FAIRMol

Z56833421

ID 263

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O

Formula: C16H18N4O5S | MW: 378.4100000000002

LogP: 0.7892999999999999 | TPSA: 127.51000000000002

HBA/HBD: 9/4 | RotB: 5

InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Phenol ×3 Tertiary amine Imine Ether

Ring system

Benzene Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.045130-
DOCK_BASE_INTER_RANK-1.015490-
DOCK_BASE_INTER_RANK-0.876062-
DOCK_BASE_INTER_RANK-1.114540-
DOCK_BASE_INTER_RANK-1.004100-
DOCK_BASE_INTER_RANK-1.147020-
DOCK_BASE_INTER_RANK-1.088510-
DOCK_BASE_INTER_RANK-0.904088-
DOCK_BASE_INTER_RANK-0.869936-
DOCK_BASE_INTER_RANK-0.939152-
DOCK_BASE_INTER_RANK-0.991863-
DOCK_BASE_INTER_RANK-1.078840-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.745583-
DOCK_FINAL_RANK1.772421-
DOCK_FINAL_RANK1.689042-
DOCK_FINAL_RANK4.532162-
DOCK_FINAL_RANK1.778384-
DOCK_FINAL_RANK2.180102-
DOCK_FINAL_RANK4.437704-
DOCK_FINAL_RANK4.424816-
DOCK_FINAL_RANK3.847743-
DOCK_FINAL_RANK2.295009-
DOCK_FINAL_RANK4.090579-
DOCK_FINAL_RANK2.486687-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.633242-
DOCK_MAX_CLASH_OVERLAP0.606639-
DOCK_MAX_CLASH_OVERLAP0.612945-
DOCK_MAX_CLASH_OVERLAP0.612409-
DOCK_MAX_CLASH_OVERLAP0.606706-
DOCK_MAX_CLASH_OVERLAP0.606609-
DOCK_MAX_CLASH_OVERLAP0.606878-
DOCK_MAX_CLASH_OVERLAP0.632390-
DOCK_MAX_CLASH_OVERLAP0.606670-
DOCK_MAX_CLASH_OVERLAP0.612991-
DOCK_MAX_CLASH_OVERLAP0.612868-
DOCK_MAX_CLASH_OVERLAP0.612949-
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_POSE_COUNT1-
DOCK_PRE_RANK1.668633-
DOCK_PRE_RANK1.674817-
DOCK_PRE_RANK1.658418-
DOCK_PRE_RANK4.417143-
DOCK_PRE_RANK1.723014-
DOCK_PRE_RANK2.088568-
DOCK_PRE_RANK4.393400-
DOCK_PRE_RANK4.326496-
DOCK_PRE_RANK3.750198-
DOCK_PRE_RANK2.213174-
DOCK_PRE_RANK4.010771-
DOCK_PRE_RANK2.403752-
DOCK_PRIMARY_POSE_ID578-
DOCK_PRIMARY_POSE_ID1247-
DOCK_PRIMARY_POSE_ID3924-
DOCK_PRIMARY_POSE_ID6644-
DOCK_PRIMARY_POSE_ID7343-
DOCK_PRIMARY_POSE_ID7997-
DOCK_PRIMARY_POSE_ID9358-
DOCK_PRIMARY_POSE_ID10081-
DOCK_PRIMARY_POSE_ID11416-
DOCK_PRIMARY_POSE_ID12099-
DOCK_PRIMARY_POSE_ID13443-
DOCK_PRIMARY_POSE_ID14130-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
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:THR184;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LEU382;A:LYS51;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:TYR408;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG287;A:ARG361;A:CYS375;A:GLY286;A:GLY376;A:ILE199;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(Cc1csc(N2CCOCC2)n1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCORE-22.149900-
DOCK_SCORE-23.189400-
DOCK_SCORE-18.549200-
DOCK_SCORE-27.988900-
DOCK_SCORE-24.759200-
DOCK_SCORE-29.589000-
DOCK_SCORE-28.813000-
DOCK_SCORE-20.673400-
DOCK_SCORE-20.868000-
DOCK_SCORE-19.455900-
DOCK_SCORE-19.976800-
DOCK_SCORE-24.842900-
DOCK_SCORE_INTER-27.173300-
DOCK_SCORE_INTER-26.402700-
DOCK_SCORE_INTER-22.777600-
DOCK_SCORE_INTER-28.978100-
DOCK_SCORE_INTER-26.106600-
DOCK_SCORE_INTER-29.822500-
DOCK_SCORE_INTER-28.301200-
DOCK_SCORE_INTER-23.506300-
DOCK_SCORE_INTER-22.618300-
DOCK_SCORE_INTER-24.417900-
DOCK_SCORE_INTER-25.788400-
DOCK_SCORE_INTER-28.049800-
DOCK_SCORE_INTER_KCAL-6.490234-
DOCK_SCORE_INTER_KCAL-6.306179-
DOCK_SCORE_INTER_KCAL-5.440339-
DOCK_SCORE_INTER_KCAL-6.921303-
DOCK_SCORE_INTER_KCAL-6.235457-
DOCK_SCORE_INTER_KCAL-7.122985-
DOCK_SCORE_INTER_KCAL-6.759628-
DOCK_SCORE_INTER_KCAL-5.614386-
