FAIRMol

Z275023406

ID 797

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

SMILES: O/C(CSc1ccc2ccccc2n1)=N\c1nsc(-c2ccc(Cl)cc2)n1

Formula: C19H13ClN4OS2 | MW: 412.9270000000001

LogP: 5.7870000000000035 | TPSA: 71.26

HBA/HBD: 6/1 | RotB: 5

InChIKey: OSIZEGISBQWQSO-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Chlorine Sulfide Imine

Ring system

Benzene ×2 Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.248970-
DOCK_BASE_INTER_RANK-1.045230-
DOCK_BASE_INTER_RANK-0.941055-
DOCK_BASE_INTER_RANK-1.038170-
DOCK_BASE_INTER_RANK-0.828333-
DOCK_BASE_INTER_RANK-0.952670-
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_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK0.972019-
DOCK_FINAL_RANK0.462606-
DOCK_FINAL_RANK1.925066-
DOCK_FINAL_RANK1.452024-
DOCK_FINAL_RANK0.743543-
DOCK_FINAL_RANK3.428050-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.700742-
DOCK_MAX_CLASH_OVERLAP0.630667-
DOCK_MAX_CLASH_OVERLAP0.630663-
DOCK_MAX_CLASH_OVERLAP0.630692-
DOCK_MAX_CLASH_OVERLAP0.629777-
DOCK_MAX_CLASH_OVERLAP0.630656-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.712181-
DOCK_PRE_RANK1.893618-
DOCK_PRE_RANK0.942877-
DOCK_PRE_RANK3.408581-
DOCK_PRE_RANK0.432280-
DOCK_PRE_RANK1.410663-
DOCK_PRIMARY_POSE_ID5928-
DOCK_PRIMARY_POSE_ID3898-
DOCK_PRIMARY_POSE_ID12071-
DOCK_PRIMARY_POSE_ID5258-
DOCK_PRIMARY_POSE_ID2561-
DOCK_PRIMARY_POSE_ID1225-
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_t06-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:TRP47;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;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_SCAFFOLDO=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccccc2)n1-
DOCK_SCAFFOLDO=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccccc2)n1-
DOCK_SCAFFOLDO=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccccc2)n1-
DOCK_SCAFFOLDO=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccccc2)n1-
DOCK_SCAFFOLDC(CSc1ccc2ccccc2n1)=Nc1nsc(-c2ccccc2)n1-
DOCK_SCAFFOLDO=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccccc2)n1-
DOCK_SCORE-25.452100-
DOCK_SCORE-26.789300-
DOCK_SCORE-28.223200-
DOCK_SCORE-33.282400-
DOCK_SCORE-27.567900-
DOCK_SCORE-21.408400-
DOCK_SCORE_INTER-22.365000-
DOCK_SCORE_INTER-25.722100-
DOCK_SCORE_INTER-33.722200-
DOCK_SCORE_INTER-25.408500-
DOCK_SCORE_INTER-28.030600-
DOCK_SCORE_INTER-28.221100-
DOCK_SCORE_INTER_KCAL-6.143621-
DOCK_SCORE_INTER_KCAL-5.341791-
DOCK_SCORE_INTER_KCAL-6.068719-
DOCK_SCORE_INTER_KCAL-6.740497-
DOCK_SCORE_INTER_KCAL-8.054413-
DOCK_SCORE_INTER_KCAL-6.694997-
DOCK_SCORE_INTER_NORM-0.952670-
DOCK_SCORE_INTER_NORM-1.248970-
DOCK_SCORE_INTER_NORM-1.045230-
DOCK_SCORE_INTER_NORM-0.828333-
DOCK_SCORE_INTER_NORM-0.941055-
DOCK_SCORE_INTER_NORM-1.038170-
DOCK_SCORE_INTRA0.269990-
DOCK_SCORE_INTRA0.462696-
DOCK_SCORE_INTRA0.956604-
DOCK_SCORE_INTRA-0.002040-
DOCK_SCORE_INTRA0.439819-
DOCK_SCORE_INTRA-2.350650-
DOCK_SCORE_INTRA_KCAL-0.561443-
DOCK_SCORE_INTRA_KCAL-0.000487-
DOCK_SCORE_INTRA_KCAL0.064486-
DOCK_SCORE_INTRA_KCAL0.110513-
DOCK_SCORE_INTRA_KCAL0.228481-
DOCK_SCORE_INTRA_KCAL0.105049-
DOCK_SCORE_INTRA_NORM-0.000076-
DOCK_SCORE_INTRA_NORM0.016290-
DOCK_SCORE_INTRA_NORM-0.087061-
DOCK_SCORE_INTRA_NORM0.035430-
DOCK_SCORE_INTRA_NORM0.010000-
DOCK_SCORE_INTRA_NORM0.017137-
DOCK_SCORE_KCAL-6.398517-
DOCK_SCORE_KCAL-7.949368-
DOCK_SCORE_KCAL-6.584483-
DOCK_SCORE_KCAL-5.113311-
DOCK_SCORE_KCAL-6.740998-
