FAIRMol

Z2940609369

ID 1251

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

SMILES: Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1

Formula: C16H17NO3 | MW: 271.316

LogP: 2.232899999999999 | TPSA: 72.72

HBA/HBD: 4/4 | RotB: 2

InChIKey: WZRCQWQRFZITDX-CQSZACIVSA-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 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol ×3

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.579800-
DOCK_BASE_INTER_RANK-1.360940-
DOCK_BASE_INTER_RANK-1.648230-
DOCK_BASE_INTER_RANK-1.399580-
DOCK_BASE_INTER_RANK-1.194220-
DOCK_BASE_INTER_RANK-1.683040-
DOCK_BASE_INTER_RANK-1.423870-
DOCK_BASE_INTER_RANK-1.121560-
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_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK0.689849-
DOCK_FINAL_RANK3.760343-
DOCK_FINAL_RANK-0.078959-
DOCK_FINAL_RANK0.900069-
DOCK_FINAL_RANK2.174966-
DOCK_FINAL_RANK0.799528-
DOCK_FINAL_RANK3.977524-
DOCK_FINAL_RANK1.898156-
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:ALA1021-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1551-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2161-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2171-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
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::B:VAL471-
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_OVERLAP0.628391-
DOCK_MAX_CLASH_OVERLAP0.628410-
DOCK_MAX_CLASH_OVERLAP0.628451-
DOCK_MAX_CLASH_OVERLAP0.628395-
DOCK_MAX_CLASH_OVERLAP0.628447-
DOCK_MAX_CLASH_OVERLAP0.628425-
DOCK_MAX_CLASH_OVERLAP0.628381-
DOCK_MAX_CLASH_OVERLAP0.628428-
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_RANK0.663570-
DOCK_PRE_RANK-0.092432-
DOCK_PRE_RANK1.886693-
DOCK_PRE_RANK3.964586-
DOCK_PRE_RANK2.153208-
DOCK_PRE_RANK0.889104-
DOCK_PRE_RANK0.788338-
DOCK_PRE_RANK3.742155-
DOCK_PRIMARY_POSE_ID4584-
DOCK_PRIMARY_POSE_ID9345-
DOCK_PRIMARY_POSE_ID3231-
DOCK_PRIMARY_POSE_ID1907-
DOCK_PRIMARY_POSE_ID8667-
DOCK_PRIMARY_POSE_ID7329-
DOCK_PRIMARY_POSE_ID7982-
DOCK_PRIMARY_POSE_ID5269-
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_t03-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY216;A:GLY39;A:HIS144;A:ILE126;A:PHE189;A:PHE190;A:PHE74;A:SER218;A:THR217;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:CYS155;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCORE-20.993900-
DOCK_SCORE-19.320900-
DOCK_SCORE-22.309600-
DOCK_SCORE-30.030200-
DOCK_SCORE-27.650900-
DOCK_SCORE-28.638700-
DOCK_SCORE-26.514400-
DOCK_SCORE-22.744900-
DOCK_SCORE_INTER-27.991700-
DOCK_SCORE_INTER-23.884500-
DOCK_SCORE_INTER-28.477400-
DOCK_SCORE_INTER-32.964500-
DOCK_SCORE_INTER-33.660700-
DOCK_SCORE_INTER-22.431300-
DOCK_SCORE_INTER-31.596100-
DOCK_SCORE_INTER-27.218800-
DOCK_SCORE_INTER_KCAL-5.704717-
DOCK_SCORE_INTER_KCAL-6.685706-
DOCK_SCORE_INTER_KCAL-7.546602-
DOCK_SCORE_INTER_KCAL-6.501102-
DOCK_SCORE_INTER_KCAL-6.801713-
DOCK_SCORE_INTER_KCAL-8.039724-
DOCK_SCORE_INTER_KCAL-7.873439-
DOCK_SCORE_INTER_KCAL-5.357626-
DOCK_SCORE_INTER_NORM-1.121560-
DOCK_SCORE_INTER_NORM-1.194220-
DOCK_SCORE_INTER_NORM-1.648230-
DOCK_SCORE_INTER_NORM-1.423870-
DOCK_SCORE_INTER_NORM-1.360940-
DOCK_SCORE_INTER_NORM-1.399580-
DOCK_SCORE_INTER_NORM-1.579800-
DOCK_SCORE_INTER_NORM-1.683040-
DOCK_SCORE_INTRA3.630490-
DOCK_SCORE_INTRA5.313650-
DOCK_SCORE_INTRA2.890510-
DOCK_SCORE_INTRA5.246760-
DOCK_SCORE_INTRA1.962990-
DOCK_SCORE_INTRA2.957410-
DOCK_SCORE_INTRA4.909250-
DOCK_SCORE_INTRA3.110370-
DOCK_SCORE_INTRA_KCAL0.468852-
DOCK_SCORE_INTRA_KCAL1.269144-
DOCK_SCORE_INTRA_KCAL1.172555-
DOCK_SCORE_INTRA_KCAL0.742899-
DOCK_SCORE_INTRA_KCAL0.706366-
DOCK_SCORE_INTRA_KCAL0.867128-
DOCK_SCORE_INTRA_KCAL1.253168-
DOCK_SCORE_INTRA_KCAL0.690387-
