FAIRMol

OHD_TC2_13

ID 594

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: c1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2

Formula: C40H58N12+4 | MW: 706.9879999999998

LogP: -1.962600000000004 | TPSA: 148.54000000000002

HBA/HBD: 8/6 | RotB: 10

InChIKey: RTOHEVHSFTYVGQ-UHFFFAOYSA-R

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 H-bond donor ×6 Gatekeeper aromatic Ionizable base ×2 β-Turn mimetic ×2 P-gp efflux flag ×2

Functional group

Secondary amine ×2 Tertiary amine ×2

Ring system

Benzene Pyridine ×4 Quinoline ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.558946-
DOCK_BASE_INTER_RANK-0.691616-
DOCK_BASE_INTER_RANK-0.501173-
DOCK_BASE_INTER_RANK-0.598468-
DOCK_BASE_INTER_RANK-0.500364-
DOCK_BASE_INTER_RANK-0.512355-
DOCK_BASE_INTER_RANK-0.613897-
DOCK_BASE_INTER_RANK-0.363483-
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_COUNT20.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.592374-
DOCK_FINAL_RANK2.297693-
DOCK_FINAL_RANK3.127277-
DOCK_FINAL_RANK3.044481-
DOCK_FINAL_RANK2.017494-
DOCK_FINAL_RANK3.889752-
DOCK_FINAL_RANK1.947799-
DOCK_FINAL_RANK3.426056-
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_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:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2191-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASN2541-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLU2711-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
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_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.643337-
DOCK_MAX_CLASH_OVERLAP0.643798-
DOCK_MAX_CLASH_OVERLAP0.643551-
DOCK_MAX_CLASH_OVERLAP0.643359-
DOCK_MAX_CLASH_OVERLAP0.642316-
DOCK_MAX_CLASH_OVERLAP0.643856-
DOCK_MAX_CLASH_OVERLAP0.643854-
DOCK_MAX_CLASH_OVERLAP0.643536-
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_RANK3.459355-
DOCK_PRE_RANK2.038196-
DOCK_PRE_RANK2.854828-
DOCK_PRE_RANK2.880831-
DOCK_PRE_RANK1.774532-
DOCK_PRE_RANK3.711353-
DOCK_PRE_RANK1.729481-
DOCK_PRE_RANK3.181572-
DOCK_PRIMARY_POSE_ID109-
DOCK_PRIMARY_POSE_ID4850-
DOCK_PRIMARY_POSE_ID5493-
DOCK_PRIMARY_POSE_ID6855-
DOCK_PRIMARY_POSE_ID9576-
DOCK_PRIMARY_POSE_ID10232-
DOCK_PRIMARY_POSE_ID12279-
DOCK_PRIMARY_POSE_ID12988-
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_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:TRP47;B:TYR162;B:VAL156;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:MET219;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLU82;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG287;C:ASN254;C:GLN165;C:GLU271;C:GLY197;C:GLY286;C:ILE285;C:ILE288;C:LEU227;C:LYS306;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(CNCCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CCNCc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CCNCc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(CNCCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(CNCCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCORE-19.384000-
DOCK_SCORE-29.506700-
DOCK_SCORE-13.329000-
DOCK_SCORE-25.890100-
DOCK_SCORE-20.927700-
DOCK_SCORE-13.172700-
DOCK_SCORE-22.690400-
DOCK_SCORE-18.927400-
DOCK_SCORE_INTER-29.065200-
DOCK_SCORE_INTER-35.964000-
DOCK_SCORE_INTER-26.061000-
DOCK_SCORE_INTER-31.120300-
DOCK_SCORE_INTER-26.018900-
DOCK_SCORE_INTER-26.642500-
DOCK_SCORE_INTER-31.922600-
DOCK_SCORE_INTER-18.901100-
DOCK_SCORE_INTER_KCAL-6.942107-
DOCK_SCORE_INTER_KCAL-8.589858-
DOCK_SCORE_INTER_KCAL-6.224566-
DOCK_SCORE_INTER_KCAL-7.432959-
DOCK_SCORE_INTER_KCAL-6.214510-
DOCK_SCORE_INTER_KCAL-6.363455-
DOCK_SCORE_INTER_KCAL-7.624585-
DOCK_SCORE_INTER_KCAL-4.514452-
DOCK_SCORE_INTER_NORM-0.558946-
DOCK_SCORE_INTER_NORM-0.691616-
DOCK_SCORE_INTER_NORM-0.501173-
DOCK_SCORE_INTER_NORM-0.598468-
DOCK_SCORE_INTER_NORM-0.500364-
DOCK_SCORE_INTER_NORM-0.512355-
DOCK_SCORE_INTER_NORM-0.613897-
DOCK_SCORE_INTER_NORM-0.363483-
DOCK_SCORE_INTRA9.681220-
DOCK_SCORE_INTRA6.457360-
DOCK_SCORE_INTRA12.732000-
DOCK_SCORE_INTRA5.230270-
DOCK_SCORE_INTRA5.091250-
DOCK_SCORE_INTRA13.469700-
DOCK_SCORE_INTRA8.482470-
DOCK_SCORE_INTRA-0.026294-
DOCK_SCORE_INTRA_KCAL2.312321-
DOCK_SCORE_INTRA_KCAL1.542315-
DOCK_SCORE_INTRA_KCAL3.040987-
