FAIRMol

Z44848695

ID 336

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (62)
2D structure

SMILES: O=C(N/N=C\c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1

Formula: C26H19N3O4 | MW: 437.45500000000015

LogP: 4.175300000000003 | TPSA: 102.22999999999999

HBA/HBD: 5/3 | RotB: 5

InChIKey: YPHLIIOUWDBJDG-VYYCAZPPSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide ×2 Phenol ×2 Tertiary amine Lactam Imine

Ring system

Benzene ×4 Naphthalene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.921659-
DOCK_BASE_INTER_RANK-0.553721-
DOCK_BASE_INTER_RANK-0.991555-
DOCK_BASE_INTER_RANK-0.808723-
DOCK_BASE_INTER_RANK-0.699602-
DOCK_BASE_INTER_RANK-0.687453-
DOCK_BASE_INTER_RANK-0.713098-
DOCK_BASE_INTER_RANK-0.596559-
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_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.844175-
DOCK_FINAL_RANK3.953650-
DOCK_FINAL_RANK6.505804-
DOCK_FINAL_RANK3.091709-
DOCK_FINAL_RANK6.151882-
DOCK_FINAL_RANK6.348710-
DOCK_FINAL_RANK5.559805-
DOCK_FINAL_RANK5.809168-
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:ALA2441-
DOCK_IFP::A:ALA2811-
DOCK_IFP::A:ALA3341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.664846-
DOCK_MAX_CLASH_OVERLAP0.664780-
DOCK_MAX_CLASH_OVERLAP0.664691-
DOCK_MAX_CLASH_OVERLAP0.664580-
DOCK_MAX_CLASH_OVERLAP0.664808-
DOCK_MAX_CLASH_OVERLAP0.720397-
DOCK_MAX_CLASH_OVERLAP0.664560-
DOCK_MAX_CLASH_OVERLAP0.664944-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK5.052133-
DOCK_PRE_RANK3.538994-
DOCK_PRE_RANK6.505804-
DOCK_PRE_RANK2.763593-
DOCK_PRE_RANK5.239137-
DOCK_PRE_RANK5.628562-
DOCK_PRE_RANK5.250549-
DOCK_PRE_RANK5.129364-
DOCK_PRIMARY_POSE_ID2643-
DOCK_PRIMARY_POSE_ID7702-
DOCK_PRIMARY_POSE_ID14282-
DOCK_PRIMARY_POSE_ID16845-
DOCK_PRIMARY_POSE_ID22014-
DOCK_PRIMARY_POSE_ID24502-
DOCK_PRIMARY_POSE_ID29769-
DOCK_PRIMARY_POSE_ID48975-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:HIS241;A:LEU188;A:LEU229;A:LYS244;A:MET233;A:PHE113;A:PRO115;A:TYR191;A:TYR283;A:VAL230;A:VAL237;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA244;A:ALA281;A:ALA334;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCORE-28.927100-
DOCK_SCORE-19.169500-
DOCK_SCORE-32.443900-
DOCK_SCORE-23.717300-
DOCK_SCORE-20.841000-
DOCK_SCORE-23.937300-
DOCK_SCORE-22.690300-
DOCK_SCORE-19.319200-
DOCK_SCORE_INTER-30.414700-
DOCK_SCORE_INTER-18.272800-
DOCK_SCORE_INTER-32.721300-
DOCK_SCORE_INTER-26.687800-
DOCK_SCORE_INTER-23.086900-
DOCK_SCORE_INTER-22.685900-
DOCK_SCORE_INTER-23.532200-
DOCK_SCORE_INTER-19.686500-
DOCK_SCORE_INTER_KCAL-7.264429-
DOCK_SCORE_INTER_KCAL-4.364385-
DOCK_SCORE_INTER_KCAL-7.815352-
DOCK_SCORE_INTER_KCAL-6.374274-
DOCK_SCORE_INTER_KCAL-5.514214-
DOCK_SCORE_INTER_KCAL-5.418436-
DOCK_SCORE_INTER_KCAL-5.620572-
DOCK_SCORE_INTER_KCAL-4.702042-
DOCK_SCORE_INTER_NORM-0.921659-
DOCK_SCORE_INTER_NORM-0.553721-
DOCK_SCORE_INTER_NORM-0.991555-
DOCK_SCORE_INTER_NORM-0.808723-
DOCK_SCORE_INTER_NORM-0.699602-
DOCK_SCORE_INTER_NORM-0.687453-
DOCK_SCORE_INTER_NORM-0.713098-
DOCK_SCORE_INTER_NORM-0.596559-
DOCK_SCORE_INTRA1.487610-
DOCK_SCORE_INTRA-0.896681-
DOCK_SCORE_INTRA0.277370-
DOCK_SCORE_INTRA2.970570-
DOCK_SCORE_INTRA2.245850-
DOCK_SCORE_INTRA-1.251350-
DOCK_SCORE_INTRA0.759614-
DOCK_SCORE_INTRA0.367268-
DOCK_SCORE_INTRA_KCAL0.355310-
DOCK_SCORE_INTRA_KCAL-0.214169-
DOCK_SCORE_INTRA_KCAL0.066249-
DOCK_SCORE_INTRA_KCAL0.709509-
DOCK_SCORE_INTRA_KCAL0.536412-
DOCK_SCORE_INTRA_KCAL-0.298880-
DOCK_SCORE_INTRA_KCAL0.181431-
DOCK_SCORE_INTRA_KCAL0.087720-
DOCK_SCORE_INTRA_NORM0.045079-
DOCK_SCORE_INTRA_NORM-0.027172-
DOCK_SCORE_INTRA_NORM0.008405-
