FAIRMol

Z46080221

ID 420

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: N#C/C(=C/c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cccc2ncccc12

Formula: C23H14ClN3O2 | MW: 399.8370000000001

LogP: 5.693880000000004 | TPSA: 78.92

HBA/HBD: 4/1 | RotB: 4

InChIKey: RTNNRXDXOBKMKE-SQFISAMPSA-N

Recognized patterns

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

Bio motif

Acrylamide Michael acceptor Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Nitrile Chlorine Enone Alkene

Ring system

Benzene ×2 Pyridine Quinoline Furan

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.789348-
DOCK_BASE_INTER_RANK-0.711934-
DOCK_BASE_INTER_RANK-0.860003-
DOCK_BASE_INTER_RANK-0.882085-
DOCK_BASE_INTER_RANK-0.820596-
DOCK_BASE_INTER_RANK-0.927177-
DOCK_BASE_INTER_RANK-0.876384-
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_COUNT15.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.229663-
DOCK_FINAL_RANK1.463762-
DOCK_FINAL_RANK2.718237-
DOCK_FINAL_RANK2.218517-
DOCK_FINAL_RANK2.439723-
DOCK_FINAL_RANK1.469290-
DOCK_FINAL_RANK1.383158-
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_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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1201-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
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_OVERLAP0.628787-
DOCK_MAX_CLASH_OVERLAP0.629120-
DOCK_MAX_CLASH_OVERLAP0.628804-
DOCK_MAX_CLASH_OVERLAP0.629119-
DOCK_MAX_CLASH_OVERLAP0.629047-
DOCK_MAX_CLASH_OVERLAP0.665823-
DOCK_MAX_CLASH_OVERLAP0.660851-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.435272-
DOCK_PRE_RANK1.345801-
DOCK_PRE_RANK2.702173-
DOCK_PRE_RANK1.434231-
DOCK_PRE_RANK1.207748-
DOCK_PRE_RANK2.189685-
DOCK_PRE_RANK2.406933-
DOCK_PRIMARY_POSE_ID12179-
DOCK_PRIMARY_POSE_ID9454-
DOCK_PRIMARY_POSE_ID634-
DOCK_PRIMARY_POSE_ID7429-
DOCK_PRIMARY_POSE_ID10799-
DOCK_PRIMARY_POSE_ID4027-
DOCK_PRIMARY_POSE_ID1314-
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_t06-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU120;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=Cc1ccc(-c2ccccc2)o1)Nc1cccc2ncccc12-
DOCK_SCAFFOLDO=C(C=Cc1ccc(-c2ccccc2)o1)Nc1cccc2ncccc12-
DOCK_SCAFFOLDC(=Cc1ccc(-c2ccccc2)o1)C=Nc1cccc2ncccc12-
DOCK_SCAFFOLDO=C(C=Cc1ccc(-c2ccccc2)o1)Nc1cccc2ncccc12-
DOCK_SCAFFOLDO=C(C=Cc1ccc(-c2ccccc2)o1)Nc1cccc2ncccc12-
DOCK_SCAFFOLDC(=Cc1ccc(-c2ccccc2)o1)C=Nc1cccc2ncccc12-
DOCK_SCAFFOLDO=C(C=Cc1ccc(-c2ccccc2)o1)Nc1cccc2ncccc12-
DOCK_SCORE-27.300400-
DOCK_SCORE-22.563300-
DOCK_SCORE-18.860700-
DOCK_SCORE-25.123000-
DOCK_SCORE-24.677900-
DOCK_SCORE-23.012200-
DOCK_SCORE-26.830500-
DOCK_SCORE_INTER-25.415100-
DOCK_SCORE_INTER-26.888100-
DOCK_SCORE_INTER-23.797300-
DOCK_SCORE_INTER-20.646100-
DOCK_SCORE_INTER-25.580500-
DOCK_SCORE_INTER-24.940100-
DOCK_SCORE_INTER-22.891100-
DOCK_SCORE_INTER_KCAL-6.422115-
DOCK_SCORE_INTER_KCAL-5.467448-
DOCK_SCORE_INTER_KCAL-5.683890-
DOCK_SCORE_INTER_KCAL-6.109800-
DOCK_SCORE_INTER_KCAL-5.956843-
DOCK_SCORE_INTER_KCAL-4.931238-
DOCK_SCORE_INTER_KCAL-6.070295-
DOCK_SCORE_INTER_NORM-0.860003-
DOCK_SCORE_INTER_NORM-0.820596-
DOCK_SCORE_INTER_NORM-0.876384-
DOCK_SCORE_INTER_NORM-0.711934-
DOCK_SCORE_INTER_NORM-0.882085-
DOCK_SCORE_INTER_NORM-0.789348-
DOCK_SCORE_INTER_NORM-0.927177-
DOCK_SCORE_INTRA-0.121106-
DOCK_SCORE_INTRA0.057661-
DOCK_SCORE_INTRA2.376730-
DOCK_SCORE_INTRA1.785370-
DOCK_SCORE_INTRA0.902560-
DOCK_SCORE_INTRA-1.325730-
DOCK_SCORE_INTRA-4.007580-
DOCK_SCORE_INTRA_KCAL0.426428-
DOCK_SCORE_INTRA_KCAL0.567672-
DOCK_SCORE_INTRA_KCAL-0.957194-
DOCK_SCORE_INTRA_KCAL0.215573-
DOCK_SCORE_INTRA_KCAL-0.028926-
DOCK_SCORE_INTRA_KCAL0.013772-
DOCK_SCORE_INTRA_KCAL-0.316645-
DOCK_SCORE_INTRA_NORM0.061565-
DOCK_SCORE_INTRA_NORM0.031123-
DOCK_SCORE_INTRA_NORM-0.045715-
DOCK_SCORE_INTRA_NORM-0.004176-
DOCK_SCORE_INTRA_NORM0.081956-
DOCK_SCORE_INTRA_NORM-0.138192-
DOCK_SCORE_INTRA_NORM0.001988-
DOCK_SCORE_KCAL-5.496372-
