FAIRMol

Z56850314

ID 2807

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

SMILES: Oc1ccccc1[C@H](Nc1nccs1)c1ccc2cccnc2c1O

Formula: C19H15N3O2S | MW: 349.415

LogP: 4.304000000000003 | TPSA: 78.27000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: VMIMNLFMPPMDIV-KRWDZBQOSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol ×2

Ring system

Benzene ×2 Pyridine Quinoline Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.218560-
DOCK_BASE_INTER_RANK-0.980685-
DOCK_BASE_INTER_RANK-0.890594-
DOCK_BASE_INTER_RANK-1.411160-
DOCK_BASE_INTER_RANK-0.816055-
DOCK_BASE_INTER_RANK-1.025850-
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_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.058672-
DOCK_FINAL_RANK3.777449-
DOCK_FINAL_RANK2.239594-
DOCK_FINAL_RANK1.839966-
DOCK_FINAL_RANK4.457374-
DOCK_FINAL_RANK3.701684-
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:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.640764-
DOCK_MAX_CLASH_OVERLAP0.641224-
DOCK_MAX_CLASH_OVERLAP0.640764-
DOCK_MAX_CLASH_OVERLAP0.642994-
DOCK_MAX_CLASH_OVERLAP0.641100-
DOCK_MAX_CLASH_OVERLAP0.640789-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.023432-
DOCK_PRE_RANK3.744059-
DOCK_PRE_RANK2.220229-
DOCK_PRE_RANK1.800258-
DOCK_PRE_RANK4.403954-
DOCK_PRE_RANK3.646853-
DOCK_PRIMARY_POSE_ID4509-
DOCK_PRIMARY_POSE_ID7244-
DOCK_PRIMARY_POSE_ID9284-
DOCK_PRIMARY_POSE_ID12651-
DOCK_PRIMARY_POSE_ID13363-
DOCK_PRIMARY_POSE_ID14041-
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_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ASN20;A:CYS26;A:GLN341;A:GLU384;A:LEU25;A:LEU382;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:SER14;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(C(Nc2nccs2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2nccs2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2nccs2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2nccs2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2nccs2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2nccs2)c2ccc3cccnc3c2)cc1-
DOCK_SCORE-29.019500-
DOCK_SCORE-22.754200-
DOCK_SCORE-21.366200-
DOCK_SCORE-35.455000-
DOCK_SCORE-17.137300-
DOCK_SCORE-21.261000-
DOCK_SCORE_INTER-30.464000-
DOCK_SCORE_INTER-24.517100-
DOCK_SCORE_INTER-22.264900-
DOCK_SCORE_INTER-35.279100-
DOCK_SCORE_INTER-20.401400-
DOCK_SCORE_INTER-25.646400-
DOCK_SCORE_INTER_KCAL-7.276205-
DOCK_SCORE_INTER_KCAL-5.855811-
DOCK_SCORE_INTER_KCAL-5.317882-
DOCK_SCORE_INTER_KCAL-8.426272-
DOCK_SCORE_INTER_KCAL-4.872793-
DOCK_SCORE_INTER_KCAL-6.125540-
DOCK_SCORE_INTER_NORM-1.218560-
DOCK_SCORE_INTER_NORM-0.980685-
DOCK_SCORE_INTER_NORM-0.890594-
DOCK_SCORE_INTER_NORM-1.411160-
DOCK_SCORE_INTER_NORM-0.816055-
DOCK_SCORE_INTER_NORM-1.025850-
DOCK_SCORE_INTRA1.444570-
DOCK_SCORE_INTRA1.762960-
DOCK_SCORE_INTRA0.898652-
DOCK_SCORE_INTRA-0.175896-
DOCK_SCORE_INTRA3.264100-
DOCK_SCORE_INTRA4.385310-
DOCK_SCORE_INTRA_KCAL0.345030-
DOCK_SCORE_INTRA_KCAL0.421076-
DOCK_SCORE_INTRA_KCAL0.214639-
DOCK_SCORE_INTRA_KCAL-0.042012-
DOCK_SCORE_INTRA_KCAL0.779617-
DOCK_SCORE_INTRA_KCAL1.047414-
DOCK_SCORE_INTRA_NORM0.057783-
DOCK_SCORE_INTRA_NORM0.070518-
DOCK_SCORE_INTRA_NORM0.035946-
DOCK_SCORE_INTRA_NORM-0.007036-
DOCK_SCORE_INTRA_NORM0.130564-
DOCK_SCORE_INTRA_NORM0.175412-
DOCK_SCORE_KCAL-6.931191-
DOCK_SCORE_KCAL-5.434750-
DOCK_SCORE_KCAL-5.103231-
DOCK_SCORE_KCAL-8.468285-
DOCK_SCORE_KCAL-4.093176-
