FAIRMol

OHD_TbNat_18

ID 2204

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

SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

Formula: C15H10O5 | MW: 270.24

LogP: 2.5768000000000004 | TPSA: 90.9

HBA/HBD: 5/3 | RotB: 1

InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.456380-
DOCK_BASE_INTER_RANK-1.215380-
DOCK_BASE_INTER_RANK-1.536400-
DOCK_BASE_INTER_RANK-1.225110-
DOCK_BASE_INTER_RANK-1.133530-
DOCK_BASE_INTER_RANK-1.331560-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.771198-
DOCK_FINAL_RANK1.694538-
DOCK_FINAL_RANK-0.642591-
DOCK_FINAL_RANK3.406184-
DOCK_FINAL_RANK4.109273-
DOCK_FINAL_RANK3.620812-
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:ALA2841-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2881-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.625131-
DOCK_MAX_CLASH_OVERLAP0.625088-
DOCK_MAX_CLASH_OVERLAP0.625163-
DOCK_MAX_CLASH_OVERLAP0.625138-
DOCK_MAX_CLASH_OVERLAP0.625126-
DOCK_MAX_CLASH_OVERLAP0.625550-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.759994-
DOCK_PRE_RANK1.680831-
DOCK_PRE_RANK-0.655044-
DOCK_PRE_RANK3.395359-
DOCK_PRE_RANK4.095707-
DOCK_PRE_RANK3.599297-
DOCK_PRIMARY_POSE_ID2769-
DOCK_PRIMARY_POSE_ID3455-
DOCK_PRIMARY_POSE_ID4134-
DOCK_PRIMARY_POSE_ID8888-
DOCK_PRIMARY_POSE_ID10918-
DOCK_PRIMARY_POSE_ID13603-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP44;A:GLN341;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ARG331;A:ASP330;A:GLY195;A:GLY197;A:GLY286;A:ILE199;A:ILE288;A:LEU332;A:MET333;A:PHE198;A:SER200-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1c(-c2ccccc2)coc2ccccc12-
DOCK_SCAFFOLDO=c1c(-c2ccccc2)coc2ccccc12-
DOCK_SCAFFOLDO=c1c(-c2ccccc2)coc2ccccc12-
DOCK_SCAFFOLDO=c1c(-c2ccccc2)coc2ccccc12-
DOCK_SCAFFOLDO=c1c(-c2ccccc2)coc2ccccc12-
DOCK_SCAFFOLDO=c1c(-c2ccccc2)coc2ccccc12-
DOCK_SCORE-28.577500-
DOCK_SCORE-22.062100-
DOCK_SCORE-30.943400-
DOCK_SCORE-24.043400-
DOCK_SCORE-20.630700-
DOCK_SCORE-25.633700-
DOCK_SCORE_INTER-29.127700-
DOCK_SCORE_INTER-24.307700-
DOCK_SCORE_INTER-30.728000-
DOCK_SCORE_INTER-24.502100-
DOCK_SCORE_INTER-22.670600-
DOCK_SCORE_INTER-26.631100-
DOCK_SCORE_INTER_KCAL-6.957035-
DOCK_SCORE_INTER_KCAL-5.805797-
DOCK_SCORE_INTER_KCAL-7.339260-
DOCK_SCORE_INTER_KCAL-5.852229-
DOCK_SCORE_INTER_KCAL-5.414782-
DOCK_SCORE_INTER_KCAL-6.360732-
DOCK_SCORE_INTER_NORM-1.456380-
DOCK_SCORE_INTER_NORM-1.215380-
DOCK_SCORE_INTER_NORM-1.536400-
DOCK_SCORE_INTER_NORM-1.225110-
DOCK_SCORE_INTER_NORM-1.133530-
DOCK_SCORE_INTER_NORM-1.331560-
DOCK_SCORE_INTRA0.550130-
DOCK_SCORE_INTRA2.245610-
DOCK_SCORE_INTRA-0.215427-
DOCK_SCORE_INTRA0.458710-
DOCK_SCORE_INTRA2.039960-
DOCK_SCORE_INTRA0.997396-
DOCK_SCORE_INTRA_KCAL0.131396-
DOCK_SCORE_INTRA_KCAL0.536355-
DOCK_SCORE_INTRA_KCAL-0.051454-
DOCK_SCORE_INTRA_KCAL0.109561-
DOCK_SCORE_INTRA_KCAL0.487236-
DOCK_SCORE_INTRA_KCAL0.238224-
DOCK_SCORE_INTRA_NORM0.027506-
DOCK_SCORE_INTRA_NORM0.112281-
DOCK_SCORE_INTRA_NORM-0.010771-
DOCK_SCORE_INTRA_NORM0.022936-
DOCK_SCORE_INTRA_NORM0.101998-
DOCK_SCORE_INTRA_NORM0.049870-
DOCK_SCORE_KCAL-6.825622-
DOCK_SCORE_KCAL-5.269444-
DOCK_SCORE_KCAL-7.390707-
DOCK_SCORE_KCAL-5.742670-
