FAIRMol

MK21

ID 510

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: Cc1c(C)c2c(c(C[NH+]3CCN(Cc4ccc(NS(C)(=O)=O)cc4)CC3)c1O)CCC(C)(C)O2

Formula: C26H38N3O4S+ | MW: 488.67400000000026

LogP: 2.3848399999999996 | TPSA: 83.31000000000002

HBA/HBD: 5/3 | RotB: 6

InChIKey: DQIARCPMWWIAFI-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Hydroquinone Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Phenol Tertiary amine Sulfonamide Aryl ether Ether

Ring system

Benzene ×2 Piperazine Chromane Chromene Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.853080-
DOCK_BASE_INTER_RANK-0.790782-
DOCK_BASE_INTER_RANK-0.732684-
DOCK_BASE_INTER_RANK-0.910439-
DOCK_BASE_INTER_RANK-0.807497-
DOCK_BASE_INTER_RANK-0.690767-
DOCK_BASE_INTER_RANK-0.782028-
DOCK_BASE_INTER_RANK-0.678500-
DOCK_BASE_INTER_RANK-0.552763-
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_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.871522-
DOCK_FINAL_RANK1.270278-
DOCK_FINAL_RANK2.708556-
DOCK_FINAL_RANK3.528633-
DOCK_FINAL_RANK4.807073-
DOCK_FINAL_RANK3.547138-
DOCK_FINAL_RANK4.308043-
DOCK_FINAL_RANK1.490575-
DOCK_FINAL_RANK5.138774-
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:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2441-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP501-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP711-
DOCK_IFP::A:CYS1641-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR491-
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_MAX_CLASH_OVERLAP0.620240-
DOCK_MAX_CLASH_OVERLAP0.620260-
DOCK_MAX_CLASH_OVERLAP0.620170-
DOCK_MAX_CLASH_OVERLAP0.620123-
DOCK_MAX_CLASH_OVERLAP0.614295-
DOCK_MAX_CLASH_OVERLAP0.614387-
DOCK_MAX_CLASH_OVERLAP0.620245-
DOCK_MAX_CLASH_OVERLAP0.667752-
DOCK_MAX_CLASH_OVERLAP0.620326-
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_RANK2.821241-
DOCK_PRE_RANK1.222539-
DOCK_PRE_RANK2.673320-
DOCK_PRE_RANK3.468264-
DOCK_PRE_RANK4.745655-
DOCK_PRE_RANK3.501282-
DOCK_PRE_RANK4.254044-
DOCK_PRE_RANK1.393654-
DOCK_PRE_RANK5.078051-
DOCK_PRIMARY_POSE_ID318-
DOCK_PRIMARY_POSE_ID1654-
DOCK_PRIMARY_POSE_ID7015-
DOCK_PRIMARY_POSE_ID7653-
DOCK_PRIMARY_POSE_ID8308-
DOCK_PRIMARY_POSE_ID9864-
DOCK_PRIMARY_POSE_ID10516-
DOCK_PRIMARY_POSE_ID11792-
DOCK_PRIMARY_POSE_ID13177-
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_t03-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLN36;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:ASP50;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:CYS164;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER86;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA244;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:ASN91;A:ASP71;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;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:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(CN2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(CN2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(CN2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(CN2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCORE-25.890600-
DOCK_SCORE-24.758400-
DOCK_SCORE-25.871300-
DOCK_SCORE-24.791200-
DOCK_SCORE-25.990800-
DOCK_SCORE-21.372200-
DOCK_SCORE-25.353200-
DOCK_SCORE-19.734200-
DOCK_SCORE-15.315700-
DOCK_SCORE_INTER-29.004700-
DOCK_SCORE_INTER-26.886600-
DOCK_SCORE_INTER-24.911300-
DOCK_SCORE_INTER-30.954900-
DOCK_SCORE_INTER-27.454900-
DOCK_SCORE_INTER-23.486100-
DOCK_SCORE_INTER-26.589000-
DOCK_SCORE_INTER-23.069000-
DOCK_SCORE_INTER-18.793900-
DOCK_SCORE_INTER_KCAL-6.927657-
DOCK_SCORE_INTER_KCAL-6.421757-
DOCK_SCORE_INTER_KCAL-5.949964-
DOCK_SCORE_INTER_KCAL-7.393454-
DOCK_SCORE_INTER_KCAL-6.557493-
DOCK_SCORE_INTER_KCAL-5.609561-
DOCK_SCORE_INTER_KCAL-6.350676-
DOCK_SCORE_INTER_KCAL-5.509938-
DOCK_SCORE_INTER_KCAL-4.488848-
DOCK_SCORE_INTER_NORM-0.853080-
DOCK_SCORE_INTER_NORM-0.790782-
DOCK_SCORE_INTER_NORM-0.732684-
DOCK_SCORE_INTER_NORM-0.910439-
DOCK_SCORE_INTER_NORM-0.807497-
DOCK_SCORE_INTER_NORM-0.690767-
DOCK_SCORE_INTER_NORM-0.782028-
DOCK_SCORE_INTER_NORM-0.678500-
DOCK_SCORE_INTER_NORM-0.552763-
DOCK_SCORE_INTRA3.114090-
DOCK_SCORE_INTRA2.128150-
DOCK_SCORE_INTRA-1.674720-
DOCK_SCORE_INTRA6.141300-
DOCK_SCORE_INTRA1.464120-
DOCK_SCORE_INTRA2.113860-
DOCK_SCORE_INTRA1.235770-
DOCK_SCORE_INTRA3.334850-
DOCK_SCORE_INTRA3.478250-
DOCK_SCORE_INTRA_KCAL0.743788-
DOCK_SCORE_INTRA_KCAL0.508300-
DOCK_SCORE_INTRA_KCAL-0.400000-
DOCK_SCORE_INTRA_KCAL1.466825-
