FAIRMol

Z44848907

ID 631

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

SMILES: COc1cc(/C=N\NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc(OC)c1O

Formula: C28H23N3O5 | MW: 481.5080000000002

LogP: 4.486900000000004 | TPSA: 100.46

HBA/HBD: 6/2 | RotB: 7

InChIKey: DGIKUUDZEVZSNM-FDVSRXAVSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×4 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Phenol Tertiary amine Lactam Aryl ether ×2 Imine Ether ×2

Ring system

Benzene ×4 Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.730944-
DOCK_BASE_INTER_RANK-0.729060-
DOCK_BASE_INTER_RANK-0.818739-
DOCK_BASE_INTER_RANK-0.787302-
DOCK_BASE_INTER_RANK-0.598552-
DOCK_BASE_INTER_RANK-0.851510-
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_COUNT21.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT26.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.123938-
DOCK_FINAL_RANK2.391434-
DOCK_FINAL_RANK3.398861-
DOCK_FINAL_RANK4.229730-
DOCK_FINAL_RANK3.172761-
DOCK_FINAL_RANK5.979692-
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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
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::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_OVERLAP0.664798-
DOCK_MAX_CLASH_OVERLAP0.664798-
DOCK_MAX_CLASH_OVERLAP0.664824-
DOCK_MAX_CLASH_OVERLAP0.664709-
DOCK_MAX_CLASH_OVERLAP0.664803-
DOCK_MAX_CLASH_OVERLAP0.664858-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.092557-
DOCK_PRE_RANK2.326442-
DOCK_PRE_RANK3.346970-
DOCK_PRE_RANK4.188547-
DOCK_PRE_RANK3.095982-
DOCK_PRE_RANK5.929138-
DOCK_PRIMARY_POSE_ID614-
DOCK_PRIMARY_POSE_ID1282-
DOCK_PRIMARY_POSE_ID3308-
DOCK_PRIMARY_POSE_ID8060-
DOCK_PRIMARY_POSE_ID13495-
DOCK_PRIMARY_POSE_ID14874-
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_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
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=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_SCORE-28.076700-
DOCK_SCORE-17.426700-
DOCK_SCORE-26.296000-
DOCK_SCORE-33.834900-
DOCK_SCORE-19.275700-
DOCK_SCORE-28.264400-
DOCK_SCORE_INTER-26.314000-
DOCK_SCORE_INTER-26.246200-
DOCK_SCORE_INTER-29.474600-
DOCK_SCORE_INTER-28.342900-
DOCK_SCORE_INTER-21.547900-
DOCK_SCORE_INTER-30.654400-
DOCK_SCORE_INTER_KCAL-6.284994-
DOCK_SCORE_INTER_KCAL-6.268800-
DOCK_SCORE_INTER_KCAL-7.039890-
DOCK_SCORE_INTER_KCAL-6.769588-
DOCK_SCORE_INTER_KCAL-5.146630-
DOCK_SCORE_INTER_KCAL-7.321681-
DOCK_SCORE_INTER_NORM-0.730944-
DOCK_SCORE_INTER_NORM-0.729060-
DOCK_SCORE_INTER_NORM-0.818739-
DOCK_SCORE_INTER_NORM-0.787302-
DOCK_SCORE_INTER_NORM-0.598552-
DOCK_SCORE_INTER_NORM-0.851510-
DOCK_SCORE_INTRA-1.762750-
DOCK_SCORE_INTRA8.819500-
DOCK_SCORE_INTRA3.178650-
DOCK_SCORE_INTRA-5.492000-
DOCK_SCORE_INTRA2.272140-
DOCK_SCORE_INTRA2.389970-
DOCK_SCORE_INTRA_KCAL-0.421026-
DOCK_SCORE_INTRA_KCAL2.106502-
DOCK_SCORE_INTRA_KCAL0.759208-
DOCK_SCORE_INTRA_KCAL-1.311742-
DOCK_SCORE_INTRA_KCAL0.542692-
DOCK_SCORE_INTRA_KCAL0.570835-
DOCK_SCORE_INTRA_NORM-0.048965-
DOCK_SCORE_INTRA_NORM0.244986-
DOCK_SCORE_INTRA_NORM0.088296-
DOCK_SCORE_INTRA_NORM-0.152556-
DOCK_SCORE_INTRA_NORM0.063115-
DOCK_SCORE_INTRA_NORM0.066388-
DOCK_SCORE_KCAL-6.706007-
DOCK_SCORE_KCAL-4.162298-
DOCK_SCORE_KCAL-6.280694-
DOCK_SCORE_KCAL-8.081331-
DOCK_SCORE_KCAL-4.603924-
DOCK_SCORE_KCAL-6.750839-
DOCK_SCORE_NORM-0.779909-