DOCK_SCORE_KCAL-5.078105-
DOCK_SCORE_NORM-1.160780-
DOCK_SCORE_NORM-0.910167-
DOCK_SCORE_NORM-0.854648-
DOCK_SCORE_NORM-1.418200-
DOCK_SCORE_NORM-0.685491-
DOCK_SCORE_NORM-0.850442-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H15N3O2S-
DOCK_SOURCE_FORMULAC19H15N3O2S-
DOCK_SOURCE_FORMULAC19H15N3O2S-
DOCK_SOURCE_FORMULAC19H15N3O2S-
DOCK_SOURCE_FORMULAC19H15N3O2S-
DOCK_SOURCE_FORMULAC19H15N3O2S-
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_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_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP4.304000-
DOCK_SOURCE_LOGP4.304000-
DOCK_SOURCE_LOGP4.304000-
DOCK_SOURCE_LOGP4.304000-
DOCK_SOURCE_LOGP4.304000-
DOCK_SOURCE_LOGP4.304000-
DOCK_SOURCE_MW349.415000-
DOCK_SOURCE_MW349.415000-
DOCK_SOURCE_MW349.415000-
DOCK_SOURCE_MW349.415000-
DOCK_SOURCE_MW349.415000-
DOCK_SOURCE_MW349.415000-
DOCK_SOURCE_NAMEZ56850314-
DOCK_SOURCE_NAMEZ56850314-
DOCK_SOURCE_NAMEZ56850314-
DOCK_SOURCE_NAMEZ56850314-
DOCK_SOURCE_NAMEZ56850314-
DOCK_SOURCE_NAMEZ56850314-
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_TPSA78.270000-
DOCK_SOURCE_TPSA78.270000-
DOCK_SOURCE_TPSA78.270000-
DOCK_SOURCE_TPSA78.270000-
DOCK_SOURCE_TPSA78.270000-
DOCK_SOURCE_TPSA78.270000-
DOCK_STRAIN_DELTA26.842982-
DOCK_STRAIN_DELTA25.718824-
DOCK_STRAIN_DELTA15.369028-
DOCK_STRAIN_DELTA29.417011-
DOCK_STRAIN_DELTA36.424097-
DOCK_STRAIN_DELTA37.090130-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS349.08849772Da
FORMULAC19H15N3O2S-
HBA6-
HBD3-
LOGP4.304000000000003-
MOL_WEIGHT349.415g/mol
QED_SCORE0.5117695369621582-
ROTATABLE_BONDS4-
TPSA78.27000000000001A^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
 1.0586719699728953 -29.0195 14 0.74 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.8399663822257593 -35.455 7 0.26 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.239593548979124 -21.3662 5 0.33 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.701683598276464 -21.261 11 0.79 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.777448954797848 -22.7542 12 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.457373535231549 -17.1373 5 0.62 - 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
446 1.0586719699728953 -1.21856 -29.0195 2 17 14 0.74 0.00 0.00 0.20 - no geometry warning; 13 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 26.8 Open pose
T19 — T19 1 poses · report selection_import_t19
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
450 1.8399663822257593 -1.41116 -35.455 9 19 7 0.26 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 29.4 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
476 2.239593548979124 -0.890594 -21.3662 6 9 5 0.33 0.33 0.40 0.40 - no geometry warning; 10 clashes; 1 protein clash 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
483 3.701683598276464 -1.02585 -21.261 9 14 11 0.79 0.33 0.33 0.38 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 37.1 Open pose
T11 — T11 1 poses · report selection_import_t11
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
470 3.777448954797848 -0.980685 -22.7542 8 13 12 0.67 0.80 0.80 0.75 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.7 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
484 4.457373535231549 -0.816055 -17.1373 8 7 5 0.62 0.00 0.00 0.00 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 36.4 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…