DOCK_SCORE_INTRA_NORM0.090017-
DOCK_SCORE_INTRA_NORM0.068056-
DOCK_SCORE_INTRA_NORM-0.037920-
DOCK_SCORE_INTRA_NORM0.023019-
DOCK_SCORE_INTRA_NORM0.011129-
DOCK_SCORE_KCAL-6.909122-
DOCK_SCORE_KCAL-4.578558-
DOCK_SCORE_KCAL-7.749096-
DOCK_SCORE_KCAL-5.664782-
DOCK_SCORE_KCAL-4.977789-
DOCK_SCORE_KCAL-5.717328-
DOCK_SCORE_KCAL-5.419487-
DOCK_SCORE_KCAL-4.614314-
DOCK_SCORE_NORM-0.876580-
DOCK_SCORE_NORM-0.580893-
DOCK_SCORE_NORM-0.983149-
DOCK_SCORE_NORM-0.718705-
DOCK_SCORE_NORM-0.631546-
DOCK_SCORE_NORM-0.725373-
DOCK_SCORE_NORM-0.687586-
DOCK_SCORE_NORM-0.585430-
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_RESTR0.082282-
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_NORM0.002493-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
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_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_STRAIN_DELTA25.200704-
DOCK_STRAIN_DELTA18.910933-
DOCK_STRAIN_DELTA11.894053-
DOCK_STRAIN_DELTA17.468608-
DOCK_STRAIN_DELTA27.212412-
DOCK_STRAIN_DELTA24.002456-
DOCK_STRAIN_DELTA17.154269-
DOCK_STRAIN_DELTA23.330058-
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_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT20-
EXACT_MASS437.137556088Da
FORMULAC26H19N3O4-
HBA5-
HBD3-
LOGP4.175300000000003-
MOL_WEIGHT437.45500000000015g/mol
QED_SCORE0.32203141948272257-
ROTATABLE_BONDS5-
TPSA102.22999999999999A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T09 T09 dockmulti_91311c650f2e_T09 8
native pose available
 3.0917091888545114 -23.7173 10 0.48 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 3.9536502701185876 -19.1695 9 0.47 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 5.559804803632841 -22.6903 6 0.40 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 5.809167654361326 -19.3192 7 0.88 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 5.844175073635167 -28.9271 12 0.57 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 6.1518819452543685 -20.841 13 0.72 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 6.348709506869044 -23.9373 13 0.81 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 6.505803819333837 -32.4439 14 0.74 - Best pose
T09 — T09 8 poses · report dockmulti_91311c650f2e_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
1648 3.0917091888545114 -0.808723 -23.7173 3 14 10 0.48 0.14 0.17 0.17 - no geometry warning; 15 clashes; 1 protein contact clash; moderate strain Δ 17.5 Open pose
1654 3.5503595216331063 -0.715931 -21.2684 6 13 10 0.48 0.14 0.17 0.17 - no geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 18.5 Open pose
1652 3.899514706961056 -0.809808 -29.0159 2 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 23.3 Open pose
1651 6.277196538352774 -0.755436 -28.5321 4 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 23.8 Open pose
1649 6.835700370870039 -0.770505 -23.6231 4 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 15.5 Open pose
1647 8.567899465645324 -0.718713 -23.5631 2 17 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
1653 10.013694115908303 -0.684834 -22.8674 2 17 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 16.4 Open pose
1650 11.522436108903975 -0.731109 -22.7701 6 14 9 0.43 0.29 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; moderate strain Δ 16.0 Open pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
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
1115 3.9536502701185876 -0.553721 -19.1695 1 13 9 0.47 0.00 0.00 0.20 - no geometry warning; 16 clashes; 2 protein contact clashes; moderate strain Δ 18.9 Open pose
