FAIRMol

Z49724509

ID 3380

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

SMILES: Cc1cc(SC/C(O)=N/N=C/c2ccc(O)cc2O)c(C)cc1Br

Formula: C17H17BrN2O3S | MW: 409.30500000000006

LogP: 4.559840000000004 | TPSA: 85.41000000000001

HBA/HBD: 5/3 | RotB: 5

InChIKey: HTAJPXVWRNSSQT-UFWORHAWSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Phenol ×2 Bromine Sulfide Imine ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.455980-
DOCK_BASE_INTER_RANK-0.930807-
DOCK_BASE_INTER_RANK-1.301460-
DOCK_BASE_INTER_RANK-0.815124-
DOCK_BASE_INTER_RANK-1.145980-
DOCK_BASE_INTER_RANK-1.298270-
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_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.889431-
DOCK_FINAL_RANK4.018193-
DOCK_FINAL_RANK1.654339-
DOCK_FINAL_RANK2.971885-
DOCK_FINAL_RANK1.062237-
DOCK_FINAL_RANK2.420917-
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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
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:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
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_OVERLAP0.619107-
DOCK_MAX_CLASH_OVERLAP0.619171-
DOCK_MAX_CLASH_OVERLAP0.620151-
DOCK_MAX_CLASH_OVERLAP0.622761-
DOCK_MAX_CLASH_OVERLAP0.634001-
DOCK_MAX_CLASH_OVERLAP0.622772-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.843309-
DOCK_PRE_RANK3.978733-
DOCK_PRE_RANK1.640693-
DOCK_PRE_RANK2.948786-
DOCK_PRE_RANK1.014315-
DOCK_PRE_RANK2.390573-
DOCK_PRIMARY_POSE_ID6489-
DOCK_PRIMARY_POSE_ID9229-
DOCK_PRIMARY_POSE_ID12585-
DOCK_PRIMARY_POSE_ID13306-
DOCK_PRIMARY_POSE_ID13995-
DOCK_PRIMARY_POSE_ID14655-
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_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:PRO340;A:PRO344;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:ASP330;C:GLY196;C:GLY197;C:LEU227;C:LEU332;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASP129;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDC(CSc1ccccc1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1ccccc1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1ccccc1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCORE-31.255200-
DOCK_SCORE-22.670300-
DOCK_SCORE-32.178100-
DOCK_SCORE-17.336100-
DOCK_SCORE-24.233800-
DOCK_SCORE-28.004200-
DOCK_SCORE_INTER-34.943500-
DOCK_SCORE_INTER-22.339400-
DOCK_SCORE_INTER-31.235000-
DOCK_SCORE_INTER-19.563000-
DOCK_SCORE_INTER-27.503600-
DOCK_SCORE_INTER-31.158500-
DOCK_SCORE_INTER_KCAL-8.346115-
DOCK_SCORE_INTER_KCAL-5.335676-
DOCK_SCORE_INTER_KCAL-7.460355-
DOCK_SCORE_INTER_KCAL-4.672544-
DOCK_SCORE_INTER_KCAL-6.569125-
DOCK_SCORE_INTER_KCAL-7.442083-
DOCK_SCORE_INTER_NORM-1.455980-
DOCK_SCORE_INTER_NORM-0.930807-
DOCK_SCORE_INTER_NORM-1.301460-
DOCK_SCORE_INTER_NORM-0.815124-
DOCK_SCORE_INTER_NORM-1.145980-
DOCK_SCORE_INTER_NORM-1.298270-
DOCK_SCORE_INTRA3.688330-
DOCK_SCORE_INTRA-0.330909-
DOCK_SCORE_INTRA-0.943120-
DOCK_SCORE_INTRA2.226900-
DOCK_SCORE_INTRA3.269780-
DOCK_SCORE_INTRA3.154230-
DOCK_SCORE_INTRA_KCAL0.880943-
DOCK_SCORE_INTRA_KCAL-0.079036-
DOCK_SCORE_INTRA_KCAL-0.225260-
DOCK_SCORE_INTRA_KCAL0.531886-
DOCK_SCORE_INTRA_KCAL0.780974-
DOCK_SCORE_INTRA_KCAL0.753375-
DOCK_SCORE_INTRA_NORM0.153681-
DOCK_SCORE_INTRA_NORM-0.013788-
DOCK_SCORE_INTRA_NORM-0.039297-
DOCK_SCORE_INTRA_NORM0.092787-
DOCK_SCORE_INTRA_NORM0.136241-
DOCK_SCORE_INTRA_NORM0.131426-
DOCK_SCORE_KCAL-7.465179-
DOCK_SCORE_KCAL-5.414710-
DOCK_SCORE_KCAL-7.685610-
DOCK_SCORE_KCAL-4.140658-
DOCK_SCORE_KCAL-5.788146-
DOCK_SCORE_KCAL-6.688691-
DOCK_SCORE_NORM-1.302300-
DOCK_SCORE_NORM-0.944595-
DOCK_SCORE_NORM-1.340750-
DOCK_SCORE_NORM-0.722337-
DOCK_SCORE_NORM-1.009740-
DOCK_SCORE_NORM-1.166840-
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_FILET10_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP4.559840-
DOCK_SOURCE_LOGP4.559840-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_LOGP4.559840-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA85.410000-
DOCK_SOURCE_TPSA85.410000-
DOCK_SOURCE_TPSA81.920000-
DOCK_SOURCE_TPSA81.920000-
DOCK_SOURCE_TPSA85.410000-
DOCK_SOURCE_TPSA81.920000-
DOCK_STRAIN_DELTA32.832322-
DOCK_STRAIN_DELTA29.278562-
DOCK_STRAIN_DELTA9.399968-
DOCK_STRAIN_DELTA18.549195-
DOCK_STRAIN_DELTA33.743725-
DOCK_STRAIN_DELTA23.776303-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS408.014325504Da
FORMULAC17H17BrN2O3S-
HBA5-
HBD3-
LOGP4.559840000000004-
MOL_WEIGHT409.30500000000006g/mol
QED_SCORE0.2925790537915053-
ROTATABLE_BONDS5-
TPSA85.41000000000001A^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
T21 T21 selection_import_t21 1
native pose available
 1.0622373773057405 -24.2338 13 0.93 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.6543390194869305 -32.1781 9 0.33 - Best pose
T10 T10 selection_import_t10 1
native pose available
 1.8894308683503533 -31.2552 16 0.94 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.420917382962812 -28.0042 15 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.9718852536009854 -17.3361 6 0.75 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.01819321477796 -22.6703 6 0.40 - Best 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
437 1.0622373773057405 -1.14598 -24.2338 7 15 13 0.93 0.42 0.56 0.75 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 33.7 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
384 1.6543390194869305 -1.30146 -32.1781 7 13 9 0.33 0.08 0.20 0.25 - no geometry warning; 8 clashes; 1 protein clash; 3 severe cofactor-context clashes Open pose
T10 — T10 1 poses · report selection_import_t10
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
393 1.8894308683503533 -1.45598 -31.2552 12 16 16 0.94 0.46 0.45 0.64 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.8 Open pose
T22 — T22 1 poses · report selection_import_t22
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
417 2.420917382962812 -1.29827 -28.0042 14 19 15 0.71 0.27 0.27 0.36 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.8 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
427 2.9718852536009854 -0.815124 -17.3361 7 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 7 clashes; 2 protein 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
421 4.01819321477796 -0.930807 -22.6703 10 13 6 0.40 0.17 0.20 0.20 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 29.3 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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