FAIRMol

Z44848695

ID 1783

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

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

Formula: C26H19N3O4 | MW: 437.4550000000001

LogP: 4.175300000000004 | TPSA: 102.23

HBA/HBD: 5/3 | RotB: 5

InChIKey: YPHLIIOUWDBJDG-MZJWZYIUSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.857079-
DOCK_BASE_INTER_RANK-0.875460-
DOCK_BASE_INTER_RANK-0.987515-
DOCK_BASE_INTER_RANK-0.749058-
DOCK_BASE_INTER_RANK-0.718960-
DOCK_BASE_INTER_RANK-0.763952-
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_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.227884-
DOCK_FINAL_RANK3.663674-
DOCK_FINAL_RANK3.992088-
DOCK_FINAL_RANK2.108070-
DOCK_FINAL_RANK1.637583-
DOCK_FINAL_RANK4.429876-
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_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:ALA151-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
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_MAX_CLASH_OVERLAP0.664690-
DOCK_MAX_CLASH_OVERLAP0.664673-
DOCK_MAX_CLASH_OVERLAP0.664669-
DOCK_MAX_CLASH_OVERLAP0.671742-
DOCK_MAX_CLASH_OVERLAP0.664605-
DOCK_MAX_CLASH_OVERLAP0.664673-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.198629-
DOCK_PRE_RANK3.625645-
DOCK_PRE_RANK3.937569-
DOCK_PRE_RANK2.083002-
DOCK_PRE_RANK1.623146-
DOCK_PRE_RANK4.411152-
DOCK_PRIMARY_POSE_ID2451-
DOCK_PRIMARY_POSE_ID3096-
DOCK_PRIMARY_POSE_ID6492-
DOCK_PRIMARY_POSE_ID7181-
DOCK_PRIMARY_POSE_ID11310-
DOCK_PRIMARY_POSE_ID13998-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY240;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:TYR283;A:VAL237;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR45;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU377;A:MET333;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C1c2cccc3cccc(c23)N1Cc1ccc(C=NN=Cc2ccccc2)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-20.976000-
DOCK_SCORE-31.760000-
DOCK_SCORE-21.546400-
DOCK_SCORE-19.609900-
DOCK_SCORE-22.455100-
DOCK_SCORE-23.754200-
DOCK_SCORE_INTER-28.283600-
DOCK_SCORE_INTER-28.890200-
DOCK_SCORE_INTER-32.588000-
DOCK_SCORE_INTER-24.718900-
DOCK_SCORE_INTER-23.725700-
DOCK_SCORE_INTER-25.210400-
DOCK_SCORE_INTER_KCAL-6.755425-
DOCK_SCORE_INTER_KCAL-6.900309-
DOCK_SCORE_INTER_KCAL-7.783513-
DOCK_SCORE_INTER_KCAL-5.904010-
DOCK_SCORE_INTER_KCAL-5.666789-
DOCK_SCORE_INTER_KCAL-6.021403-
DOCK_SCORE_INTER_NORM-0.857079-
DOCK_SCORE_INTER_NORM-0.875460-
DOCK_SCORE_INTER_NORM-0.987515-
DOCK_SCORE_INTER_NORM-0.749058-
DOCK_SCORE_INTER_NORM-0.718960-
DOCK_SCORE_INTER_NORM-0.763952-
DOCK_SCORE_INTRA6.738860-
DOCK_SCORE_INTRA-2.988820-
DOCK_SCORE_INTRA10.492800-
DOCK_SCORE_INTRA5.108990-
DOCK_SCORE_INTRA1.270550-
DOCK_SCORE_INTRA1.456210-
DOCK_SCORE_INTRA_KCAL1.609550-
DOCK_SCORE_INTRA_KCAL-0.713868-
DOCK_SCORE_INTRA_KCAL2.506163-
DOCK_SCORE_INTRA_KCAL1.220262-
DOCK_SCORE_INTRA_KCAL0.303466-
DOCK_SCORE_INTRA_KCAL0.347810-
DOCK_SCORE_INTRA_NORM0.204208-
DOCK_SCORE_INTRA_NORM-0.090570-
DOCK_SCORE_INTRA_NORM0.317963-
DOCK_SCORE_INTRA_NORM0.154818-
DOCK_SCORE_INTRA_NORM0.038502-
DOCK_SCORE_INTRA_NORM0.044127-
DOCK_SCORE_KCAL-5.010034-
DOCK_SCORE_KCAL-7.585749-
DOCK_SCORE_KCAL-5.146271-
DOCK_SCORE_KCAL-4.683746-
DOCK_SCORE_KCAL-5.363311-
DOCK_SCORE_KCAL-5.673596-
DOCK_SCORE_NORM-0.635638-
DOCK_SCORE_NORM-0.962424-
DOCK_SCORE_NORM-0.652922-
DOCK_SCORE_NORM-0.594240-
DOCK_SCORE_NORM-0.680458-
DOCK_SCORE_NORM-0.719824-
DOCK_SCORE_RESTR0.568713-
DOCK_SCORE_RESTR0.119008-
DOCK_SCORE_RESTR0.548816-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.017234-
DOCK_SCORE_RESTR_NORM0.003606-
DOCK_SCORE_RESTR_NORM0.016631-
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_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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
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_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_LOGP4.175300-
DOCK_SOURCE_LOGP4.750100-
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_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_TPSA102.230000-
DOCK_SOURCE_TPSA105.720000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_STRAIN_DELTA23.051113-
DOCK_STRAIN_DELTA28.471051-
DOCK_STRAIN_DELTA36.943596-
DOCK_STRAIN_DELTA20.072962-
DOCK_STRAIN_DELTA10.335825-
DOCK_STRAIN_DELTA14.777311-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS437.137556088Da
FORMULAC26H19N3O4-
HBA5-
HBD3-
LOGP4.175300000000004-
MOL_WEIGHT437.4550000000001g/mol
QED_SCORE0.32203141948272257-
ROTATABLE_BONDS5-
TPSA102.23A^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
T04 T04 selection_import_t04 1
native pose available
 1.2278842288864344 -20.976 11 0.58 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.6375834937838496 -22.4551 8 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.1080698988494566 -19.6099 13 0.72 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.6636739084782377 -31.76 11 0.65 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.9920880200456956 -21.5464 17 1.00 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.429876385133127 -23.7542 12 0.86 - Best pose
T04 — T04 1 poses · report selection_import_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
418 1.2278842288864344 -0.857079 -20.976 6 16 11 0.58 0.33 0.20 0.40 - no geometry warning; 12 clashes; 4 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 23.1 Open pose
T17 — T17 1 poses · report selection_import_t17
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
467 1.6375834937838496 -0.71896 -22.4551 5 19 8 0.67 1.00 1.00 1.00 - no geometry warning; 12 clashes; 6 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
407 2.1080698988494566 -0.749058 -19.6099 4 21 13 0.72 0.40 0.40 0.50 - no geometry warning; 17 clashes; 6 protein contact clashes; moderate strain Δ 20.1 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
386 3.6636739084782377 -0.87546 -31.76 6 13 11 0.65 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; 3 cofactor-context clashes; moderate strain Δ 28.5 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
396 3.9920880200456956 -0.987515 -21.5464 9 20 17 1.00 0.38 0.45 0.64 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.9 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
440 4.429876385133127 -0.763952 -23.7542 5 15 12 0.86 0.33 0.44 0.50 - no geometry warning; 15 clashes; 3 protein clashes 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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