FAIRMol

TC394

ID 824

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

SMILES: Cc1c(C)c2c(c(C)c1O)SC[C@@](C)(c1nnc(CCc3ccc(O)c(O)c3)o1)O2

Formula: C22H24N2O5S | MW: 428.5100000000002

LogP: 4.296760000000004 | TPSA: 108.84000000000002

HBA/HBD: 8/3 | RotB: 4

InChIKey: GNOZQWCYBOBQRY-QFIPXVFZSA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Sulfide Ether

Ring system

Benzene ×2 Oxadiazole 1,3,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.014550-
DOCK_BASE_INTER_RANK-1.076920-
DOCK_BASE_INTER_RANK-0.810730-
DOCK_BASE_INTER_RANK-1.046990-
DOCK_BASE_INTER_RANK-0.909325-
DOCK_BASE_INTER_RANK-0.951260-
DOCK_BASE_INTER_RANK-0.989229-
DOCK_BASE_INTER_RANK-1.088460-
DOCK_BASE_INTER_RANK-0.950902-
DOCK_BASE_INTER_RANK-0.712441-
DOCK_BASE_INTER_RANK-1.229730-
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_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.800635-
DOCK_FINAL_RANK1.895647-
DOCK_FINAL_RANK3.516947-
DOCK_FINAL_RANK1.000284-
DOCK_FINAL_RANK1.699162-
DOCK_FINAL_RANK2.786104-
DOCK_FINAL_RANK1.525244-
DOCK_FINAL_RANK2.674106-
DOCK_FINAL_RANK1.540348-
DOCK_FINAL_RANK2.963013-
DOCK_FINAL_RANK2.673921-
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:ALA1701-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
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:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
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:ILE761-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.610907-
DOCK_MAX_CLASH_OVERLAP0.611011-
DOCK_MAX_CLASH_OVERLAP0.611049-
DOCK_MAX_CLASH_OVERLAP0.611007-
DOCK_MAX_CLASH_OVERLAP0.610944-
DOCK_MAX_CLASH_OVERLAP0.611014-
DOCK_MAX_CLASH_OVERLAP0.610968-
DOCK_MAX_CLASH_OVERLAP0.611003-
DOCK_MAX_CLASH_OVERLAP0.610982-
DOCK_MAX_CLASH_OVERLAP0.610956-
DOCK_MAX_CLASH_OVERLAP0.610918-
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_RANK2.763261-
DOCK_PRE_RANK3.500420-
DOCK_PRE_RANK1.680986-
DOCK_PRE_RANK1.873520-
DOCK_PRE_RANK1.501186-
DOCK_PRE_RANK2.945130-
DOCK_PRE_RANK0.968265-
DOCK_PRE_RANK1.511119-
DOCK_PRE_RANK2.641490-
DOCK_PRE_RANK3.777891-
DOCK_PRE_RANK2.652898-
DOCK_PRIMARY_POSE_ID4298-
DOCK_PRIMARY_POSE_ID11104-
DOCK_PRIMARY_POSE_ID6264-
DOCK_PRIMARY_POSE_ID13781-
DOCK_PRIMARY_POSE_ID8296-
DOCK_PRIMARY_POSE_ID4981-
DOCK_PRIMARY_POSE_ID7637-
DOCK_PRIMARY_POSE_ID9853-
DOCK_PRIMARY_POSE_ID6997-
DOCK_PRIMARY_POSE_ID960-
DOCK_PRIMARY_POSE_ID11772-
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_t07-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLU138;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_CONTACTSB:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:TYR221;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
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:SER46;A:THR45;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCORE-28.531600-
DOCK_SCORE-34.976000-
DOCK_SCORE-22.366600-
DOCK_SCORE-25.452800-
DOCK_SCORE-28.746100-
DOCK_SCORE-26.621500-
DOCK_SCORE-17.707900-
DOCK_SCORE-27.643500-
DOCK_SCORE-27.624500-
DOCK_SCORE-27.098800-
DOCK_SCORE-31.481900-
DOCK_SCORE_INTER-21.373200-
DOCK_SCORE_INTER-27.279800-
DOCK_SCORE_INTER-31.409600-
DOCK_SCORE_INTER-29.676900-
DOCK_SCORE_INTER-36.891900-
DOCK_SCORE_INTER-32.307700-
