FAIRMol

OHD_Leishmania_335

ID 2592

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

SMILES: O=C(c1cccc(O)c1O)N1CCN(c2cnccn2)CC1

Formula: C15H16N4O3 | MW: 300.3180000000001

LogP: 0.8501999999999998 | TPSA: 89.79

HBA/HBD: 6/2 | RotB: 2

InChIKey: ZZHJDDYDLFEZIN-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

Catechol N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Phenol ×2 Tertiary amine ×2 Lactam

Ring system

Benzene Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.276540-
DOCK_BASE_INTER_RANK-1.118620-
DOCK_BASE_INTER_RANK-1.158590-
DOCK_BASE_INTER_RANK-1.292130-
DOCK_BASE_INTER_RANK-1.032200-
DOCK_BASE_INTER_RANK-1.492430-
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_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK1.906388-
DOCK_FINAL_RANK1.935442-
DOCK_FINAL_RANK3.193437-
DOCK_FINAL_RANK-0.376981-
DOCK_FINAL_RANK2.746682-
DOCK_FINAL_RANK3.237326-
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:ALA1021-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3361-
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:ILE761-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.707922-
DOCK_MAX_CLASH_OVERLAP0.695001-
DOCK_MAX_CLASH_OVERLAP0.694937-
DOCK_MAX_CLASH_OVERLAP0.695090-
DOCK_MAX_CLASH_OVERLAP0.694952-
DOCK_MAX_CLASH_OVERLAP0.695011-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.123159-
DOCK_PRE_RANK-0.465673-
DOCK_PRE_RANK1.871522-
DOCK_PRE_RANK1.905475-
DOCK_PRE_RANK3.181584-
DOCK_PRE_RANK2.656098-
DOCK_PRIMARY_POSE_ID8139-
DOCK_PRIMARY_POSE_ID4088-
DOCK_PRIMARY_POSE_ID8837-
DOCK_PRIMARY_POSE_ID13569-
DOCK_PRIMARY_POSE_ID3414-
DOCK_PRIMARY_POSE_ID7473-
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_t13-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;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_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CCN(c2cnccn2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CCN(c2cnccn2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CCN(c2cnccn2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CCN(c2cnccn2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CCN(c2cnccn2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CCN(c2cnccn2)CC1-
DOCK_SCORE-20.824800-
DOCK_SCORE-30.535000-
DOCK_SCORE-27.306000-
DOCK_SCORE-25.367900-
DOCK_SCORE-35.341800-
DOCK_SCORE-23.052200-
DOCK_SCORE_INTER-22.708400-
DOCK_SCORE_INTER-25.489000-
DOCK_SCORE_INTER-32.833400-
DOCK_SCORE_INTER-28.083800-
DOCK_SCORE_INTER-24.609700-
DOCK_SCORE_INTER-28.426900-
DOCK_SCORE_INTER_KCAL-6.087946-
DOCK_SCORE_INTER_KCAL-5.877928-
DOCK_SCORE_INTER_KCAL-7.842126-
DOCK_SCORE_INTER_KCAL-6.789651-
DOCK_SCORE_INTER_KCAL-6.707703-
DOCK_SCORE_INTER_KCAL-5.423811-
DOCK_SCORE_INTER_NORM-1.276540-
DOCK_SCORE_INTER_NORM-1.158590-
DOCK_SCORE_INTER_NORM-1.292130-
DOCK_SCORE_INTER_NORM-1.032200-
DOCK_SCORE_INTER_NORM-1.492430-
DOCK_SCORE_INTER_NORM-1.118620-
DOCK_SCORE_INTRA-0.343848-
DOCK_SCORE_INTRA3.784840-
DOCK_SCORE_INTRA-2.508330-
DOCK_SCORE_INTRA3.059070-
DOCK_SCORE_INTRA-2.451140-
DOCK_SCORE_INTRA-1.817040-
DOCK_SCORE_INTRA_KCAL-0.082127-
DOCK_SCORE_INTRA_KCAL0.730647-
DOCK_SCORE_INTRA_KCAL-0.599105-
DOCK_SCORE_INTRA_KCAL-0.585445-
DOCK_SCORE_INTRA_KCAL0.903994-
DOCK_SCORE_INTRA_KCAL-0.433993-
DOCK_SCORE_INTRA_NORM-0.111415-
DOCK_SCORE_INTRA_NORM0.172038-
DOCK_SCORE_INTRA_NORM-0.015630-
DOCK_SCORE_INTRA_NORM0.139049-
DOCK_SCORE_INTRA_NORM-0.114015-
DOCK_SCORE_INTRA_NORM-0.082593-
DOCK_SCORE_KCAL-6.521929-
DOCK_SCORE_KCAL-8.441248-
DOCK_SCORE_KCAL-7.293163-
DOCK_SCORE_KCAL-4.973920-