1113 6.980805401148312 -0.61059 -20.2598 1 13 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.8 Open pose
1112 8.38381912969064 -0.857079 -20.976 6 16 11 0.58 0.33 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 23.1 Open pose
1116 8.490492393603189 -0.756373 -20.2099 6 17 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.2 Open pose
1114 8.529231410506352 -0.693664 -21.2094 6 17 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 23.3 Open pose
1117 9.709225435209193 -0.57088 -15.4818 5 12 12 0.63 0.50 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 29.0 Open pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1748 5.559804803632841 -0.713098 -22.6903 6 13 6 0.40 0.00 0.40 0.40 - no geometry warning; 15 clashes; 9 protein contact clashes; moderate strain Δ 17.2 Open pose
1749 7.393276237433897 -0.535706 -14.8324 5 16 12 0.80 0.17 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.0 Open pose
1753 7.825669032553609 -0.521598 -15.3231 5 17 13 0.87 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 25.5 Open pose
1751 8.465553110770937 -0.566669 -21.2317 5 17 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 37.5 Open pose
1754 9.516903175550267 -0.69105 -20.1926 5 11 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 18.9 Open pose
1747 10.094526999905822 -0.572746 -20.8377 2 18 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 16.9 Open pose
1752 10.350101932512336 -0.747623 -32.1977 7 16 10 0.67 0.17 0.20 0.40 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 34.3 Open pose
1750 14.007353960206071 -0.734813 -23.5059 9 12 7 0.47 0.17 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 29.4 Open pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_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
2010 5.809167654361326 -0.596559 -19.3192 4 9 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 23.3 Open pose
2008 7.364709746256086 -0.555363 -24.0255 6 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 29.8 Open pose
2007 6.491088175764727 -0.505554 -20.5338 8 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.1 Open pose
2009 6.653446611571025 -0.557895 -16.5312 7 13 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 21.1 Open pose
2004 6.7923293377145715 -0.596372 -17.9081 5 13 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.7 Open pose
2006 7.872880266439202 -0.528799 -19.0062 6 14 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 26.9 Open pose
2005 8.362558218189957 -0.570056 -16.5269 5 9 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.4 Open pose
2003 9.721804449746022 -0.516227 -15.2677 7 13 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 23.0 Open pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_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
2643 5.844175073635167 -0.921659 -28.9271 3 15 12 0.57 0.20 0.40 0.40 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 25.2 Open pose
2646 7.0714349166828825 -0.654685 -19.4566 1 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 25.8 Open pose
2642 6.315102218631728 -0.808384 -26.2417 2 19 16 0.76 0.00 0.00 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.7 Open pose
2641 7.375822773926662 -0.818254 -25.6571 4 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 27.8 Open pose
2647 7.51304747309998 -0.745132 -24.4126 2 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 25.0 Open pose
2645 10.951093986636147 -0.851317 -30.3192 6 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 36.9 Open pose
2640 15.619596281391601 -0.777627 -20.307 6 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 6 protein clashes; high strain Δ 26.7 Open pose
