FAIRMol

Z49620451

ID 479

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

SMILES: O=C(/C(=N/N=C\c1ccc(O)c(O)c1O)c1ccccc1)c1ccccc1

Formula: C21H16N2O4 | MW: 360.369

LogP: 3.5095000000000023 | TPSA: 102.48

HBA/HBD: 6/3 | RotB: 5

InChIKey: NXJQCFINFCCCIW-PCWCAETBSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×3 Imine ×2

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.986708-
DOCK_BASE_INTER_RANK-0.968749-
DOCK_BASE_INTER_RANK-1.406020-
DOCK_BASE_INTER_RANK-0.978924-
DOCK_BASE_INTER_RANK-1.334160-
DOCK_BASE_INTER_RANK-0.982443-
DOCK_BASE_INTER_RANK-0.871048-
DOCK_BASE_INTER_RANK-0.716795-
DOCK_BASE_INTER_RANK-1.231110-
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_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.754878-
DOCK_FINAL_RANK2.989744-
DOCK_FINAL_RANK0.760149-
DOCK_FINAL_RANK2.101713-
DOCK_FINAL_RANK3.436980-
DOCK_FINAL_RANK5.221685-
DOCK_FINAL_RANK2.755149-
DOCK_FINAL_RANK2.198562-
DOCK_FINAL_RANK3.952826-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.612900-
DOCK_MAX_CLASH_OVERLAP0.664862-
DOCK_MAX_CLASH_OVERLAP0.613701-
DOCK_MAX_CLASH_OVERLAP0.612973-
DOCK_MAX_CLASH_OVERLAP0.613710-
DOCK_MAX_CLASH_OVERLAP0.697381-
DOCK_MAX_CLASH_OVERLAP0.688287-
DOCK_MAX_CLASH_OVERLAP0.644038-
DOCK_MAX_CLASH_OVERLAP0.613752-
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_RANK2.697742-
DOCK_PRE_RANK2.942919-
DOCK_PRE_RANK0.696337-
DOCK_PRE_RANK2.077482-
DOCK_PRE_RANK3.367351-
DOCK_PRE_RANK5.174106-
DOCK_PRE_RANK2.680990-
DOCK_PRE_RANK2.133946-
DOCK_PRE_RANK3.899677-
DOCK_PRIMARY_POSE_ID498-
DOCK_PRIMARY_POSE_ID1171-
DOCK_PRIMARY_POSE_ID4482-
DOCK_PRIMARY_POSE_ID5871-
DOCK_PRIMARY_POSE_ID8560-
DOCK_PRIMARY_POSE_ID9255-
DOCK_PRIMARY_POSE_ID11995-
DOCK_PRIMARY_POSE_ID13338-
DOCK_PRIMARY_POSE_ID14687-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:THR180;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL335;A:VAL336-
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:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-29.200400-
DOCK_SCORE-29.393300-
DOCK_SCORE-42.023700-
DOCK_SCORE-23.529900-
DOCK_SCORE-37.134000-
DOCK_SCORE-28.645800-
DOCK_SCORE-16.383900-
DOCK_SCORE-20.627300-
DOCK_SCORE-29.941100-
DOCK_SCORE_INTER-26.641100-
DOCK_SCORE_INTER-26.156200-
DOCK_SCORE_INTER-37.962500-
DOCK_SCORE_INTER-26.431000-
DOCK_SCORE_INTER-36.022400-
DOCK_SCORE_INTER-26.526000-
DOCK_SCORE_INTER-23.518300-
DOCK_SCORE_INTER-19.353500-
DOCK_SCORE_INTER-33.240100-
DOCK_SCORE_INTER_KCAL-6.363120-
DOCK_SCORE_INTER_KCAL-6.247304-
DOCK_SCORE_INTER_KCAL-9.067191-
DOCK_SCORE_INTER_KCAL-6.312939-
DOCK_SCORE_INTER_KCAL-8.603806-
DOCK_SCORE_INTER_KCAL-6.335629-
DOCK_SCORE_INTER_KCAL-5.617252-
DOCK_SCORE_INTER_KCAL-4.622506-
DOCK_SCORE_INTER_KCAL-7.939265-
DOCK_SCORE_INTER_NORM-0.986708-
DOCK_SCORE_INTER_NORM-0.968749-
DOCK_SCORE_INTER_NORM-1.406020-
DOCK_SCORE_INTER_NORM-0.978924-
DOCK_SCORE_INTER_NORM-1.334160-
DOCK_SCORE_INTER_NORM-0.982443-
DOCK_SCORE_INTER_NORM-0.871048-
DOCK_SCORE_INTER_NORM-0.716795-
DOCK_SCORE_INTER_NORM-1.231110-
DOCK_SCORE_INTRA-2.559340-
DOCK_SCORE_INTRA-3.237070-
DOCK_SCORE_INTRA-4.061200-
DOCK_SCORE_INTRA2.901060-
DOCK_SCORE_INTRA-1.111580-
DOCK_SCORE_INTRA-2.119850-
DOCK_SCORE_INTRA7.134360-
DOCK_SCORE_INTRA-1.273830-
DOCK_SCORE_INTRA3.298980-
DOCK_SCORE_INTRA_KCAL-0.611288-
DOCK_SCORE_INTRA_KCAL-0.773161-
DOCK_SCORE_INTRA_KCAL-0.970001-
DOCK_SCORE_INTRA_KCAL0.692907-
DOCK_SCORE_INTRA_KCAL-0.265496-
DOCK_SCORE_INTRA_KCAL-0.506318-
DOCK_SCORE_INTRA_KCAL1.704013-
DOCK_SCORE_INTRA_KCAL-0.304249-
DOCK_SCORE_INTRA_KCAL0.787948-
DOCK_SCORE_INTRA_NORM-0.094790-
DOCK_SCORE_INTRA_NORM-0.119891-
DOCK_SCORE_INTRA_NORM-0.150415-
DOCK_SCORE_INTRA_NORM0.107447-
DOCK_SCORE_INTRA_NORM-0.041170-
DOCK_SCORE_INTRA_NORM-0.078513-
DOCK_SCORE_INTRA_NORM0.264235-
DOCK_SCORE_INTRA_NORM-0.047179-
DOCK_SCORE_INTRA_NORM0.122184-
DOCK_SCORE_KCAL-6.974399-
DOCK_SCORE_KCAL-7.020472-
DOCK_SCORE_KCAL-10.037193-