DOCK_SCORE_INTRA_NORM0.181524-
DOCK_SCORE_INTRA_NORM0.265683-
DOCK_SCORE_INTRA_NORM0.262338-
DOCK_SCORE_INTRA_NORM0.147870-
DOCK_SCORE_INTRA_NORM0.144526-
DOCK_SCORE_INTRA_NORM0.245462-
DOCK_SCORE_INTRA_NORM0.155519-
DOCK_SCORE_INTRA_NORM0.098149-
DOCK_SCORE_KCAL-7.172593-
DOCK_SCORE_KCAL-5.432528-
DOCK_SCORE_KCAL-5.328559-
DOCK_SCORE_KCAL-5.014309-
DOCK_SCORE_KCAL-6.332858-
DOCK_SCORE_KCAL-6.604307-
DOCK_SCORE_KCAL-4.614720-
DOCK_SCORE_KCAL-6.840239-
DOCK_SCORE_NORM-1.115480-
DOCK_SCORE_NORM-1.137250-
DOCK_SCORE_NORM-0.966046-
DOCK_SCORE_NORM-1.325720-
DOCK_SCORE_NORM-1.501510-
DOCK_SCORE_NORM-1.431930-
DOCK_SCORE_NORM-1.049700-
DOCK_SCORE_NORM-1.382540-
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_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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
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_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_STRAIN_DELTA14.269016-
DOCK_STRAIN_DELTA9.188783-
DOCK_STRAIN_DELTA6.558175-
DOCK_STRAIN_DELTA8.523924-
DOCK_STRAIN_DELTA20.967970-
DOCK_STRAIN_DELTA5.844406-
DOCK_STRAIN_DELTA6.169500-
DOCK_STRAIN_DELTA17.455561-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT14-
DOCK_TARGETT12-
DOCK_TARGETT07-
DOCK_TARGETT13-
DOCK_TARGETT08-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT11-
EXACT_MASS271.120843404Da
FORMULAC16H17NO3-
HBA4-
HBD4-
LOGP2.232899999999999-
MOL_WEIGHT271.316g/mol
QED_SCORE0.6320510540100068-
ROTATABLE_BONDS2-
TPSA72.72A^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
 -0.07895923437601685 -27.6509 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 0.6898490708952878 -22.7449 11 0.65 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.7995282429380937 -30.0302 9 0.47 - Best pose
T13 T13 selection_import_t13 1
native pose available
 0.9000688127635621 -28.6387 14 0.74 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.898156266383085 -20.9939 7 0.39 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.174966198704028 -22.3096 10 0.50 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.7603426496280146 -19.3209 8 0.53 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.9775243006343235 -26.5144 13 0.81 - 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
521 -0.07895923437601685 -1.64823 -27.6509 6 17 15 0.79 0.33 0.40 0.40 - no geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash 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
521 0.6898490708952878 -1.39958 -22.7449 9 14 11 0.65 0.29 0.17 0.40 - no geometry warning; 9 clashes; 6 protein contact clashes; 7 cofactor-context clashes; moderate strain Δ 21.0 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
528 0.7995282429380937 -1.68304 -30.0302 7 11 9 0.47 0.33 0.40 0.40 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash Open pose
T13 — T13 1 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
537 0.9000688127635621 -1.5798 -28.6387 9 15 14 0.74 0.44 0.71 0.86 - no geometry warning; 9 clashes; 9 protein contact clashes 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
555 1.898156266383085 -1.19422 -20.9939 8 14 7 0.39 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash 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
552 2.174966198704028 -1.36094 -22.3096 6 15 10 0.50 0.43 0.60 0.60 - no geometry warning; 11 clashes; 1 protein clash 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
537 3.7603426496280146 -1.12156 -19.3209 5 12 8 0.53 0.00 0.20 0.20 - no geometry warning; 10 clashes; 3 protein clashes 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
530 3.9775243006343235 -1.42387 -26.5144 9 19 13 0.81 0.17 0.20 0.30 - no geometry warning; 9 clashes; 3 protein clashes 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…