2644 16.308819441641933 -0.893675 -32.0346 8 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 5 protein clashes; high strain Δ 26.2 Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_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
1498 6.1518819452543685 -0.699602 -20.841 4 16 13 0.72 0.20 0.20 0.25 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 27.2 Open pose
1496 6.506471845178265 -0.72065 -20.0599 2 18 14 0.78 0.40 0.40 0.25 - no geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 20.0 Open pose
1499 6.5167630390167 -0.705622 -26.6011 4 16 15 0.83 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.8 Open pose
1500 7.635014056050449 -0.647989 -26.3341 3 15 10 0.56 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 23.9 Open pose
1497 7.889720144799245 -0.726415 -17.7638 7 21 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.7 Open pose
1501 8.852885465185391 -0.641943 -20.4619 1 18 15 0.83 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 17.5 Open pose
1495 8.887230099008619 -0.749058 -19.6099 4 21 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 20.1 Open pose
1502 12.119649075984697 -0.698077 -23.0927 4 16 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 22.6 Open pose
T12 — T12 8 poses · report dockmulti_91311c650f2e_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
1559 6.348709506869044 -0.687453 -23.9373 6 16 13 0.81 0.33 0.30 0.40 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 24.0 Open pose
1552 6.597086369317952 -0.794132 -21.5874 7 19 15 0.94 0.33 0.30 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 13.7 Open pose
1558 6.678330882644448 -0.799397 -22.4478 7 17 15 0.94 0.33 0.30 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 18.4 Open pose
1556 7.108992146521354 -0.78168 -27.6998 8 18 15 0.94 0.33 0.30 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.4 Open pose
1553 8.25689086894825 -0.864096 -29.2758 8 18 15 0.94 0.42 0.50 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 21.9 Open pose
1555 8.946832841750968 -0.807639 -27.6852 10 18 15 0.94 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 20.2 Open pose
1554 10.01182282996333 -0.738903 -21.7306 6 15 13 0.81 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 19.5 Open pose
1557 11.170446813304496 -0.804668 -34.2747 6 17 14 0.88 0.33 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 32.0 Open pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_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
1429 6.505803819333837 -0.991555 -32.4439 5 16 14 0.74 0.17 0.20 0.40 - no geometry warning; 14 clashes; 15 protein contact clashes Open pose
1428 7.220655109053814 -0.972651 -28.825 5 17 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 20.8 Open pose
1430 7.455174221474599 -0.938769 -28.0078 3 16 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.7 Open pose
1435 7.590832498330771 -0.944722 -32.0431 6 12 9 0.47 0.33 0.60 0.60 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 20.0 Open pose
1433 8.305455717663941 -0.991038 -41.7776 2 16 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 23.3 Open pose
1432 8.704161443974678 -0.861915 -30.1173 4 16 12 0.63 0.00 0.00 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.9 Open pose
1434 10.984014942195795 -0.900603 -27.5199 7 16 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 18.3 Open pose
1431 12.779154317541945 -0.942074 -27.0008 11 15 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high strain Δ 22.9 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.