DOCK_SCORE_INTRA_KCAL1.249229-
DOCK_SCORE_INTRA_KCAL1.216025-
DOCK_SCORE_INTRA_KCAL3.217184-
DOCK_SCORE_INTRA_KCAL2.026004-
DOCK_SCORE_INTRA_KCAL-0.006280-
DOCK_SCORE_INTRA_NORM0.186177-
DOCK_SCORE_INTRA_NORM0.124180-
DOCK_SCORE_INTRA_NORM0.244845-
DOCK_SCORE_INTRA_NORM0.100582-
DOCK_SCORE_INTRA_NORM0.097909-
DOCK_SCORE_INTRA_NORM0.259033-
DOCK_SCORE_INTRA_NORM0.163124-
DOCK_SCORE_INTRA_NORM-0.000506-
DOCK_SCORE_KCAL-4.629791-
DOCK_SCORE_KCAL-7.047557-
DOCK_SCORE_KCAL-3.183578-
DOCK_SCORE_KCAL-6.183747-
DOCK_SCORE_KCAL-4.998497-
DOCK_SCORE_KCAL-3.146247-
DOCK_SCORE_KCAL-5.419511-
DOCK_SCORE_KCAL-4.520734-
DOCK_SCORE_NORM-0.372769-
DOCK_SCORE_NORM-0.567436-
DOCK_SCORE_NORM-0.256327-
DOCK_SCORE_NORM-0.497886-
DOCK_SCORE_NORM-0.402455-
DOCK_SCORE_NORM-0.253322-
DOCK_SCORE_NORM-0.436354-
DOCK_SCORE_NORM-0.363988-
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_RESTR0.749748-
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_NORM0.014418-
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_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_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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
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_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-2.353500-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA145.160000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_STRAIN_DELTA68.043993-
DOCK_STRAIN_DELTA112.802465-
DOCK_STRAIN_DELTA117.341819-
DOCK_STRAIN_DELTA79.041712-
DOCK_STRAIN_DELTA107.004295-
DOCK_STRAIN_DELTA84.276736-
DOCK_STRAIN_DELTA98.351524-
DOCK_STRAIN_DELTA107.538427-
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_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS706.4885455363601Da
FORMULAC40H58N12+4-
HBA8-
HBD6-
LOGP-1.962600000000004-
MOL_WEIGHT706.9879999999998g/mol
QED_SCORE0.07253790294029455-
ROTATABLE_BONDS10-
TPSA148.54000000000002A^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
T19 T19 selection_import_t19 1
native pose available
 1.9477987273075534 -22.6904 11 0.41 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.0174935328161827 -20.9277 12 0.92 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.297692817419667 -29.5067 15 0.79 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.0444813778977284 -25.8901 13 0.72 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.1272769283568476 -13.329 14 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.426055917331537 -18.9274 8 1.00 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.59237430105183 -19.384 16 0.76 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.8897517609389602 -13.1727 10 0.83 - Best 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
78 1.9477987273075534 -0.613897 -22.6904 7 15 11 0.41 0.08 0.60 0.50 - no geometry warning; 16 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 98.4 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
90 2.0174935328161827 -0.500364 -20.9277 5 21 12 0.92 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 107.0 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
109 2.297692817419667 -0.691616 -29.5067 2 18 15 0.79 0.17 0.20 0.20 - no geometry warning; 19 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 112.8 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
81 3.0444813778977284 -0.598468 -25.8901 5 18 13 0.72 0.20 0.60 0.50 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 79.0 Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
75 3.1272769283568476 -0.501173 -13.329 4 20 14 0.67 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 117.3 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
109 3.426055917331537 -0.363483 -18.9274 4 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 107.5 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
109 3.59237430105183 -0.558946 -19.384 3 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 20 clashes; 1 protein clash; high strain Δ 68.0 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
67 3.8897517609389602 -0.512355 -13.1727 6 14 10 0.83 - - - - no geometry warning; 18 clashes; 1 protein clash; high raw intra; high strain Δ 84.3 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…