FAIRMol

OHD_Schistosoma_119

ID 1865

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: O=C(/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO

Formula: C21H19N3O3S | MW: 393.4680000000001

LogP: 3.1716000000000006 | TPSA: 95.07999999999998

HBA/HBD: 5/3 | RotB: 7

InChIKey: DTCBXPNHMFDOBM-ZHACJKMWSA-N

Recognized patterns

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

Bio motif

Acrylamide Michael acceptor ATP mimic pyrimidine Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Sulfide Enone Hydroxamic acid Alkene

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.883806-
DOCK_BASE_INTER_RANK-0.829493-
DOCK_BASE_INTER_RANK-0.880375-
DOCK_BASE_INTER_RANK-0.975924-
DOCK_BASE_INTER_RANK-0.805172-
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_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.975133-
DOCK_FINAL_RANK5.637058-
DOCK_FINAL_RANK7.125792-
DOCK_FINAL_RANK5.513884-
DOCK_FINAL_RANK4.416792-
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:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_MAX_CLASH_OVERLAP0.661405-
DOCK_MAX_CLASH_OVERLAP0.661270-
DOCK_MAX_CLASH_OVERLAP0.681499-
DOCK_MAX_CLASH_OVERLAP0.678301-
DOCK_MAX_CLASH_OVERLAP0.661307-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.623179-
DOCK_PRE_RANK4.888596-
DOCK_PRE_RANK4.905219-
DOCK_PRE_RANK4.285452-
DOCK_PRE_RANK3.410525-
DOCK_PRIMARY_POSE_ID15341-
DOCK_PRIMARY_POSE_ID17853-
DOCK_PRIMARY_POSE_ID28160-
DOCK_PRIMARY_POSE_ID30906-
DOCK_PRIMARY_POSE_ID42231-
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_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B: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:LEU101;A:SER46;A:THR117;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=c1cc(Cc2ccccc2)nc(SCc2ccccc2)[nH]1-
DOCK_SCAFFOLDO=c1cc(Cc2ccccc2)nc(SCc2ccccc2)[nH]1-
DOCK_SCAFFOLDc1ccc(CSc2nccc(Cc3ccccc3)n2)cc1-
DOCK_SCAFFOLDO=c1cc(Cc2ccccc2)[nH]c(SCc2ccccc2)n1-
DOCK_SCAFFOLDO=c1cc(Cc2ccccc2)nc(SCc2ccccc2)[nH]1-
DOCK_SCORE-23.255000-
DOCK_SCORE-23.702100-
DOCK_SCORE-23.144800-
DOCK_SCORE-27.291600-
DOCK_SCORE-22.129400-
DOCK_SCORE_INTER-24.746600-
DOCK_SCORE_INTER-23.225800-
DOCK_SCORE_INTER-24.650500-
DOCK_SCORE_INTER-27.325900-
DOCK_SCORE_INTER-22.544800-
DOCK_SCORE_INTER_KCAL-5.910626-
DOCK_SCORE_INTER_KCAL-5.547389-
DOCK_SCORE_INTER_KCAL-5.887673-
DOCK_SCORE_INTER_KCAL-6.526682-
DOCK_SCORE_INTER_KCAL-5.384735-
DOCK_SCORE_INTER_NORM-0.883806-
DOCK_SCORE_INTER_NORM-0.829493-
DOCK_SCORE_INTER_NORM-0.880375-
DOCK_SCORE_INTER_NORM-0.975924-
DOCK_SCORE_INTER_NORM-0.805172-
DOCK_SCORE_INTRA1.491620-
DOCK_SCORE_INTRA-0.476353-
DOCK_SCORE_INTRA1.505710-
DOCK_SCORE_INTRA0.034279-
DOCK_SCORE_INTRA0.415385-
DOCK_SCORE_INTRA_KCAL0.356267-
DOCK_SCORE_INTRA_KCAL-0.113775-
DOCK_SCORE_INTRA_KCAL0.359633-
DOCK_SCORE_INTRA_KCAL0.008187-
DOCK_SCORE_INTRA_KCAL0.099213-
DOCK_SCORE_INTRA_NORM0.053272-
DOCK_SCORE_INTRA_NORM-0.017013-
DOCK_SCORE_INTRA_NORM0.053775-
DOCK_SCORE_INTRA_NORM0.001224-
DOCK_SCORE_INTRA_NORM0.014835-
DOCK_SCORE_KCAL-5.554364-
DOCK_SCORE_KCAL-5.661152-
DOCK_SCORE_KCAL-5.528043-
DOCK_SCORE_KCAL-6.518489-
DOCK_SCORE_KCAL-5.285519-
DOCK_SCORE_NORM-0.830534-
DOCK_SCORE_NORM-0.846505-
DOCK_SCORE_NORM-0.826599-
DOCK_SCORE_NORM-0.974699-
DOCK_SCORE_NORM-0.790337-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC21H19N3O3S-
DOCK_SOURCE_FORMULAC21H19N3O3S-
DOCK_SOURCE_FORMULAC21H19N3O3S-
DOCK_SOURCE_FORMULAC21H19N3O3S-
DOCK_SOURCE_FORMULAC21H19N3O3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
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_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.171600-
DOCK_SOURCE_LOGP3.171600-
DOCK_SOURCE_LOGP3.583900-
DOCK_SOURCE_LOGP3.171600-
DOCK_SOURCE_LOGP3.171600-
DOCK_SOURCE_MW393.468000-