DOCK_SCORE_INTRA_KCAL0.349699-
DOCK_SCORE_INTRA_KCAL0.504887-
DOCK_SCORE_INTRA_KCAL0.295159-
DOCK_SCORE_INTRA_KCAL0.796516-
DOCK_SCORE_INTRA_KCAL0.830766-
DOCK_SCORE_INTRA_NORM0.091591-
DOCK_SCORE_INTRA_NORM0.062593-
DOCK_SCORE_INTRA_NORM-0.049256-
DOCK_SCORE_INTRA_NORM0.180626-
DOCK_SCORE_INTRA_NORM0.043062-
DOCK_SCORE_INTRA_NORM0.062172-
DOCK_SCORE_INTRA_NORM0.036346-
DOCK_SCORE_INTRA_NORM0.098084-
DOCK_SCORE_INTRA_NORM0.102302-
DOCK_SCORE_KCAL-6.183866-
DOCK_SCORE_KCAL-5.913445-
DOCK_SCORE_KCAL-6.179257-
DOCK_SCORE_KCAL-5.921279-
DOCK_SCORE_KCAL-6.207799-
DOCK_SCORE_KCAL-5.104664-
DOCK_SCORE_KCAL-6.055510-
DOCK_SCORE_KCAL-4.713435-
DOCK_SCORE_KCAL-3.658094-
DOCK_SCORE_NORM-0.761490-
DOCK_SCORE_NORM-0.728190-
DOCK_SCORE_NORM-0.760921-
DOCK_SCORE_NORM-0.729153-
DOCK_SCORE_NORM-0.764434-
DOCK_SCORE_NORM-0.628594-
DOCK_SCORE_NORM-0.745682-
DOCK_SCORE_NORM-0.580417-
DOCK_SCORE_NORM-0.450462-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.714642-
DOCK_SCORE_RESTR0.022412-
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_NORM0.021019-
DOCK_SCORE_RESTR_NORM0.000659-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_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_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_STRAIN_DELTA34.911234-
DOCK_STRAIN_DELTA33.651795-
DOCK_STRAIN_DELTA26.840860-
DOCK_STRAIN_DELTA39.631200-
DOCK_STRAIN_DELTA40.100714-
DOCK_STRAIN_DELTA32.696018-
DOCK_STRAIN_DELTA36.698329-
DOCK_STRAIN_DELTA54.622774-
DOCK_STRAIN_DELTA39.790438-
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_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS488.2577541160899Da
FORMULAC26H38N3O4S+-
HBA5-
HBD3-
LOGP2.3848399999999996-
MOL_WEIGHT488.67400000000026g/mol
QED_SCORE0.5816863626787311-
ROTATABLE_BONDS6-
TPSA83.31000000000002A^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
T03 T03 selection_import_t03 1
native pose available
 1.270277674689491 -24.7584 13 0.65 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.4905750210783255 -19.7342 8 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.70855588526072 -25.8713 12 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.871521513199985 -25.8906 18 0.86 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.5286327739905885 -24.7912 15 0.94 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.547138483489836 -21.3722 10 0.77 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.3080426726830545 -25.3532 7 0.58 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.807072804978598 -25.9908 16 0.84 - Best pose
T20 T20 selection_import_t20 1
native pose available
 5.138774342532221 -15.3157 6 0.75 - Best pose
T03 — T03 1 poses · report selection_import_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
299 1.270277674689491 -0.790782 -24.7584 3 14 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 33.7 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
271 1.4905750210783255 -0.6785 -19.7342 5 13 8 0.62 - - - - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 54.6 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
241 2.70855588526072 -0.732684 -25.8713 2 20 12 0.67 0.20 0.20 0.50 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.8 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
318 2.871521513199985 -0.85308 -25.8906 4 19 18 0.86 0.20 0.20 0.20 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 34.9 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
201 3.5286327739905885 -0.910439 -24.7912 13 17 15 0.94 0.50 0.60 0.60 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 39.6 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
378 3.547138483489836 -0.690767 -21.3722 3 14 10 0.77 - - - - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 32.7 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
351 4.3080426726830545 -0.782028 -25.3532 5 17 7 0.58 - - - - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 36.7 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
178 4.807072804978598 -0.807497 -25.9908 6 20 16 0.84 0.44 0.57 0.57 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 40.1 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
298 5.138774342532221 -0.552763 -15.3157 8 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 39.8 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.

Loading…

ADMET Profile

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

Loading…

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.
Loading…