DOCK_SCORE_INTER-32.653800-
DOCK_SCORE_INTER-24.321900-
DOCK_SCORE_INTER-28.537800-
DOCK_SCORE_INTER-30.436500-
DOCK_SCORE_INTER-28.527100-
DOCK_SCORE_INTER_KCAL-7.269636-
DOCK_SCORE_INTER_KCAL-7.716565-
DOCK_SCORE_INTER_KCAL-7.502057-
DOCK_SCORE_INTER_KCAL-7.799230-
DOCK_SCORE_INTER_KCAL-6.816139-
DOCK_SCORE_INTER_KCAL-6.515671-
DOCK_SCORE_INTER_KCAL-8.811483-
DOCK_SCORE_INTER_KCAL-5.809189-
DOCK_SCORE_INTER_KCAL-5.104903-
DOCK_SCORE_INTER_KCAL-6.813584-
DOCK_SCORE_INTER_KCAL-7.088209-
DOCK_SCORE_INTER_NORM-0.950902-
DOCK_SCORE_INTER_NORM-0.951260-
DOCK_SCORE_INTER_NORM-1.088460-
DOCK_SCORE_INTER_NORM-1.076920-
DOCK_SCORE_INTER_NORM-0.909325-
DOCK_SCORE_INTER_NORM-1.229730-
DOCK_SCORE_INTER_NORM-0.989229-
DOCK_SCORE_INTER_NORM-1.046990-
DOCK_SCORE_INTER_NORM-0.810730-
DOCK_SCORE_INTER_NORM-0.712441-
DOCK_SCORE_INTER_NORM-1.014550-
DOCK_SCORE_INTRA2.878010-
DOCK_SCORE_INTRA0.883528-
DOCK_SCORE_INTRA1.915930-
DOCK_SCORE_INTRA-0.208341-
DOCK_SCORE_INTRA3.665320-
DOCK_SCORE_INTRA2.578070-
DOCK_SCORE_INTRA6.032310-
DOCK_SCORE_INTRA0.825791-
DOCK_SCORE_INTRA1.942340-
DOCK_SCORE_INTRA1.826980-
DOCK_SCORE_INTRA2.812000-
DOCK_SCORE_INTRA_KCAL0.457612-
DOCK_SCORE_INTRA_KCAL0.615762-
DOCK_SCORE_INTRA_KCAL0.211027-
DOCK_SCORE_INTRA_KCAL0.671635-
DOCK_SCORE_INTRA_KCAL0.875447-
DOCK_SCORE_INTRA_KCAL0.463920-
DOCK_SCORE_INTRA_KCAL0.687401-
DOCK_SCORE_INTRA_KCAL0.197237-
DOCK_SCORE_INTRA_KCAL0.436367-
DOCK_SCORE_INTRA_KCAL-0.049761-
DOCK_SCORE_INTRA_KCAL1.440793-
DOCK_SCORE_INTRA_NORM0.093733-
DOCK_SCORE_INTRA_NORM0.201077-
DOCK_SCORE_INTRA_NORM0.122177-
DOCK_SCORE_INTRA_NORM0.029451-
DOCK_SCORE_INTRA_NORM0.064744-
DOCK_SCORE_INTRA_NORM0.027526-
DOCK_SCORE_INTRA_NORM-0.006945-
DOCK_SCORE_INTRA_NORM0.063864-
DOCK_SCORE_INTRA_NORM0.085936-
DOCK_SCORE_INTRA_NORM0.060900-
DOCK_SCORE_INTRA_NORM0.095934-
DOCK_SCORE_KCAL-6.079299-
DOCK_SCORE_KCAL-6.472440-
DOCK_SCORE_KCAL-7.519326-
DOCK_SCORE_KCAL-6.358439-
DOCK_SCORE_KCAL-6.602539-
DOCK_SCORE_KCAL-5.342173-
DOCK_SCORE_KCAL-8.353878-
DOCK_SCORE_KCAL-4.229461-
DOCK_SCORE_KCAL-6.814659-
DOCK_SCORE_KCAL-6.865891-
DOCK_SCORE_KCAL-6.598001-
DOCK_SCORE_NORM-0.920817-
DOCK_SCORE_NORM-0.887383-
DOCK_SCORE_NORM-0.745553-
DOCK_SCORE_NORM-1.165870-
DOCK_SCORE_NORM-0.951053-
DOCK_SCORE_NORM-0.903294-
DOCK_SCORE_NORM-0.848426-
DOCK_SCORE_NORM-0.958205-
DOCK_SCORE_NORM-0.921451-
DOCK_SCORE_NORM-1.049400-
DOCK_SCORE_NORM-0.590263-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.012982-
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_NORM0.000433-
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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
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_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_STRAIN_DELTA17.761585-
DOCK_STRAIN_DELTA25.236684-
DOCK_STRAIN_DELTA14.258290-
DOCK_STRAIN_DELTA18.263651-
DOCK_STRAIN_DELTA23.033640-
DOCK_STRAIN_DELTA12.616939-
DOCK_STRAIN_DELTA19.303317-
DOCK_STRAIN_DELTA18.344259-
DOCK_STRAIN_DELTA24.859476-
DOCK_STRAIN_DELTA16.833553-
DOCK_STRAIN_DELTA13.975132-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT07-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT02-
DOCK_TARGETT15-
EXACT_MASS428.1405928679999Da
