.857865-
DOCK_SCORE_INTER_NORM-0.769904-
DOCK_SCORE_INTER_NORM-0.623323-
DOCK_SCORE_INTER_NORM-0.767932-
DOCK_SCORE_INTER_NORM-0.830769-
DOCK_SCORE_INTER_NORM-1.002530-
DOCK_SCORE_INTER_NORM-0.725010-
DOCK_SCORE_INTER_NORM-0.860388-
DOCK_SCORE_INTER_NORM-0.766429-
DOCK_SCORE_INTER_NORM-0.910892-
DOCK_SCORE_INTER_NORM-0.713197-
DOCK_SCORE_INTER_NORM-1.022300-
DOCK_SCORE_INTRA-0.980783-
DOCK_SCORE_INTRA4.788030-
DOCK_SCORE_INTRA2.164760-
DOCK_SCORE_INTRA-0.112278-
DOCK_SCORE_INTRA0.497792-
DOCK_SCORE_INTRA1.091900-
DOCK_SCORE_INTRA0.830597-
DOCK_SCORE_INTRA1.536480-
DOCK_SCORE_INTRA5.944090-
DOCK_SCORE_INTRA4.910020-
DOCK_SCORE_INTRA-0.146997-
DOCK_SCORE_INTRA_KCAL0.260796-
DOCK_SCORE_INTRA_KCAL0.198385-
DOCK_SCORE_INTRA_KCAL0.118896-
DOCK_SCORE_INTRA_KCAL1.143602-
DOCK_SCORE_INTRA_KCAL0.517044-
DOCK_SCORE_INTRA_KCAL1.419722-
DOCK_SCORE_INTRA_KCAL-0.026817-
DOCK_SCORE_INTRA_KCAL1.172739-
DOCK_SCORE_INTRA_KCAL-0.035110-
DOCK_SCORE_INTRA_KCAL0.366982-
DOCK_SCORE_INTRA_KCAL-0.234256-
DOCK_SCORE_INTRA_NORM0.034122-
DOCK_SCORE_INTRA_NORM0.067649-
DOCK_SCORE_INTRA_NORM0.149626-
DOCK_SCORE_INTRA_NORM-0.030649-
DOCK_SCORE_INTRA_NORM0.048015-
DOCK_SCORE_INTRA_NORM0.153438-
DOCK_SCORE_INTRA_NORM0.015556-
DOCK_SCORE_INTRA_NORM0.025956-
DOCK_SCORE_INTRA_NORM-0.004594-
DOCK_SCORE_INTRA_NORM0.185753-
DOCK_SCORE_INTRA_NORM-0.003509-
DOCK_SCORE_KCAL-5.686040-
DOCK_SCORE_KCAL-6.342508-
DOCK_SCORE_KCAL-6.103614-
DOCK_SCORE_KCAL-4.682385-
DOCK_SCORE_KCAL-7.848599-
DOCK_SCORE_KCAL-6.058974-
DOCK_SCORE_KCAL-5.332118-
DOCK_SCORE_KCAL-5.174312-
DOCK_SCORE_KCAL-6.376448-
DOCK_SCORE_KCAL-3.344369-
DOCK_SCORE_KCAL-6.701231-
DOCK_SCORE_NORM-0.834277-
DOCK_SCORE_NORM-0.792739-
DOCK_SCORE_NORM-0.829838-
DOCK_SCORE_NORM-0.612632-
DOCK_SCORE_NORM-0.798582-
DOCK_SCORE_NORM-0.437570-
DOCK_SCORE_NORM-0.876770-
DOCK_SCORE_NORM-0.697641-
DOCK_SCORE_NORM-1.026890-
DOCK_SCORE_NORM-0.743948-
DOCK_SCORE_NORM-0.676995-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.738072-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.011478-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000359-
DOCK_SCORE_RESTR_NORM0.023065-
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_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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_FORMULAC21H21N5O4S2-
DOCK_SOURCE_HBA8.000000-
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_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
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_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.159470-
DOCK_SOURCE_LOGP2.916800-
DOCK_SOURCE_LOGP2.916800-
DOCK_SOURCE_LOGP2.916800-
DOCK_SOURCE_LOGP3.329100-
DOCK_SOURCE_LOGP3.329100-
DOCK_SOURCE_LOGP3.159470-
DOCK_SOURCE_LOGP3.159470-
DOCK_SOURCE_LOGP2.916800-
DOCK_SOURCE_LOGP2.916800-
DOCK_SOURCE_LOGP2.916800-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_MW471.564000-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
DOCK_SOURCE_NAMENMT-TY0620-
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_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.300000-
DOCK_SOURCE_TPSA147.300000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_STRAIN_DELTA45.069532-
DOCK_STRAIN_DELTA29.320529-
DOCK_STRAIN_DELTA34.163042-
DOCK_STRAIN_DELTA37.442832-
DOCK_STRAIN_DELTA30.873581-
DOCK_STRAIN_DELTA40.833147-
DOCK_STRAIN_DELTA49.045530-
DOCK_STRAIN_DELTA35.032042-
DOCK_STRAIN_DELTA46.567709-
DOCK_STRAIN_DELTA35.976375-
DOCK_STRAIN_DELTA34.371232-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT20-
DOCK_TARGETT18-
DOCK_TARGETT10-
DOCK_TARGETT01-
DOCK_TARGETT12-
DOCK_TARGETT06-
DOCK_TARGETT13-
DOCK_TARGETT09-
DOCK_TARGETT16-
EXACT_MASS471.10349615199993Da
FORMULAC21H21N5O4S2-
HBA8-
HBD4-
LOGP3.3291000000000013-
MOL_WEIGHT471.5640000000002g/mol
