FAIRMol

OHD_Leishmania_346

ID 1358

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

SMILES: O=C1Nc2ccc(Br)cc2/C1=N\Nc1ccnc2cc(Cl)ccc12

Formula: C17H10BrClN4O | MW: 401.651

LogP: 4.419000000000001 | TPSA: 66.38

HBA/HBD: 4/2 | RotB: 2

InChIKey: IGNUKJCOSQHXTN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Lactam Bromine Chlorine Imine

Ring system

Benzene ×2 Pyridine Quinoline Indoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.107450-
DOCK_BASE_INTER_RANK-1.070970-
DOCK_BASE_INTER_RANK-0.940797-
DOCK_BASE_INTER_RANK-1.292560-
DOCK_BASE_INTER_RANK-1.380600-
DOCK_BASE_INTER_RANK-1.005220-
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_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK1.129490-
DOCK_FINAL_RANK0.954400-
DOCK_FINAL_RANK0.131120-
DOCK_FINAL_RANK1.777581-
DOCK_FINAL_RANK2.995168-
DOCK_FINAL_RANK0.759119-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
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:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.634609-
DOCK_MAX_CLASH_OVERLAP0.634569-
DOCK_MAX_CLASH_OVERLAP0.634617-
DOCK_MAX_CLASH_OVERLAP0.634598-
DOCK_MAX_CLASH_OVERLAP0.634608-
DOCK_MAX_CLASH_OVERLAP0.634622-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.976585-
DOCK_PRE_RANK0.930026-
DOCK_PRE_RANK0.110838-
DOCK_PRE_RANK1.763239-
DOCK_PRE_RANK0.736174-
DOCK_PRE_RANK1.109605-
DOCK_PRIMARY_POSE_ID2052-
DOCK_PRIMARY_POSE_ID13570-
DOCK_PRIMARY_POSE_ID4770-
DOCK_PRIMARY_POSE_ID8838-
DOCK_PRIMARY_POSE_ID4089-
DOCK_PRIMARY_POSE_ID1378-
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_t07-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
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:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
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_SCAFFOLDO=C1Nc2ccccc2C1=NNc1ccnc2ccccc12-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=NNc1ccnc2ccccc12-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=NNc1ccnc2ccccc12-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=NNc1ccnc2ccccc12-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=NNc1ccnc2ccccc12-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=NNc1ccnc2ccccc12-
DOCK_SCORE-28.804500-
DOCK_SCORE-23.612700-
DOCK_SCORE-19.339000-
DOCK_SCORE-31.136000-
DOCK_SCORE-16.859900-
DOCK_SCORE-24.500100-
DOCK_SCORE_INTER-26.578900-
DOCK_SCORE_INTER-22.579100-
DOCK_SCORE_INTER-33.134500-
DOCK_SCORE_INTER-24.125200-
DOCK_SCORE_INTER-25.703300-
DOCK_SCORE_INTER-31.021500-
DOCK_SCORE_INTER_KCAL-7.409361-
DOCK_SCORE_INTER_KCAL-7.914043-
DOCK_SCORE_INTER_KCAL-6.139130-
DOCK_SCORE_INTER_KCAL-5.392928-
DOCK_SCORE_INTER_KCAL-6.348264-
DOCK_SCORE_INTER_KCAL-5.762208-
DOCK_SCORE_INTER_NORM-1.070970-
DOCK_SCORE_INTER_NORM-0.940797-
DOCK_SCORE_INTER_NORM-1.380600-
DOCK_SCORE_INTER_NORM-1.292560-
DOCK_SCORE_INTER_NORM-1.107450-
DOCK_SCORE_INTER_NORM-1.005220-
DOCK_SCORE_INTRA1.998470-
DOCK_SCORE_INTRA2.966180-
DOCK_SCORE_INTRA2.217040-
DOCK_SCORE_INTRA1.203280-
DOCK_SCORE_INTRA4.786170-
DOCK_SCORE_INTRA5.719270-
DOCK_SCORE_INTRA_KCAL1.143158-
DOCK_SCORE_INTRA_KCAL0.287399-
DOCK_SCORE_INTRA_KCAL1.366025-
DOCK_SCORE_INTRA_KCAL0.529531-
DOCK_SCORE_INTRA_KCAL0.708460-
DOCK_SCORE_INTRA_KCAL0.477327-
DOCK_SCORE_INTRA_NORM0.123591-
DOCK_SCORE_INTRA_NORM0.050137-
DOCK_SCORE_INTRA_NORM0.092377-
DOCK_SCORE_INTRA_NORM0.238303-
DOCK_SCORE_INTRA_NORM0.083269-
DOCK_SCORE_INTRA_NORM0.199424-
DOCK_SCORE_KCAL-4.619043-
DOCK_SCORE_KCAL-5.851751-
DOCK_SCORE_KCAL-5.639799-
DOCK_SCORE_KCAL-6.879840-
