FAIRMol

Z56935326

ID 1015

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

SMILES: Oc1cccc(-c2[nH]c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH+]2)c1

Formula: C33H25N2O+ | MW: 465.57600000000014

LogP: 7.869400000000008 | TPSA: 50.16

HBA/HBD: 1/2 | RotB: 5

InChIKey: JTVSGRFYVCXWNC-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Biphenyl ×2 H-bond acceptor N ×2 H-bond donor ×3 Gatekeeper aromatic ×5

Functional group

Phenol

Ring system

Benzene ×5 Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.703934-
DOCK_BASE_INTER_RANK-0.660271-
DOCK_BASE_INTER_RANK-0.786010-
DOCK_BASE_INTER_RANK-0.658461-
DOCK_BASE_INTER_RANK-0.609384-
DOCK_BASE_INTER_RANK-0.560552-
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_COUNT18.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.543846-
DOCK_FINAL_RANK1.883601-
DOCK_FINAL_RANK3.378715-
DOCK_FINAL_RANK3.986665-
DOCK_FINAL_RANK3.949263-
DOCK_FINAL_RANK3.490922-
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:ALA3651-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:HIS4611-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL4601-
DOCK_IFP::B:VAL881-
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_OVERLAP0.619200-
DOCK_MAX_CLASH_OVERLAP0.669370-
DOCK_MAX_CLASH_OVERLAP0.619232-
DOCK_MAX_CLASH_OVERLAP0.619154-
DOCK_MAX_CLASH_OVERLAP0.619146-
DOCK_MAX_CLASH_OVERLAP0.619180-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.518089-
DOCK_PRE_RANK1.867625-
DOCK_PRE_RANK3.357267-
DOCK_PRE_RANK3.969948-
DOCK_PRE_RANK3.924449-
DOCK_PRE_RANK3.457290-
DOCK_PRIMARY_POSE_ID1296-
DOCK_PRIMARY_POSE_ID10123-
DOCK_PRIMARY_POSE_ID10785-
DOCK_PRIMARY_POSE_ID11476-
DOCK_PRIMARY_POSE_ID12153-
DOCK_PRIMARY_POSE_ID13508-
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_t02-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:FAD501;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:TYR221;A:VAL366;A:VAL381;B:HIS461;B:VAL460-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:LYS108;A:MET113;A:SER109;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:SER475;A:THR397-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)[nH+]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)[nH+]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)[nH+]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)[nH+]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)[nH+]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3[nH]c(-c4ccccc4)[nH+]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCORE-22.656200-
DOCK_SCORE-24.759200-
DOCK_SCORE-24.548700-
DOCK_SCORE-25.263900-
DOCK_SCORE-21.870700-
DOCK_SCORE-18.207100-
DOCK_SCORE_INTER-25.341600-
DOCK_SCORE_INTER-23.769700-
DOCK_SCORE_INTER-28.296400-
DOCK_SCORE_INTER-23.704600-
DOCK_SCORE_INTER-21.937800-
DOCK_SCORE_INTER-20.179900-
DOCK_SCORE_INTER_KCAL-6.052740-
DOCK_SCORE_INTER_KCAL-5.677298-
DOCK_SCORE_INTER_KCAL-6.758482-
DOCK_SCORE_INTER_KCAL-5.661749-
DOCK_SCORE_INTER_KCAL-5.239756-
DOCK_SCORE_INTER_KCAL-4.819888-
DOCK_SCORE_INTER_NORM-0.703934-
DOCK_SCORE_INTER_NORM-0.660271-
DOCK_SCORE_INTER_NORM-0.786010-
DOCK_SCORE_INTER_NORM-0.658461-
DOCK_SCORE_INTER_NORM-0.609384-
DOCK_SCORE_INTER_NORM-0.560552-
DOCK_SCORE_INTRA2.680200-
DOCK_SCORE_INTRA-0.989457-
DOCK_SCORE_INTRA3.746490-
DOCK_SCORE_INTRA-1.559350-
DOCK_SCORE_INTRA0.054159-
DOCK_SCORE_INTRA1.972820-
DOCK_SCORE_INTRA_KCAL0.640155-
DOCK_SCORE_INTRA_KCAL-0.236328-
DOCK_SCORE_INTRA_KCAL0.894834-
DOCK_SCORE_INTRA_KCAL-0.372445-
DOCK_SCORE_INTRA_KCAL0.012936-
DOCK_SCORE_INTRA_KCAL0.471200-
DOCK_SCORE_INTRA_NORM0.074450-
DOCK_SCORE_INTRA_NORM-0.027485-
DOCK_SCORE_INTRA_NORM0.104069-
DOCK_SCORE_INTRA_NORM-0.043315-
DOCK_SCORE_INTRA_NORM0.001504-
DOCK_SCORE_INTRA_NORM0.054801-
DOCK_SCORE_KCAL-5.411343-
DOCK_SCORE_KCAL-5.913636-
