FAIRMol

TC241

ID 2122

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

SMILES: O=C1Nc2ccccc2O/C1=C(\O)N/N=C/c1ccc(O)cc1O

Formula: C16H13N3O5 | MW: 327.29600000000005

LogP: 1.7794999999999996 | TPSA: 123.41000000000001

HBA/HBD: 7/5 | RotB: 3

InChIKey: NWLDVRFLCSSTAF-JINCNPGMSA-N

Recognized patterns

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

Bio motif

Michael acceptor Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) Aza-Michael acceptor H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol ×2 Lactam Aryl ether Enone Imine Ether Alkene Enol ether ×2

Ring system

Benzene ×2 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.796912-
DOCK_BASE_INTER_RANK-1.019640-
DOCK_BASE_INTER_RANK-1.423210-
DOCK_BASE_INTER_RANK-1.264840-
DOCK_BASE_INTER_RANK-1.232450-
DOCK_BASE_INTER_RANK-1.173830-
DOCK_BASE_INTER_RANK-1.302220-
DOCK_BASE_INTER_RANK-0.863335-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.352810-
DOCK_FINAL_RANK3.449397-
DOCK_FINAL_RANK3.241263-
DOCK_FINAL_RANK4.323027-
DOCK_FINAL_RANK4.726542-
DOCK_FINAL_RANK2.007781-
DOCK_FINAL_RANK3.556786-
DOCK_FINAL_RANK4.302305-
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:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.619120-
DOCK_MAX_CLASH_OVERLAP0.619098-
DOCK_MAX_CLASH_OVERLAP0.619192-
DOCK_MAX_CLASH_OVERLAP0.622620-
DOCK_MAX_CLASH_OVERLAP0.619093-
DOCK_MAX_CLASH_OVERLAP0.619125-
DOCK_MAX_CLASH_OVERLAP0.619103-
DOCK_MAX_CLASH_OVERLAP0.619124-
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_RANK4.668988-
DOCK_PRE_RANK2.297805-
DOCK_PRE_RANK4.230745-
DOCK_PRE_RANK4.252431-
DOCK_PRE_RANK1.948656-
DOCK_PRE_RANK3.501700-
DOCK_PRE_RANK3.356280-
DOCK_PRE_RANK3.179626-
DOCK_PRIMARY_POSE_ID13768-
DOCK_PRIMARY_POSE_ID9048-
DOCK_PRIMARY_POSE_ID12458-
DOCK_PRIMARY_POSE_ID6246-
DOCK_PRIMARY_POSE_ID13146-
DOCK_PRIMARY_POSE_ID7614-
DOCK_PRIMARY_POSE_ID2931-
DOCK_PRIMARY_POSE_ID11762-
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_t21-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCAFFOLDO=C1Nc2ccccc2OC1=CNN=Cc1ccccc1-
DOCK_SCORE-28.986800-
DOCK_SCORE-23.590400-
DOCK_SCORE-28.719700-
DOCK_SCORE-19.609200-
DOCK_SCORE-27.681400-
DOCK_SCORE-27.486300-
DOCK_SCORE-23.523000-
DOCK_SCORE-33.435600-
DOCK_SCORE_INTER-19.125900-
DOCK_SCORE_INTER-34.157100-
DOCK_SCORE_INTER-24.471300-
DOCK_SCORE_INTER-30.356200-
DOCK_SCORE_INTER-31.253400-
DOCK_SCORE_INTER-29.578900-
DOCK_SCORE_INTER-28.172000-
DOCK_SCORE_INTER-20.720000-
DOCK_SCORE_INTER_KCAL-7.250457-
DOCK_SCORE_INTER_KCAL-4.568145-
DOCK_SCORE_INTER_KCAL-5.844872-
DOCK_SCORE_INTER_KCAL-7.064802-
DOCK_SCORE_INTER_KCAL-4.948889-
DOCK_SCORE_INTER_KCAL-6.728770-
DOCK_SCORE_INTER_KCAL-7.464750-
DOCK_SCORE_INTER_KCAL-8.158287-
DOCK_SCORE_INTER_NORM-1.423210-
DOCK_SCORE_INTER_NORM-1.173830-
DOCK_SCORE_INTER_NORM-1.264840-
DOCK_SCORE_INTER_NORM-1.302220-
DOCK_SCORE_INTER_NORM-1.019640-
DOCK_SCORE_INTER_NORM-0.796912-
DOCK_SCORE_INTER_NORM-1.232450-
DOCK_SCORE_INTER_NORM-0.863335-
DOCK_SCORE_INTRA2.674810-
DOCK_SCORE_INTRA-2.802930-
DOCK_SCORE_INTRA3.767060-
DOCK_SCORE_INTRA0.592093-
DOCK_SCORE_INTRA-0.483284-
DOCK_SCORE_INTRA0.721491-
DOCK_SCORE_INTRA-0.547716-
DOCK_SCORE_INTRA0.880840-
DOCK_SCORE_INTRA_KCAL-0.115430-
DOCK_SCORE_INTRA_KCAL0.172325-
DOCK_SCORE_INTRA_KCAL0.899747-
DOCK_SCORE_INTRA_KCAL0.210385-
DOCK_SCORE_INTRA_KCAL0.638868-
DOCK_SCORE_INTRA_KCAL0.141419-
DOCK_SCORE_INTRA_KCAL-0.669469-
DOCK_SCORE_INTRA_KCAL-0.130820-
DOCK_SCORE_INTRA_NORM-0.116789-
DOCK_SCORE_INTRA_NORM0.024671-
DOCK_SCORE_INTRA_NORM0.036702-
DOCK_SCORE_INTRA_NORM0.156961-
DOCK_SCORE_INTRA_NORM0.030062-
DOCK_SCORE_INTRA_NORM-0.020137-
DOCK_SCORE_INTRA_NORM-0.022822-
DOCK_SCORE_INTRA_NORM0.111450-
DOCK_SCORE_KCAL-4.683579-
DOCK_SCORE_KCAL-6.923381-