DOCK_SCORE_KCAL-6.059021-
DOCK_SCORE_KCAL-5.505926-
DOCK_SCORE_NORM-1.606440-
DOCK_SCORE_NORM-1.047830-
DOCK_SCORE_NORM-1.387950-
DOCK_SCORE_NORM-0.946583-
DOCK_SCORE_NORM-1.241180-
DOCK_SCORE_NORM-1.153080-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H16N4O3-
DOCK_SOURCE_FORMULAC15H16N4O3-
DOCK_SOURCE_FORMULAC15H16N4O3-
DOCK_SOURCE_FORMULAC15H16N4O3-
DOCK_SOURCE_FORMULAC15H16N4O3-
DOCK_SOURCE_FORMULAC15H16N4O3-
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_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP0.850200-
DOCK_SOURCE_LOGP0.850200-
DOCK_SOURCE_LOGP0.850200-
DOCK_SOURCE_LOGP0.850200-
DOCK_SOURCE_LOGP0.850200-
DOCK_SOURCE_LOGP0.850200-
DOCK_SOURCE_MW300.318000-
DOCK_SOURCE_MW300.318000-
DOCK_SOURCE_MW300.318000-
DOCK_SOURCE_MW300.318000-
DOCK_SOURCE_MW300.318000-
DOCK_SOURCE_MW300.318000-
DOCK_SOURCE_NAMEOHD_Leishmania_335-
DOCK_SOURCE_NAMEOHD_Leishmania_335-
DOCK_SOURCE_NAMEOHD_Leishmania_335-
DOCK_SOURCE_NAMEOHD_Leishmania_335-
DOCK_SOURCE_NAMEOHD_Leishmania_335-
DOCK_SOURCE_NAMEOHD_Leishmania_335-
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_TPSA89.790000-
DOCK_SOURCE_TPSA89.790000-
DOCK_SOURCE_TPSA89.790000-
DOCK_SOURCE_TPSA89.790000-
DOCK_SOURCE_TPSA89.790000-
DOCK_SOURCE_TPSA89.790000-
DOCK_STRAIN_DELTA52.169027-
DOCK_STRAIN_DELTA26.619209-
DOCK_STRAIN_DELTA51.427887-
DOCK_STRAIN_DELTA23.527583-
DOCK_STRAIN_DELTA43.945368-
DOCK_STRAIN_DELTA37.515493-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT12-
DOCK_TARGETT07-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT14-
DOCK_TARGETT06-
EXACT_MASS300.12224037199996Da
FORMULAC15H16N4O3-
HBA6-
HBD2-
LOGP0.8501999999999998-
MOL_WEIGHT300.3180000000001g/mol
QED_SCORE0.7992520925929896-
ROTATABLE_BONDS2-
TPSA89.79A^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
T07 T07 selection_import_t07 1
native pose available
 -0.3769812657365905 -35.3418 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.9063884205772796 -20.8248 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.9354423717711704 -27.306 13 0.93 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.746681848096203 -30.535 15 0.79 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.1934369242828557 -23.0522 8 0.53 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.2373255068012856 -25.3679 15 0.94 - Best 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
25 -0.3769812657365905 -1.49243 -35.3418 8 16 14 0.74 0.50 0.40 0.40 - no geometry warning; 9 clashes; 2 severe cofactor-context clashes; high strain Δ 51.4 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
28 1.9063884205772796 -1.11862 -20.8248 4 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.6 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
11 1.9354423717711704 -1.15859 -27.306 10 15 13 0.93 0.50 0.56 0.50 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.5 Open pose
T13 — T13 1 poses · report selection_import_t13
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
9 2.746681848096203 -1.27654 -30.535 6 17 15 0.79 0.44 0.43 0.57 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 52.2 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
29 3.1934369242828557 -1.0322 -23.0522 6 11 8 0.53 0.00 0.20 0.20 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 43.9 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
21 3.2373255068012856 -1.29213 -25.3679 11 17 15 0.94 0.42 0.40 0.60 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.5 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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