DOCK_SOURCE_MW393.468000-
DOCK_SOURCE_MW393.468000-
DOCK_SOURCE_MW393.468000-
DOCK_SOURCE_MW393.468000-
DOCK_SOURCE_NAMEOHD_Schistosoma_119-
DOCK_SOURCE_NAMEOHD_Schistosoma_119-
DOCK_SOURCE_NAMEOHD_Schistosoma_119-
DOCK_SOURCE_NAMEOHD_Schistosoma_119-
DOCK_SOURCE_NAMEOHD_Schistosoma_119-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA95.080000-
DOCK_SOURCE_TPSA95.080000-
DOCK_SOURCE_TPSA95.340000-
DOCK_SOURCE_TPSA95.080000-
DOCK_SOURCE_TPSA95.080000-
DOCK_STRAIN_DELTA34.532569-
DOCK_STRAIN_DELTA24.474363-
DOCK_STRAIN_DELTA49.009540-
DOCK_STRAIN_DELTA32.473878-
DOCK_STRAIN_DELTA28.771114-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS393.11471246800005Da
FORMULAC21H19N3O3S-
HBA5-
HBD3-
LOGP3.1716000000000006-
MOL_WEIGHT393.4680000000001g/mol
QED_SCORE0.18841117175322075-
ROTATABLE_BONDS7-
TPSA95.07999999999998A^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
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 3.9751326814768837 -23.255 16 0.76 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 1
native pose available
 4.416792349578903 -22.1294 9 0.69 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 3
native pose available
 5.513884489343743 -27.2916 10 0.77 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 4
native pose available
 5.63705818383453 -23.7021 15 0.88 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 7.125791735293069 -23.1448 11 0.73 - Best pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_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
144 3.9751326814768837 -0.883806 -23.255 6 20 16 0.76 0.00 0.17 0.17 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 34.5 Open pose
145 5.72536472943548 -0.924079 -26.488 5 20 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 25.0 Open pose
147 7.245985232966342 -1.03576 -26.0298 5 16 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 34.4 Open pose
146 8.793812479114445 -0.853684 -20.8177 6 16 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 47.9 Open pose
T18 — T18 1 poses · report dockmulti_91311c650f2e_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
144 4.416792349578903 -0.805172 -22.1294 8 15 9 0.69 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 28.8 Open pose
T15 — T15 3 poses · report dockmulti_91311c650f2e_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
64 5.513884489343743 -0.975924 -27.2916 9 14 10 0.77 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 32.5 Open pose
65 7.026126040013038 -0.990703 -22.3206 12 15 10 0.77 - - - - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 52.3 Open pose
66 9.669763952688923 -1.13708 -32.2718 10 15 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 24.2 Open pose
T10 — T10 4 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
47 5.63705818383453 -0.829493 -23.7021 8 17 15 0.88 0.38 0.36 0.45 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 24.5 Open pose
48 6.035885945721796 -0.842187 -26.774 6 18 14 0.82 0.23 0.27 0.36 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 26.4 Open pose
49 6.938582329470661 -0.799403 -20.0055 4 15 13 0.76 0.23 0.27 0.27 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.2 Open pose
50 9.635762162642271 -0.958338 -28.4656 9 18 15 0.88 0.31 0.36 0.36 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.1 Open pose
T14 — T14 2 poses · report dockmulti_91311c650f2e_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
139 7.125791735293069 -0.880375 -23.1448 9 16 11 0.73 0.33 0.40 0.40 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 49.0 Open pose
140 7.0157439803166515 -0.707708 -22.2003 8 12 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.4 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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