DOCK_SCORE_NORM-0.484074-
DOCK_SCORE_NORM-0.730444-
DOCK_SCORE_NORM-0.939858-
DOCK_SCORE_NORM-0.535437-
DOCK_SCORE_NORM-0.785122-
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_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FORMULAC28H23N3O5-
DOCK_SOURCE_FORMULAC28H23N3O5-
DOCK_SOURCE_FORMULAC28H23N3O5-
DOCK_SOURCE_FORMULAC28H23N3O5-
DOCK_SOURCE_FORMULAC28H23N3O5-
DOCK_SOURCE_FORMULAC28H23N3O5-
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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.486900-
DOCK_SOURCE_LOGP4.486900-
DOCK_SOURCE_LOGP4.486900-
DOCK_SOURCE_LOGP5.061700-
DOCK_SOURCE_LOGP4.486900-
DOCK_SOURCE_LOGP4.486900-
DOCK_SOURCE_MW481.508000-
DOCK_SOURCE_MW481.508000-
DOCK_SOURCE_MW481.508000-
DOCK_SOURCE_MW481.508000-
DOCK_SOURCE_MW481.508000-
DOCK_SOURCE_MW481.508000-
DOCK_SOURCE_NAMEZ44848907-
DOCK_SOURCE_NAMEZ44848907-
DOCK_SOURCE_NAMEZ44848907-
DOCK_SOURCE_NAMEZ44848907-
DOCK_SOURCE_NAMEZ44848907-
DOCK_SOURCE_NAMEZ44848907-
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_TPSA100.460000-
DOCK_SOURCE_TPSA100.460000-
DOCK_SOURCE_TPSA100.460000-
DOCK_SOURCE_TPSA103.950000-
DOCK_SOURCE_TPSA100.460000-
DOCK_SOURCE_TPSA100.460000-
DOCK_STRAIN_DELTA24.451492-
DOCK_STRAIN_DELTA41.676238-
DOCK_STRAIN_DELTA35.692864-
DOCK_STRAIN_DELTA30.228019-
DOCK_STRAIN_DELTA46.651601-
DOCK_STRAIN_DELTA35.045006-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS481.16377083599997Da
FORMULAC28H23N3O5-
HBA6-
HBD2-
LOGP4.486900000000004-
MOL_WEIGHT481.5080000000002g/mol
QED_SCORE0.29934799557302927-
ROTATABLE_BONDS7-
TPSA100.46A^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
T02 T02 selection_import_t02 1
native pose available
 2.391433960054099 -17.4267 13 0.62 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.1727607344736213 -19.2757 8 1.00 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.398860628331752 -26.296 14 0.82 - Best pose
T01 T01 selection_import_t01 1
native pose available
 4.123937815695857 -28.0767 15 0.71 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.229730232478214 -33.8349 15 0.94 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.9796918661171885 -28.2644 20 0.95 - Best 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
604 2.391433960054099 -0.72906 -17.4267 3 16 13 0.62 0.00 0.20 0.20 - no geometry warning; 21 clashes; 5 protein contact clashes; high strain Δ 41.7 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
616 3.1727607344736213 -0.598552 -19.2757 6 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 46.7 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
598 3.398860628331752 -0.818739 -26.296 2 15 14 0.82 0.00 0.00 0.20 - no geometry warning; 18 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 35.7 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
614 4.123937815695857 -0.730944 -28.0767 3 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 24.5 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
608 4.229730232478214 -0.787302 -33.8349 10 18 15 0.94 0.50 0.50 0.50 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.2 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
636 5.9796918661171885 -0.85151 -28.2644 7 26 20 0.95 0.13 0.18 0.18 - no geometry warning; 17 clashes; 3 protein clashes; high strain Δ 35.0 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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