DOCK_SCORE_INTER_KCAL-5.402290-
DOCK_SCORE_INTER_KCAL-5.832118-
DOCK_SCORE_INTER_KCAL-6.159456-
DOCK_SCORE_INTER_KCAL-6.699583-
DOCK_SCORE_INTER_NORM-1.045130-
DOCK_SCORE_INTER_NORM-1.015490-
DOCK_SCORE_INTER_NORM-0.876062-
DOCK_SCORE_INTER_NORM-1.114540-
DOCK_SCORE_INTER_NORM-1.004100-
DOCK_SCORE_INTER_NORM-1.147020-
DOCK_SCORE_INTER_NORM-1.088510-
DOCK_SCORE_INTER_NORM-0.904088-
DOCK_SCORE_INTER_NORM-0.869936-
DOCK_SCORE_INTER_NORM-0.939152-
DOCK_SCORE_INTER_NORM-0.991863-
DOCK_SCORE_INTER_NORM-1.078840-
DOCK_SCORE_INTRA5.023370-
DOCK_SCORE_INTRA3.213240-
DOCK_SCORE_INTRA3.120760-
DOCK_SCORE_INTRA0.989199-
DOCK_SCORE_INTRA1.347380-
DOCK_SCORE_INTRA0.233487-
DOCK_SCORE_INTRA-0.511771-
DOCK_SCORE_INTRA2.832930-
DOCK_SCORE_INTRA1.750330-
DOCK_SCORE_INTRA4.962090-
DOCK_SCORE_INTRA5.811630-
DOCK_SCORE_INTRA3.206900-
DOCK_SCORE_INTRA_KCAL1.199812-
DOCK_SCORE_INTRA_KCAL0.767470-
DOCK_SCORE_INTRA_KCAL0.745381-
DOCK_SCORE_INTRA_KCAL0.236266-
DOCK_SCORE_INTRA_KCAL0.321816-
DOCK_SCORE_INTRA_KCAL0.055767-
DOCK_SCORE_INTRA_KCAL-0.122234-
DOCK_SCORE_INTRA_KCAL0.676634-
DOCK_SCORE_INTRA_KCAL0.418059-
DOCK_SCORE_INTRA_KCAL1.185175-
DOCK_SCORE_INTRA_KCAL1.388085-
DOCK_SCORE_INTRA_KCAL0.765955-
DOCK_SCORE_INTRA_NORM0.193206-
DOCK_SCORE_INTRA_NORM0.123586-
DOCK_SCORE_INTRA_NORM0.120029-
DOCK_SCORE_INTRA_NORM0.038046-
DOCK_SCORE_INTRA_NORM0.051822-
DOCK_SCORE_INTRA_NORM0.008980-
DOCK_SCORE_INTRA_NORM-0.019683-
DOCK_SCORE_INTRA_NORM0.108959-
DOCK_SCORE_INTRA_NORM0.067321-
DOCK_SCORE_INTRA_NORM0.190850-
DOCK_SCORE_INTRA_NORM0.223524-
DOCK_SCORE_INTRA_NORM0.123342-
DOCK_SCORE_KCAL-5.290415-
DOCK_SCORE_KCAL-5.538695-
DOCK_SCORE_KCAL-4.430402-
DOCK_SCORE_KCAL-6.685037-
DOCK_SCORE_KCAL-5.913636-
DOCK_SCORE_KCAL-7.067214-
DOCK_SCORE_KCAL-6.881870-
DOCK_SCORE_KCAL-4.937759-
DOCK_SCORE_KCAL-4.984238-
DOCK_SCORE_KCAL-4.646964-
DOCK_SCORE_KCAL-4.771379-
DOCK_SCORE_KCAL-5.933627-
DOCK_SCORE_NORM-0.851920-
DOCK_SCORE_NORM-0.891902-
DOCK_SCORE_NORM-0.713433-
DOCK_SCORE_NORM-1.076500-
DOCK_SCORE_NORM-0.952278-
DOCK_SCORE_NORM-1.138040-
DOCK_SCORE_NORM-1.108190-
DOCK_SCORE_NORM-0.795129-
DOCK_SCORE_NORM-0.802616-
DOCK_SCORE_NORM-0.748302-
DOCK_SCORE_NORM-0.768339-
DOCK_SCORE_NORM-0.955496-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.107600-
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_NORM0.042600-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP1.629600-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
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_RINGS3.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA131.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_STRAIN_DELTA46.722144-
DOCK_STRAIN_DELTA54.884804-
DOCK_STRAIN_DELTA23.959952-
DOCK_STRAIN_DELTA61.443789-
DOCK_STRAIN_DELTA37.342557-
DOCK_STRAIN_DELTA52.539770-
DOCK_STRAIN_DELTA31.892366-
DOCK_STRAIN_DELTA55.158929-
DOCK_STRAIN_DELTA54.862174-
DOCK_STRAIN_DELTA48.704418-
DOCK_STRAIN_DELTA47.886492-
DOCK_STRAIN_DELTA49.145569-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
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_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS378.09979067599994Da
FORMULAC16H18N4O5S-
HBA9-
HBD4-
LOGP0.7892999999999999-
MOL_WEIGHT378.4100000000002g/mol
QED_SCORE0.34400734716586995-
ROTATABLE_BONDS5-
TPSA127.51000000000002A^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
