FAIRMol

KB_Leish_139

ID 641

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC

Formula: C23H23N3O5S2 | MW: 485.58700000000033

LogP: 4.128300000000003 | TPSA: 97.30000000000001

HBA/HBD: 7/1 | RotB: 7

InChIKey: XJUUSNKAQPBQAB-IBGZPJMESA-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

Catechol Sulfonamide bioisostere N-Methyl amide H-bond acceptor N ×2 H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Lactam Sulfonamide Aryl ether ×2 Imine Ether ×2

Ring system

Benzene ×2 Thiophene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.647540-
DOCK_BASE_INTER_RANK-0.706863-
DOCK_BASE_INTER_RANK-0.647493-
DOCK_BASE_INTER_RANK-0.583201-
DOCK_BASE_INTER_RANK-0.690502-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.431450-
DOCK_FINAL_RANK5.835038-
DOCK_FINAL_RANK6.515164-
DOCK_FINAL_RANK5.952438-
DOCK_FINAL_RANK5.081909-
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_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:ALA151-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
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:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.620685-
DOCK_MAX_CLASH_OVERLAP0.620854-
DOCK_MAX_CLASH_OVERLAP0.622697-
DOCK_MAX_CLASH_OVERLAP0.622789-
DOCK_MAX_CLASH_OVERLAP0.665933-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.302328-
DOCK_PRE_RANK4.605566-
DOCK_PRE_RANK5.028026-
DOCK_PRE_RANK4.612596-
DOCK_PRE_RANK3.141221-
DOCK_PRIMARY_POSE_ID3890-
DOCK_PRIMARY_POSE_ID18119-
DOCK_PRIMARY_POSE_ID21044-
DOCK_PRIMARY_POSE_ID50404-
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_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:ASP69;A:GLN124;A:GLN220;A:GLY39;A:HIS144;A:ILE126;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCORE-17.619500-
DOCK_SCORE-15.924200-
DOCK_SCORE-14.663800-
DOCK_SCORE-15.692600-
DOCK_SCORE-13.126500-
DOCK_SCORE_INTER-21.368800-
DOCK_SCORE_INTER-23.326500-
DOCK_SCORE_INTER-21.367300-
DOCK_SCORE_INTER-19.245600-
DOCK_SCORE_INTER-22.786600-
DOCK_SCORE_INTER_KCAL-5.103852-
DOCK_SCORE_INTER_KCAL-5.571441-
DOCK_SCORE_INTER_KCAL-5.103494-
DOCK_SCORE_INTER_KCAL-4.596735-
DOCK_SCORE_INTER_KCAL-5.442488-
DOCK_SCORE_INTER_NORM-0.647540-
DOCK_SCORE_INTER_NORM-0.706863-
DOCK_SCORE_INTER_NORM-0.647493-
DOCK_SCORE_INTER_NORM-0.583201-
DOCK_SCORE_INTER_NORM-0.690502-
DOCK_SCORE_INTRA3.749340-
DOCK_SCORE_INTRA7.402240-
DOCK_SCORE_INTRA6.703440-
DOCK_SCORE_INTRA3.553090-
DOCK_SCORE_INTRA9.660080-
DOCK_SCORE_INTRA_KCAL0.895515-
DOCK_SCORE_INTRA_KCAL1.767995-
DOCK_SCORE_INTRA_KCAL1.601090-
DOCK_SCORE_INTRA_KCAL0.848641-
DOCK_SCORE_INTRA_KCAL2.307271-
DOCK_SCORE_INTRA_NORM0.113617-
DOCK_SCORE_INTRA_NORM0.224310-
DOCK_SCORE_INTRA_NORM0.203135-
DOCK_SCORE_INTRA_NORM0.107669-
DOCK_SCORE_INTRA_NORM0.292730-
DOCK_SCORE_KCAL-4.208347-
DOCK_SCORE_KCAL-3.803431-
DOCK_SCORE_KCAL-3.502390-
DOCK_SCORE_KCAL-3.748115-
DOCK_SCORE_KCAL-3.135212-
DOCK_SCORE_NORM-0.533923-
DOCK_SCORE_NORM-0.482553-
DOCK_SCORE_NORM-0.444358-
DOCK_SCORE_NORM-0.475532-
DOCK_SCORE_NORM-0.397773-
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_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_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_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC23H23N3O5S2-
DOCK_SOURCE_FORMULAC23H23N3O5S2-
DOCK_SOURCE_FORMULAC23H23N3O5S2-
DOCK_SOURCE_FORMULAC23H23N3O5S2-
DOCK_SOURCE_FORMULAC23H23N3O5S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.128300-
DOCK_SOURCE_LOGP4.128300-
DOCK_SOURCE_LOGP4.128300-
DOCK_SOURCE_LOGP4.128300-
DOCK_SOURCE_LOGP4.128300-
DOCK_SOURCE_MW485.587000-
DOCK_SOURCE_MW485.587000-
DOCK_SOURCE_MW485.587000-
DOCK_SOURCE_MW485.587000-
DOCK_SOURCE_MW485.587000-
DOCK_SOURCE_NAMEKB_Leish_139-
DOCK_SOURCE_NAMEZ57514570-
DOCK_SOURCE_NAMEKB_Leish_139-
DOCK_SOURCE_NAMEKB_Leish_139-
DOCK_SOURCE_NAMEKB_Leish_139-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA97.300000-
DOCK_SOURCE_TPSA97.300000-
DOCK_SOURCE_TPSA97.300000-