DOCK_SCORE_KCAL-5.620022-
DOCK_SCORE_KCAL-8.869307-
DOCK_SCORE_KCAL-6.841935-
DOCK_SCORE_KCAL-3.913229-
DOCK_SCORE_KCAL-4.926748-
DOCK_SCORE_KCAL-7.151312-
DOCK_SCORE_NORM-1.081500-
DOCK_SCORE_NORM-1.088640-
DOCK_SCORE_NORM-1.556430-
DOCK_SCORE_NORM-0.871478-
DOCK_SCORE_NORM-1.375330-
DOCK_SCORE_NORM-1.060960-
DOCK_SCORE_NORM-0.606813-
DOCK_SCORE_NORM-0.763973-
DOCK_SCORE_NORM-1.108930-
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_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
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_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_STRAIN_DELTA38.160903-
DOCK_STRAIN_DELTA33.190282-
DOCK_STRAIN_DELTA41.159885-
DOCK_STRAIN_DELTA19.436568-
DOCK_STRAIN_DELTA43.670312-
DOCK_STRAIN_DELTA33.571310-
DOCK_STRAIN_DELTA45.571404-
DOCK_STRAIN_DELTA41.512054-
DOCK_STRAIN_DELTA36.295388-
DOCK_STRAIN_OK0-
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_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS360.111006992Da
FORMULAC21H16N2O4-
HBA6-
HBD3-
LOGP3.5095000000000023-
MOL_WEIGHT360.369g/mol
QED_SCORE0.2803276528554495-
ROTATABLE_BONDS5-
TPSA102.48A^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
T07 T07 selection_import_t07 1
native pose available
 0.7601486257451542 -42.0237 14 0.74 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.1017127720934683 -23.5299 14 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.1985615726132846 -20.6273 8 1.00 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.7548777503622417 -29.2004 13 0.62 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.7551494810251014 -16.3839 9 0.69 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.9897441915583345 -29.3933 13 0.62 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.4369798200375854 -37.134 13 0.68 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.952825963730769 -29.9411 15 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 5.221684895759614 -28.6458 9 0.60 - Best 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
419 0.7601486257451542 -1.40602 -42.0237 11 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 15 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 41.2 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
453 2.1017127720934683 -0.978924 -23.5299 4 18 14 0.67 0.00 0.17 0.17 - no geometry warning; 12 clashes; 1 protein clash 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
459 2.1985615726132846 -0.716795 -20.6273 6 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 41.5 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
498 2.7548777503622417 -0.986708 -29.2004 7 17 13 0.62 0.00 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 38.2 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
474 2.7551494810251014 -0.871048 -16.3839 6 15 9 0.69 - - - - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 45.6 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
493 2.9897441915583345 -0.968749 -29.3933 5 17 13 0.62 0.00 0.20 0.20 - no geometry warning; 17 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 33.2 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
430 3.4369798200375854 -1.33416 -37.134 10 17 13 0.68 0.44 0.43 0.57 - no geometry warning; 20 clashes; 1 protein clash; high strain Δ 43.7 Open pose
T22 — T22 1 poses · report selection_import_t22
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
449 3.952825963730769 -1.23111 -29.9411 14 18 15 0.71 0.47 0.55 0.55 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 36.3 Open pose
T14 — T14 1 poses · report selection_import_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
447 5.221684895759614 -0.982443 -28.6458 7 14 9 0.60 0.00 0.20 0.20 - no geometry warning; 18 clashes; 3 protein clashes; high strain Δ 33.6 Open pose
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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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