FAIRMol

Z49633576

ID 992

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: O=[N+](O)c1ccc(N/N=C\c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1

Formula: C17H19N4O8S+ | MW: 439.4260000000003

LogP: 1.0699 | TPSA: 172.0

HBA/HBD: 9/5 | RotB: 6

InChIKey: RNQCELWKBGYWDS-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base

Functional group

Phenol ×3 Sulfonamide Imine Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.858251-
DOCK_BASE_INTER_RANK-1.016060-
DOCK_BASE_INTER_RANK-0.958585-
DOCK_BASE_INTER_RANK-1.216380-
DOCK_BASE_INTER_RANK-1.102060-
DOCK_BASE_INTER_RANK-1.049990-
DOCK_BASE_INTER_RANK-0.914409-
DOCK_BASE_INTER_RANK-0.756077-
DOCK_BASE_INTER_RANK-0.722846-
DOCK_BASE_INTER_RANK-1.224940-
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_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.151702-
DOCK_FINAL_RANK2.719345-
DOCK_FINAL_RANK1.279920-
DOCK_FINAL_RANK1.088468-
DOCK_FINAL_RANK4.713471-
DOCK_FINAL_RANK5.462554-
DOCK_FINAL_RANK2.397876-
DOCK_FINAL_RANK2.348562-
DOCK_FINAL_RANK2.169494-
DOCK_FINAL_RANK4.434827-
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_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:ALA2091-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3661-
DOCK_IFP::C:VAL551-
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_OVERLAP0.635072-
DOCK_MAX_CLASH_OVERLAP0.621988-
DOCK_MAX_CLASH_OVERLAP0.629091-
DOCK_MAX_CLASH_OVERLAP0.634976-
DOCK_MAX_CLASH_OVERLAP0.622056-
DOCK_MAX_CLASH_OVERLAP0.635710-
DOCK_MAX_CLASH_OVERLAP0.622038-
DOCK_MAX_CLASH_OVERLAP0.634987-
DOCK_MAX_CLASH_OVERLAP0.650591-
DOCK_MAX_CLASH_OVERLAP0.635047-
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_RANK3.006087-
DOCK_PRE_RANK2.580748-
DOCK_PRE_RANK1.171337-
DOCK_PRE_RANK0.948838-
DOCK_PRE_RANK4.532317-
DOCK_PRE_RANK5.325031-
DOCK_PRE_RANK2.243914-
DOCK_PRE_RANK2.210139-
DOCK_PRE_RANK2.017881-
DOCK_PRE_RANK4.285333-
DOCK_PRIMARY_POSE_ID1277-
DOCK_PRIMARY_POSE_ID1962-
DOCK_PRIMARY_POSE_ID3301-
DOCK_PRIMARY_POSE_ID5333-
DOCK_PRIMARY_POSE_ID8054-
DOCK_PRIMARY_POSE_ID8743-
DOCK_PRIMARY_POSE_ID10773-
DOCK_PRIMARY_POSE_ID11457-
DOCK_PRIMARY_POSE_ID12135-
DOCK_PRIMARY_POSE_ID12806-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
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:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG228;A:ARG287;A:FAD501;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU227;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:VAL366-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE198;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL366;C:VAL55-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCORE-17.418400-
DOCK_SCORE-22.438700-
DOCK_SCORE-27.930600-
DOCK_SCORE-35.511900-
DOCK_SCORE-23.637000-
DOCK_SCORE-29.384600-
DOCK_SCORE-20.344400-
DOCK_SCORE-21.853800-
DOCK_SCORE-19.139400-
DOCK_SCORE-33.303900-
DOCK_SCORE_INTER-25.747500-
DOCK_SCORE_INTER-30.481800-
DOCK_SCORE_INTER-28.757500-
DOCK_SCORE_INTER-36.491300-
DOCK_SCORE_INTER-33.061900-
DOCK_SCORE_INTER-31.499700-
DOCK_SCORE_INTER-27.432300-
DOCK_SCORE_INTER-22.682300-
DOCK_SCORE_INTER-21.685400-
DOCK_SCORE_INTER-36.748200-
DOCK_SCORE_INTER_KCAL-6.149687-
DOCK_SCORE_INTER_KCAL-7.280456-
DOCK_SCORE_INTER_KCAL-6.868614-
DOCK_SCORE_INTER_KCAL-8.715801-
DOCK_SCORE_INTER_KCAL-7.896703-
DOCK_SCORE_INTER_KCAL-7.523577-
DOCK_SCORE_INTER_KCAL-6.552095-
DOCK_SCORE_INTER_KCAL-5.417577-
DOCK_SCORE_INTER_KCAL-5.179471-
DOCK_SCORE_INTER_KCAL-8.777161-
DOCK_SCORE_INTER_NORM-0.858251-
DOCK_SCORE_INTER_NORM-1.016060-
DOCK_SCORE_INTER_NORM-0.958585-
DOCK_SCORE_INTER_NORM-1.216380-
DOCK_SCORE_INTER_NORM-1.102060-
DOCK_SCORE_INTER_NORM-1.049990-
DOCK_SCORE_INTER_NORM-0.914409-
DOCK_SCORE_INTER_NORM-0.756077-
DOCK_SCORE_INTER_NORM-0.722846-
DOCK_SCORE_INTER_NORM-1.224940-
DOCK_SCORE_INTRA8.329130-
DOCK_SCORE_INTRA8.043160-
DOCK_SCORE_INTRA0.826954-
DOCK_SCORE_INTRA0.979371-
DOCK_SCORE_INTRA9.424930-
DOCK_SCORE_INTRA2.115070-
DOCK_SCORE_INTRA7.087840-
DOCK_SCORE_INTRA0.828540-
DOCK_SCORE_INTRA2.545930-
DOCK_SCORE_INTRA3.444260-
DOCK_SCORE_INTRA_KCAL1.989379-
DOCK_SCORE_INTRA_KCAL1.921077-
DOCK_SCORE_INTRA_KCAL0.197515-
DOCK_SCORE_INTRA_KCAL0.233919-
DOCK_SCORE_INTRA_KCAL2.251107-
DOCK_SCORE_INTRA_KCAL0.505176-
DOCK_SCORE_INTRA_KCAL1.692902-
DOCK_SCORE_INTRA_KCAL0.197893-
DOCK_SCORE_INTRA_KCAL0.608085-
DOCK_SCORE_INTRA_KCAL0.822648-
DOCK_SCORE_INTRA_NORM0.277638-
DOCK_SCORE_INTRA_NORM0.268105-
DOCK_SCORE_INTRA_NORM0.027565-
DOCK_SCORE_INTRA_NORM0.032646-
DOCK_SCORE_INTRA_NORM0.314164-
DOCK_SCORE_INTRA_NORM0.070502-
DOCK_SCORE_INTRA_NORM0.236261-
DOCK_SCORE_INTRA_NORM0.027618-
DOCK_SCORE_INTRA_NORM0.084864-
DOCK_SCORE_INTRA_NORM0.114809-
DOCK_SCORE_KCAL-4.160315-
DOCK_SCORE_KCAL-5.359394-