DOCK_SCORE_KCAL-7.436709-
DOCK_SCORE_KCAL-4.026920-
DOCK_SCORE_NORM-0.983862-
DOCK_SCORE_NORM-0.805793-
DOCK_SCORE_NORM-1.297330-
DOCK_SCORE_NORM-1.020840-
DOCK_SCORE_NORM-0.702495-
DOCK_SCORE_NORM-1.200190-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H10BrClN4O-
DOCK_SOURCE_FORMULAC17H10BrClN4O-
DOCK_SOURCE_FORMULAC17H10BrClN4O-
DOCK_SOURCE_FORMULAC17H10BrClN4O-
DOCK_SOURCE_FORMULAC17H10BrClN4O-
DOCK_SOURCE_FORMULAC17H10BrClN4O-
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_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_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_LOGP4.419000-
DOCK_SOURCE_LOGP4.419000-
DOCK_SOURCE_LOGP4.419000-
DOCK_SOURCE_LOGP4.419000-
DOCK_SOURCE_LOGP4.419000-
DOCK_SOURCE_LOGP4.419000-
DOCK_SOURCE_MW401.651000-
DOCK_SOURCE_MW401.651000-
DOCK_SOURCE_MW401.651000-
DOCK_SOURCE_MW401.651000-
DOCK_SOURCE_MW401.651000-
DOCK_SOURCE_MW401.651000-
DOCK_SOURCE_NAMEOHD_Leishmania_346-
DOCK_SOURCE_NAMEOHD_Leishmania_346-
DOCK_SOURCE_NAMEOHD_Leishmania_346-
DOCK_SOURCE_NAMEOHD_Leishmania_346-
DOCK_SOURCE_NAMEOHD_Leishmania_346-
DOCK_SOURCE_NAMEOHD_Leishmania_346-
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_TPSA66.380000-
DOCK_SOURCE_TPSA66.380000-
DOCK_SOURCE_TPSA66.380000-
DOCK_SOURCE_TPSA66.380000-
DOCK_SOURCE_TPSA66.380000-
DOCK_SOURCE_TPSA66.380000-
DOCK_STRAIN_DELTA14.644459-
DOCK_STRAIN_DELTA19.546689-
DOCK_STRAIN_DELTA15.839083-
DOCK_STRAIN_DELTA16.190430-
DOCK_STRAIN_DELTA10.225343-
DOCK_STRAIN_DELTA18.425698-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT07-
DOCK_TARGETT03-
DOCK_TARGETT21-
DOCK_TARGETT04-
EXACT_MASS399.97265072Da
FORMULAC17H10BrClN4O-
HBA4-
HBD2-
LOGP4.419000000000001-
MOL_WEIGHT401.651g/mol
QED_SCORE0.6247746701822797-
ROTATABLE_BONDS2-
TPSA66.38A^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
T08 T08 selection_import_t08 1
native pose available
 0.13111952234188723 -31.136 13 0.68 - Best pose
T14 T14 selection_import_t14 1
native pose available
 0.7591190398503808 -16.8599 7 0.47 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.9544002616823256 -28.8045 15 0.79 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.1294901416468546 -19.339 11 0.58 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.7775808264988386 -24.5001 14 1.00 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.9951677238743564 -23.6127 7 0.35 - Best 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
29 0.13111952234188723 -1.3806 -31.136 6 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context 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
30 0.7591190398503808 -0.940797 -16.8599 7 10 7 0.47 0.17 0.20 0.40 - no geometry warning; 9 clashes; 4 protein contact clashes Open 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
26 0.9544002616823256 -1.29256 -28.8045 8 17 15 0.79 0.50 0.40 0.40 - no geometry warning; 11 clashes; 6 protein contact clashes; 1 cofactor-context clash Open 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
19 1.1294901416468546 -1.00522 -19.339 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 9 clashes; 7 protein contact clashes; 3 cofactor-context clashes 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
12 1.7775808264988386 -1.07097 -24.5001 5 18 14 1.00 0.42 0.44 0.38 - 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
23 2.9951677238743564 -1.10745 -23.6127 4 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 9 clashes; 2 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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