 1.6890420589433734 -18.5492 14 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.7455832875701298 -22.1499 11 0.52 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.7724214234298203 -23.1894 11 0.52 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.7783840791674765 -24.7592 12 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.1801023352322155 -29.589 14 0.88 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.2950088551183443 -19.4559 8 0.62 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.4866872836960074 -24.8429 12 0.86 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.847742802334122 -20.868 8 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.090578712367698 -19.9768 6 0.75 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.424815777537417 -20.6734 6 0.46 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.437704091940646 -28.813 9 0.60 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.53216170732747 -27.9889 17 1.00 - 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
538 1.6890420589433734 -0.876062 -18.5492 5 17 14 0.67 0.20 0.25 0.25 - no geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 24.0 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
578 1.7455832875701298 -1.04513 -22.1499 6 14 11 0.52 0.40 0.40 0.40 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 46.7 Open pose
T02 — T02 1 poses · report selection_import_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
569 1.7724214234298203 -1.01549 -23.1894 6 14 11 0.52 0.40 0.40 0.40 - no geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 54.9 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
569 1.7783840791674765 -1.0041 -24.7592 6 16 12 0.67 0.20 0.20 0.25 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.3 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
545 2.1801023352322155 -1.14702 -29.589 14 14 14 0.88 0.67 0.60 0.60 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 52.5 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
578 2.2950088551183443 -0.939152 -19.4559 10 15 8 0.62 - - - - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 48.7 Open pose
T21 — T21 1 poses · report selection_import_t21
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
572 2.4866872836960074 -1.07884 -24.8429 11 15 12 0.86 0.42 0.44 0.50 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 49.1 Open pose
T17 — T17 1 poses · report selection_import_t17
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
573 3.847742802334122 -0.869936 -20.868 10 17 8 0.67 1.00 1.00 1.00 - no geometry warning; 5 clashes; 3 protein clashes; high strain Δ 54.9 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
564 4.090578712367698 -0.991863 -19.9768 10 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 47.9 Open pose
T15 — T15 1 poses · report selection_import_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
595 4.424815777537417 -0.904088 -20.6734 8 14 6 0.46 - - - - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 55.2 Open pose
T14 — T14 1 poses · report selection_import_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
550 4.437704091940646 -1.08851 -28.813 14 16 9 0.60 0.50 0.60 0.60 - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.9 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
548 4.53216170732747 -1.11454 -27.9889 13 18 17 1.00 0.46 0.45 0.64 - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 61.4 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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