DOCK_SCORE_KCAL-4.927560-
DOCK_SCORE_KCAL-6.122507-
DOCK_SCORE_NORM-1.428880-
DOCK_SCORE_NORM-1.103100-
DOCK_SCORE_NORM-1.547170-
DOCK_SCORE_NORM-1.202170-
DOCK_SCORE_NORM-1.031530-
DOCK_SCORE_NORM-1.281690-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H10O5-
DOCK_SOURCE_FORMULAC15H10O5-
DOCK_SOURCE_FORMULAC15H10O5-
DOCK_SOURCE_FORMULAC15H10O5-
DOCK_SOURCE_FORMULAC15H10O5-
DOCK_SOURCE_FORMULAC15H10O5-
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_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.576800-
DOCK_SOURCE_LOGP2.576800-
DOCK_SOURCE_LOGP2.576800-
DOCK_SOURCE_LOGP2.576800-
DOCK_SOURCE_LOGP2.576800-
DOCK_SOURCE_LOGP2.576800-
DOCK_SOURCE_MW270.240000-
DOCK_SOURCE_MW270.240000-
DOCK_SOURCE_MW270.240000-
DOCK_SOURCE_MW270.240000-
DOCK_SOURCE_MW270.240000-
DOCK_SOURCE_MW270.240000-
DOCK_SOURCE_NAMEOHD_TbNat_18-
DOCK_SOURCE_NAMEOHD_TbNat_18-
DOCK_SOURCE_NAMEOHD_TbNat_18-
DOCK_SOURCE_NAMEOHD_TbNat_18-
DOCK_SOURCE_NAMEOHD_TbNat_18-
DOCK_SOURCE_NAMEOHD_TbNat_18-
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_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_STRAIN_DELTA6.190065-
DOCK_STRAIN_DELTA9.473154-
DOCK_STRAIN_DELTA7.898220-
DOCK_STRAIN_DELTA5.638622-
DOCK_STRAIN_DELTA9.302742-
DOCK_STRAIN_DELTA17.252109-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS270.05282342000004Da
FORMULAC15H10O5-
HBA5-
HBD3-
LOGP2.5768000000000004-
MOL_WEIGHT270.24g/mol
QED_SCORE0.6318329361180623-
ROTATABLE_BONDS1-
TPSA90.9A^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
 -0.6425912787373339 -30.9434 12 0.63 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.694537518369985 -22.0621 16 0.76 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.771198386423646 -28.5775 11 0.65 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.406183505862583 -24.0434 8 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.6208123248314377 -25.6337 14 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.1092730997855105 -20.6307 4 0.33 - 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
71 -0.6425912787373339 -1.5364 -30.9434 7 15 12 0.63 0.67 0.60 0.60 - no geometry warning; 8 clashes; 1 severe cofactor-context clash 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
69 1.694537518369985 -1.21538 -22.0621 6 16 16 0.76 0.60 0.50 0.75 - no geometry warning; 8 clashes; 1 protein clash 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
59 2.771198386423646 -1.45638 -28.5775 8 13 11 0.65 0.43 0.50 0.60 - no geometry warning; 9 clashes; 2 protein clashes; 2 cofactor-context 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
80 3.406183505862583 -1.22511 -24.0434 7 12 8 0.53 0.33 0.40 0.40 - no geometry warning; 8 clashes; 3 protein 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
45 3.6208123248314377 -1.33156 -25.6337 11 16 14 1.00 0.42 0.44 0.62 - no geometry warning; 8 clashes; 3 protein clashes 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
75 4.1092730997855105 -1.13353 -20.6307 8 13 4 0.33 0.00 0.00 0.00 - no geometry warning; 11 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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