DOCK_SCORE_KCAL-6.079132-
DOCK_SCORE_NORM-1.021030-
DOCK_SCORE_NORM-1.232680-
DOCK_SCORE_NORM-1.045300-
DOCK_SCORE_NORM-0.792903-
DOCK_SCORE_NORM-0.942670-
DOCK_SCORE_NORM-0.992197-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.969812-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.035919-
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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H13ClN4OS2-
DOCK_SOURCE_FORMULAC19H13ClN4OS2-
DOCK_SOURCE_FORMULAC19H13ClN4OS2-
DOCK_SOURCE_FORMULAC19H13ClN4OS2-
DOCK_SOURCE_FORMULAC19H13ClN4OS2-
DOCK_SOURCE_FORMULAC19H13ClN4OS2-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP5.137500-
DOCK_SOURCE_LOGP5.787000-
DOCK_SOURCE_LOGP5.137500-
DOCK_SOURCE_LOGP5.137500-
DOCK_SOURCE_LOGP5.137500-
DOCK_SOURCE_LOGP5.137500-
DOCK_SOURCE_MW412.927000-
DOCK_SOURCE_MW412.927000-
DOCK_SOURCE_MW412.927000-
DOCK_SOURCE_MW412.927000-
DOCK_SOURCE_MW412.927000-
DOCK_SOURCE_MW412.927000-
DOCK_SOURCE_NAMEZ275023406-
DOCK_SOURCE_NAMEZ275023406-
DOCK_SOURCE_NAMEZ275023406-
DOCK_SOURCE_NAMEZ275023406-
DOCK_SOURCE_NAMEZ275023406-
DOCK_SOURCE_NAMEZ275023406-
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_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA71.260000-
DOCK_STRAIN_DELTA15.464297-
DOCK_STRAIN_DELTA24.439184-
DOCK_STRAIN_DELTA24.494707-
DOCK_STRAIN_DELTA30.324813-
DOCK_STRAIN_DELTA23.764601-
DOCK_STRAIN_DELTA22.974673-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT18-
EXACT_MASS412.02193071600004Da
FORMULAC19H13ClN4OS2-
HBA6-
HBD1-
LOGP5.7870000000000035-
MOL_WEIGHT412.9270000000001g/mol
QED_SCORE0.2550638930962425-
ROTATABLE_BONDS5-
TPSA71.26A^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
T04 T04 selection_import_t04 1
native pose available
 0.46260611739358287 -25.4521 10 0.53 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.7435428613574486 -33.2824 15 0.79 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.9720193338974913 -26.7893 15 0.71 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.4520240893527836 -28.2232 14 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.9250662333143966 -27.5679 11 0.52 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.4280502744731685 -21.4084 9 0.69 - Best 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
528 0.46260611739358287 -0.95267 -25.4521 0 11 10 0.53 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 23.8 Open 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
517 0.7435428613574486 -1.24897 -33.2824 4 17 15 0.79 0.33 0.40 0.40 - no geometry warning; 12 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.4 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
512 0.9720193338974913 -0.941055 -26.7893 1 17 15 0.71 0.20 0.25 0.25 - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 23.0 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
547 1.4520240893527836 -1.04523 -28.2232 3 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.3 Open pose
T09 — T09 1 poses · report selection_import_t09
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
510 1.9250662333143966 -1.03817 -27.5679 3 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.5 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
550 3.4280502744731685 -0.828333 -21.4084 4 14 9 0.69 - - - - no geometry warning; 11 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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