DOCK_SCORE_KCAL-6.671112-
DOCK_SCORE_KCAL-8.481875-
DOCK_SCORE_KCAL-5.645603-
DOCK_SCORE_KCAL-7.018394-
DOCK_SCORE_KCAL-4.859179-
DOCK_SCORE_KCAL-5.219693-
DOCK_SCORE_KCAL-4.571369-
DOCK_SCORE_KCAL-7.954503-
DOCK_SCORE_NORM-0.580613-
DOCK_SCORE_NORM-0.747955-
DOCK_SCORE_NORM-0.931019-
DOCK_SCORE_NORM-1.183730-
DOCK_SCORE_NORM-0.787900-
DOCK_SCORE_NORM-0.979486-
DOCK_SCORE_NORM-0.678147-
DOCK_SCORE_NORM-0.728459-
DOCK_SCORE_NORM-0.637981-
DOCK_SCORE_NORM-1.110130-
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_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_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_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_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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_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_FILET16_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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
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_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
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_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
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_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_STRAIN_DELTA72.592905-
DOCK_STRAIN_DELTA70.064028-
DOCK_STRAIN_DELTA59.044863-
DOCK_STRAIN_DELTA70.437111-
DOCK_STRAIN_DELTA85.252029-
DOCK_STRAIN_DELTA69.675995-
DOCK_STRAIN_DELTA75.585208-
DOCK_STRAIN_DELTA70.001133-
DOCK_STRAIN_DELTA74.744781-
DOCK_STRAIN_DELTA73.985532-
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_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS439.09181098808995Da
FORMULAC17H19N4O8S+-
HBA9-
HBD5-
LOGP1.0699-
MOL_WEIGHT439.4260000000003g/mol
QED_SCORE0.2506444221512362-
ROTATABLE_BONDS6-
TPSA172.0A^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
 1.088467834021099 -35.5119 16 0.84 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.279920394623608 -27.9306 13 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.169494058727323 -19.1394 7 0.54 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.3485621669480374 -21.8538 7 0.58 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.3978756382173834 -20.3444 6 0.50 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.7193451061352016 -22.4387 7 0.35 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.151702278102694 -17.4184 17 0.81 - Best pose
T19 T19 selection_import_t19 1
native pose available
 4.43482713094104 -33.3039 10 0.37 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.713471072673453 -23.637 16 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.4625540130581856 -29.3846 15 0.79 - 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
592 1.088467834021099 -1.21638 -35.5119 11 17 16 0.84 0.50 0.60 0.60 - no geometry warning; 16 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 70.4 Open pose
T05 — T05 1 poses · report selection_import_t05
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
591 1.279920394623608 -0.958585 -27.9306 8 14 13 0.76 0.71 0.67 0.80 - no geometry warning; 12 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 59.0 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
614 2.169494058727323 -0.722846 -19.1394 4 9 7 0.54 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 74.7 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
614 2.3485621669480374 -0.756077 -21.8538 8 17 7 0.58 0.00 0.00 1.00 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 70.0 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
608 2.3978756382173834 -0.914409 -20.3444 11 15 6 0.50 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 75.6 Open 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
607 2.7193451061352016 -1.01606 -22.4387 11 12 7 0.35 0.14 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 70.1 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
599 3.151702278102694 -0.858251 -17.4184 6 18 17 0.81 0.20 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 72.6 Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
605 4.43482713094104 -1.22494 -33.3039 11 22 10 0.37 0.17 0.40 0.25 - no geometry warning; 17 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 74.0 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
602 4.713471072673453 -1.10206 -23.637 16 19 16 1.00 0.50 0.60 0.70 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 85.3 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
613 5.4625540130581856 -1.04999 -29.3846 12 17 15 0.79 0.67 0.71 0.71 - no geometry warning; 18 clashes; 3 protein clashes; high strain Δ 69.7 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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