DOCK_SCORE_KCAL-5.863359-
DOCK_SCORE_KCAL-6.034181-
DOCK_SCORE_KCAL-5.223729-
DOCK_SCORE_KCAL-4.348693-
DOCK_SCORE_NORM-0.629340-
DOCK_SCORE_NORM-0.687756-
DOCK_SCORE_NORM-0.681909-
DOCK_SCORE_NORM-0.701776-
DOCK_SCORE_NORM-0.607521-
DOCK_SCORE_NORM-0.505751-
DOCK_SCORE_RESTR0.005207-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001178-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.012925-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000145-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000033-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000359-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC33H25N2O+-
DOCK_SOURCE_FORMULAC33H25N2O+-
DOCK_SOURCE_FORMULAC33H25N2O+-
DOCK_SOURCE_FORMULAC33H25N2O+-
DOCK_SOURCE_FORMULAC33H25N2O+-
DOCK_SOURCE_FORMULAC33H25N2O+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
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_LOGP7.869400-
DOCK_SOURCE_LOGP7.869400-
DOCK_SOURCE_LOGP7.869400-
DOCK_SOURCE_LOGP7.869400-
DOCK_SOURCE_LOGP7.869400-
DOCK_SOURCE_LOGP7.869400-
DOCK_SOURCE_MW465.576000-
DOCK_SOURCE_MW465.576000-
DOCK_SOURCE_MW465.576000-
DOCK_SOURCE_MW465.576000-
DOCK_SOURCE_MW465.576000-
DOCK_SOURCE_MW465.576000-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA50.160000-
DOCK_SOURCE_TPSA50.160000-
DOCK_SOURCE_TPSA50.160000-
DOCK_SOURCE_TPSA50.160000-
DOCK_SOURCE_TPSA50.160000-
DOCK_SOURCE_TPSA50.160000-
DOCK_STRAIN_DELTA20.586685-
DOCK_STRAIN_DELTA12.040211-
DOCK_STRAIN_DELTA17.195587-
DOCK_STRAIN_DELTA12.813581-
DOCK_STRAIN_DELTA19.881386-
DOCK_STRAIN_DELTA25.867873-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS465.19613984009004Da
FORMULAC33H25N2O+-
HBA1-
HBD2-
LOGP7.869400000000008-
MOL_WEIGHT465.57600000000014g/mol
QED_SCORE0.2673547571545049-
ROTATABLE_BONDS5-
TPSA50.16A^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
T15 T15 selection_import_t15 1
native pose available
 1.8836013452383191 -24.7592 11 0.85 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.378715481140251 -24.5487 6 0.50 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.4909215645034988 -18.2071 8 1.00 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.5438463176472115 -22.6562 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.949263008578241 -21.8707 8 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.986665341300043 -25.2639 9 0.75 - Best pose
T15 — T15 1 poses · report selection_import_t15
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
637 1.8836013452383191 -0.660271 -24.7592 1 16 11 0.85 - - - - no geometry warning; 20 clashes; 2 protein contact clashes Open pose
T16 — T16 1 poses · report selection_import_t16
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
620 3.378715481140251 -0.78601 -24.5487 3 14 6 0.50 - - - - no geometry warning; 20 clashes; 1 protein clash 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
629 3.4909215645034988 -0.560552 -18.2071 4 14 8 1.00 0.50 1.00 1.00 - no geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 25.9 Open 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
618 3.5438463176472115 -0.703934 -22.6562 3 19 16 0.76 0.60 0.60 0.60 - no geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 20.6 Open pose
T18 — T18 1 poses · report selection_import_t18
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
632 3.949263008578241 -0.609384 -21.8707 4 9 8 0.62 - - - - no geometry warning; 19 clashes; 2 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
633 3.986665341300043 -0.658461 -25.2639 3 20 9 0.75 0.00 0.00 0.00 - no geometry warning; 20 clashes; 1 protein clash; 1 cofactor-context clash Open pose
Loading PharmaFP-250 analysis…

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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