DOCK_SOURCE_TPSA97.300000-
DOCK_SOURCE_TPSA97.300000-
DOCK_STRAIN_DELTA30.818711-
DOCK_STRAIN_DELTA32.491188-
DOCK_STRAIN_DELTA36.785633-
DOCK_STRAIN_DELTA34.330704-
DOCK_STRAIN_DELTA44.344786-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT10-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT21-
EXACT_MASS485.1079128359999Da
FORMULAC23H23N3O5S2-
HBA7-
HBD1-
LOGP4.128300000000003-
MOL_WEIGHT485.58700000000033g/mol
QED_SCORE0.5427944326842942-
ROTATABLE_BONDS7-
TPSA97.30000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T21 4
native pose available
 5.081908569193422 -13.1265 12 0.86 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 5.431450296883614 -17.6195 12 0.60 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 5.83503777108036 -15.9242 14 0.82 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 5.952437885347036 -15.6926 9 0.50 - Best pose
T21 — T21 4 poses · report dockmulti_91311c650f2e_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
548 5.081908569193422 -0.690502 -13.1265 12 15 12 0.86 0.67 0.67 0.75 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 44.3 Open pose
547 5.0950710599395475 -0.555746 -13.9644 9 17 12 0.86 0.67 0.67 0.75 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 31.7 Open pose
545 5.105363872234837 -0.588521 -13.335 10 15 13 0.93 0.58 0.67 0.75 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 35.9 Open pose
546 5.466427687060774 -0.590049 -15.2907 10 14 12 0.86 0.50 0.56 0.62 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 34.1 Open pose
T03 — T03 4 poses · report dockmulti_91311c650f2e_T03
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
572 5.431450296883614 -0.64754 -17.6195 2 16 12 0.60 0.14 0.20 0.20 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 30.8 Open pose
571 6.659052124756004 -0.74966 -23.8694 3 17 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.5 Open pose
573 7.365291258555342 -0.752769 -21.0427 3 16 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
574 57.26584774044052 -0.689563 -15.7303 3 17 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_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
1978 5.83503777108036 -0.706863 -15.9242 7 14 14 0.82 0.46 0.45 0.45 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 32.5 Open pose
313 6.515163930159474 -0.647493 -14.6638 7 14 14 0.82 0.46 0.55 0.55 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 36.8 Open pose
311 6.536219478007521 -0.68128 -15.7724 7 14 14 0.82 0.38 0.36 0.36 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 34.1 Open pose
1980 6.57386179958214 -0.652397 -14.6786 8 14 14 0.82 0.46 0.45 0.45 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 37.3 Open pose
1979 9.388373661081921 -0.70394 -14.3394 6 16 14 0.82 0.38 0.36 0.36 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.0 Open pose
1977 9.52335982345675 -0.749603 -15.8986 7 17 15 0.88 0.38 0.36 0.36 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 35.8 Open pose
312 59.780855866016466 -0.67002 -13.1303 10 17 16 0.94 0.46 0.55 0.55 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 41.3 Open pose
310 60.46822861850252 -0.694192 -15.1833 6 15 14 0.82 0.38 0.36 0.36 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_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
528 5.952437885347036 -0.583201 -15.6926 4 18 9 0.50 0.00 0.00 0.00 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 34.3 Open pose
527 7.302718540145861 -0.639006 -20.2417 3 15 15 0.83 0.20 0.20 0.25 - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 27.8 Open pose
525 6.751843990980415 -0.707534 -17.5975 7 13 13 0.72 0.20 0.60 0.75 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.5 Open pose
526 7.604629144541703 -0.609451 -19.5701 3 13 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.4 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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