QED_SCORE0.2888491976372688-
ROTATABLE_BONDS8-
TPSA147.29999999999998A^2

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
T06 T06 selection_import_t06 1
native pose available
 1.0399415523302338 -19.6042 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.7622918572042872 -21.6638 11 0.85 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.8756034248014986 -14.0022 8 1.00 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.941314636855978 -32.8605 14 0.74 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.3052789623162595 -25.3677 14 0.67 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.0126089501724107 -22.3245 9 0.75 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.3532299697325993 -26.6969 17 0.81 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.4749873966025415 -23.8063 13 0.72 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.797851917357343 -25.5546 17 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.770866832306279 -28.0567 15 0.79 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.987550321084067 -26.5548 15 0.94 - Best pose
T06 — T06 1 poses · report selection_import_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
306 1.0399415523302338 -0.766429 -19.6042 2 20 16 0.76 0.20 0.25 0.25 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 49.0 Open pose
T18 — T18 1 poses · report selection_import_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
325 1.7622918572042872 -0.72501 -21.6638 5 16 11 0.85 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 45.1 Open pose
T20 — T20 1 poses · report selection_import_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
339 1.8756034248014986 -0.623323 -14.0022 6 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 46.6 Open pose
T08 — T08 1 poses · report selection_import_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
288 1.941314636855978 -1.0223 -32.8605 10 15 14 0.74 0.50 0.40 0.60 - no geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 29.3 Open pose
T09 — T09 1 poses · report selection_import_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
287 2.3052789623162595 -0.860388 -25.3677 5 17 14 0.67 0.29 0.17 0.17 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.4 Open pose
T16 — T16 1 poses · report selection_import_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
391 3.0126089501724107 -0.713197 -22.3245 7 16 9 0.75 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.4 Open pose
T01 — T01 1 poses · report selection_import_t01
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
376 3.3532299697325993 -0.830769 -26.6969 7 19 17 0.81 0.00 0.00 0.20 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
T11 — T11 1 poses · report selection_import_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
306 3.4749873966025415 -0.769904 -23.8063 7 16 13 0.72 0.60 0.60 0.75 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 40.8 Open pose
T10 — T10 1 poses · report selection_import_t10
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
254 3.797851917357343 -0.767932 -25.5546 10 21 17 1.00 0.46 0.36 0.45 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.0 Open pose
T13 — T13 1 poses · report selection_import_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
267 4.770866832306279 -0.910892 -28.0567 7 21 15 0.79 0.33 0.43 0.43 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 34.2 Open pose
T12 — T12 1 poses · report selection_import_t12
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
266 4.987550321084067 -1.00253 -26.5548 11 18 15 0.94 0.58 0.50 0.50 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 36.0 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

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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