DOCK_SCORE_KCAL-5.618374-
DOCK_SCORE_KCAL-6.611592-
DOCK_SCORE_KCAL-5.634473-
DOCK_SCORE_KCAL-7.985959-
DOCK_SCORE_KCAL-6.859585-
DOCK_SCORE_KCAL-6.564993-
DOCK_SCORE_NORM-1.145260-
DOCK_SCORE_NORM-0.817049-
DOCK_SCORE_NORM-1.196660-
DOCK_SCORE_NORM-1.207780-
DOCK_SCORE_NORM-0.982934-
DOCK_SCORE_NORM-1.393150-
DOCK_SCORE_NORM-0.980124-
DOCK_SCORE_NORM-1.153390-
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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_LOGP1.779500-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
DOCK_SOURCE_NAMETC241-
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_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_SOURCE_TPSA123.410000-
DOCK_STRAIN_DELTA53.154741-
DOCK_STRAIN_DELTA37.171451-
DOCK_STRAIN_DELTA44.079674-
DOCK_STRAIN_DELTA37.209432-
DOCK_STRAIN_DELTA40.198665-
DOCK_STRAIN_DELTA39.069712-
DOCK_STRAIN_DELTA44.485704-
DOCK_STRAIN_DELTA38.353450-
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_TARGETT20-
DOCK_TARGETT05-
DOCK_TARGETT21-
DOCK_TARGETT18-
DOCK_TARGETT12-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT19-
EXACT_MASS327.085520516Da
FORMULAC16H13N3O5-
HBA7-
HBD5-
LOGP1.7794999999999996-
MOL_WEIGHT327.29600000000005g/mol
QED_SCORE0.2533323781763996-
ROTATABLE_BONDS3-
TPSA123.41000000000001A^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
T05 T05 selection_import_t05 1
native pose available
 2.0077812066392657 -28.7197 11 0.65 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.3528098974898835 -23.523 7 0.54 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.2412632912082957 -23.5904 8 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.449396824714685 -27.6814 13 0.93 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.5567855665101447 -33.4356 7 0.26 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.302305108254698 -27.4863 16 0.94 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.3230268269514776 -19.6092 6 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.726542041013789 -28.9868 13 0.81 - Best 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
221 2.0077812066392657 -1.17383 -28.7197 9 14 11 0.65 0.29 0.33 0.60 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 39.1 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
241 2.3528098974898835 -0.863335 -23.523 8 12 7 0.54 - - - - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.2 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
240 3.2412632912082957 -1.01964 -23.5904 9 13 8 0.53 0.33 0.60 0.60 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
T21 — T21 1 poses · report selection_import_t21
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
210 3.449396824714685 -1.26484 -27.6814 14 14 13 0.93 0.67 0.67 0.88 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 53.2 Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
257 3.5567855665101447 -1.42321 -33.4356 10 18 7 0.26 0.17 0.40 0.25 - no geometry warning; 11 clashes; 3 protein clashes; 1 cofactor-context clash; high strain Δ 37.2 Open pose
T10 — T10 1 poses · report selection_import_t10
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
150 4.302305108254698 -1.30222 -27.4863 14 18 16 0.94 0.69 0.64 0.82 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 44.5 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
267 4.3230268269514776 -0.796912 -19.6092 9 9 6 0.75 0.50 1.00 1.00 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 44.1 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
162 4.726542041013789 -1.23245 -28.9868 12 13 13 0.81 0.58 0.50 0.60 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 38.4 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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