DOCK_SCORE_KCAL-5.389154-
DOCK_SCORE_KCAL-6.520591-
DOCK_SCORE_KCAL-5.894218-
DOCK_SCORE_KCAL-6.000528-
DOCK_SCORE_KCAL-6.408358-
DOCK_SCORE_KCAL-4.504803-
DOCK_SCORE_NORM-0.866311-
DOCK_SCORE_NORM-0.850963-
DOCK_SCORE_NORM-0.925189-
DOCK_SCORE_NORM-0.941393-
DOCK_SCORE_NORM-0.650369-
DOCK_SCORE_NORM-0.778047-
DOCK_SCORE_NORM-0.793524-
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_RESTR2.122310-
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_NORM0.073183-
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_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_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_FILET06_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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
DOCK_SOURCE_FORMULAC23H14ClN3O2-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP5.693880-
DOCK_SOURCE_LOGP5.693880-
DOCK_SOURCE_LOGP5.693880-
DOCK_SOURCE_LOGP6.343380-
DOCK_SOURCE_LOGP5.693880-
DOCK_SOURCE_LOGP5.693880-
DOCK_SOURCE_LOGP6.343380-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_MW399.837000-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_NAMEZ46080221-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA78.920000-
DOCK_SOURCE_TPSA82.410000-
DOCK_SOURCE_TPSA82.410000-
DOCK_SOURCE_TPSA78.920000-
DOCK_SOURCE_TPSA78.920000-
DOCK_SOURCE_TPSA78.920000-
DOCK_SOURCE_TPSA78.920000-
DOCK_STRAIN_DELTA22.763320-
DOCK_STRAIN_DELTA28.085089-
DOCK_STRAIN_DELTA12.133577-
DOCK_STRAIN_DELTA25.345721-
DOCK_STRAIN_DELTA26.104403-
DOCK_STRAIN_DELTA23.236233-
DOCK_STRAIN_DELTA17.585863-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT16-
DOCK_TARGETT14-
DOCK_TARGETT06-
DOCK_TARGETT01-
DOCK_TARGETT11-
DOCK_TARGETT18-
EXACT_MASS399.077454368Da
FORMULAC23H14ClN3O2-
HBA4-
HBD1-
LOGP5.693880000000004-
MOL_WEIGHT399.8370000000001g/mol
QED_SCORE0.35266586639150793-
ROTATABLE_BONDS4-
TPSA78.92A^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
T16 T16 selection_import_t16 1
native pose available
 1.229663286025444 -22.5633 8 0.67 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.3831576077061933 -23.0122 7 0.47 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.4637618313678542 -27.3004 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.4692895056320567 -26.8305 17 0.81 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.21851663504723 -18.8607 7 0.54 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.4397234516145594 -24.6779 14 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.7182374703549375 -25.123 14 0.78 - Best pose
T16 — T16 1 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
634 1.229663286025444 -0.860003 -22.5633 3 14 8 0.67 - - - - no geometry warning; 11 clashes; 5 protein contact clashes 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
646 1.3831576077061933 -0.789348 -23.0122 4 10 7 0.47 0.33 0.40 0.40 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 28.1 Open pose
T06 — T06 1 poses · report selection_import_t06
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
641 1.4637618313678542 -0.876384 -27.3004 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 23.2 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
636 1.4692895056320567 -0.927177 -26.8305 2 18 17 0.81 0.20 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 26.1 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
658 2.21851663504723 -0.711934 -18.8607 2 13 7 0.54 - - - - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.8 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
634 2.4397234516145594 -0.882085 -24.6779 2 16 14 0.67 0.20 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 25.3 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
655 2.7182374703549375 -0.820596 -25.123 2 14 14 0.78 0.20 0.20 0.25 - no geometry warning; 11 clashes; 1 protein clash 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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