FORMULAC22H24N2O5S-
HBA8-
HBD3-
LOGP4.296760000000004-
MOL_WEIGHT428.5100000000002g/mol
QED_SCORE0.5280236080740092-
ROTATABLE_BONDS4-
TPSA108.84000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 1.0002836345185844 -26.6215 15 0.79 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.5252442588545212 -27.6245 12 0.67 - Best pose
T10 T10 selection_import_t10 1
native pose available
 1.5403483803564857 -31.4819 17 1.00 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.6991620051974223 -27.6435 16 0.76 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.8956473250635177 -34.976 15 0.79 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.6739207383568 -28.5316 15 0.94 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.6741062000380964 -22.3666 7 0.58 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.7861040377782764 -17.7079 9 0.69 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.963012599656211 -27.0988 14 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.5169470996767815 -28.7461 13 0.68 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.800634546873207 -25.4528 7 0.54 - Best 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
240 1.0002836345185844 -1.08846 -26.6215 7 18 15 0.79 0.33 0.20 0.20 - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 24.9 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
223 1.5252442588545212 -1.01455 -27.6245 5 12 12 0.67 0.40 0.40 0.50 - no geometry warning; 11 clashes; 8 protein contact clashes 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
168 1.5403483803564857 -1.07692 -31.4819 14 19 17 1.00 0.54 0.64 0.73 - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 23.0 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
282 1.6991620051974223 -0.950902 -27.6435 4 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash Open pose
T07 — T07 1 poses · report selection_import_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
235 1.8956473250635177 -1.22973 -34.976 7 18 15 0.79 0.33 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash 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
185 2.6739207383568 -1.04699 -28.5316 12 18 15 0.94 0.58 0.70 0.70 - no geometry warning; 12 clashes; 1 protein clash 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
261 2.6741062000380964 -0.81073 -22.3666 4 17 7 0.58 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.2 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
251 2.7861040377782764 -0.712441 -17.7079 5 15 9 0.69 - - - - no geometry warning; 14 clashes; 1 protein clash 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
223 2.963012599656211 -0.989229 -27.0988 11 18 14 1.00 0.58 0.67 0.62 - no geometry warning; 11 clashes; 1 protein clash 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
166 3.5169470996767815 -0.95126 -28.7461 7 15 13 0.68 0.33 0.29 0.29 - no geometry warning; 11 clashes; 2 protein clashes 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
367 3.800634546873207 -0.909325 -25.4528 7 9 7 0.54 - - - - no geometry warning; 12 clashes; 2 protein clashes Open pose
Loading PharmaFP-250 analysis…

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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