FAIRMol

OHD_TB2021_72

ID 751

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: Cc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1

Formula: C33H32FN3O5S | MW: 601.7000000000002

LogP: 5.068420000000005 | TPSA: 114.46

HBA/HBD: 6/2 | RotB: 13

InChIKey: AJWBACCMXSVURC-BVSOYRPZSA-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

Peptide backbone Vinyl sulfone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×2 Fluorine Alkene

Ring system

Benzene ×3 Pyridine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.547189-
DOCK_BASE_INTER_RANK-0.445838-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK10.773279-
DOCK_FINAL_RANK5.387500-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.654546-
DOCK_MAX_CLASH_OVERLAP0.654657-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK9.008116-
DOCK_PRE_RANK5.000957-
DOCK_PRIMARY_POSE_ID3605-
DOCK_PRIMARY_POSE_ID31025-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER44;A:SER86;A:THR83;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1-
DOCK_SCAFFOLDO=C(NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1-
DOCK_SCORE-19.500500-
DOCK_SCORE-21.940200-
DOCK_SCORE_INTER-23.529100-
DOCK_SCORE_INTER-19.171000-
DOCK_SCORE_INTER_KCAL-5.619831-
DOCK_SCORE_INTER_KCAL-4.578917-
DOCK_SCORE_INTER_NORM-0.547189-
DOCK_SCORE_INTER_NORM-0.445838-
DOCK_SCORE_INTRA4.028680-
DOCK_SCORE_INTRA-2.769120-
DOCK_SCORE_INTRA_KCAL0.962234-
DOCK_SCORE_INTRA_KCAL-0.661393-
DOCK_SCORE_INTRA_NORM0.093690-
DOCK_SCORE_INTRA_NORM-0.064398-
DOCK_SCORE_KCAL-4.657616-
DOCK_SCORE_KCAL-5.240329-
DOCK_SCORE_NORM-0.453499-
DOCK_SCORE_NORM-0.510236-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC33H32FN3O5S-
DOCK_SOURCE_FORMULAC33H32FN3O5S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_LOGP5.068420-
DOCK_SOURCE_LOGP5.068420-
DOCK_SOURCE_MW601.700000-
DOCK_SOURCE_MW601.700000-
DOCK_SOURCE_NAMEOHD_TB2021_72-
DOCK_SOURCE_NAMEOHD_TB2021_72-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA114.460000-
DOCK_SOURCE_TPSA114.460000-
DOCK_STRAIN_DELTA41.419386-
DOCK_STRAIN_DELTA18.442386-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
EXACT_MASS601.2046703439999Da
FORMULAC33H32FN3O5S-
HBA6-
HBD2-
LOGP5.068420000000005-
MOL_WEIGHT601.7000000000002g/mol
QED_SCORE0.20701963392587416-
ROTATABLE_BONDS13-
TPSA114.46A^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
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 5.387499765091102 -21.9402 13 1.00 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 10.773278844478433 -19.5005 12 0.60 - Best pose
T15 — T15 8 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
183 5.387499765091102 -0.445838 -21.9402 1 18 13 1.00 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; moderate strain Δ 18.4 Open pose
177 6.419617103379667 -0.428919 -16.8141 3 17 13 1.00 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 23.0 Open pose
179 6.857077245144877 -0.491315 -18.6128 3 20 10 0.77 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 35.3 Open pose
180 57.434866999748294 -0.422485 -17.9876 2 18 13 1.00 - - - - no geometry warning; 18 clashes; 14 protein contact clashes Open pose
178 57.902131558057945 -0.467181 -15.7119 6 19 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
182 58.41845885231413 -0.338607 -13.9156 3 17 9 0.69 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
176 58.905503850093744 -0.511703 -18.8363 2 18 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
181 59.27256112388008 -0.480704 -15.1847 1 17 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T03 — T03 8 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
287 10.773278844478433 -0.547189 -19.5005 4 16 12 0.60 0.29 0.20 0.20 - no geometry warning; 21 clashes; 18 protein contact clashes; high strain Δ 41.4 Open pose
285 10.220014194693826 -0.485907 -16.9188 2 14 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 36.8 Open pose
284 10.262117288182628 -0.697159 -27.8016 3 18 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 30.6 Open pose
280 59.500333992523814 -0.449625 -18.6246 2 19 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
283 59.715657803823824 -0.621342 -24.9099 3 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
281 60.75977422122872 -0.494045 -16.7876 2 17 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
282 61.8704921917718 -0.53851 -23.2696 2 19 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
286 63.8619445221105 -0.583095 -14.2429 2 19 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

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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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