FAIRMol

OHD_TC1_12

ID 714

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(O)C[C@H](c3ccc(Br)cc3)C=C2N1

Formula: C30H27BrN2O3 | MW: 543.4610000000002

LogP: 6.474300000000006 | TPSA: 71.45

HBA/HBD: 5/2 | RotB: 6

InChIKey: XGHSEKSJVSSGIH-LXFBAYGMSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Aza-Michael acceptor ×2 H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Ester Secondary amine Bromine Enone Ether Alkene ×3 Enol ether Dienophile

Ring system

Benzene ×2 Pyridine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.580360-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK6.939488-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.652824-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK6.478990-
DOCK_PRIMARY_POSE_ID3693-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDO=C(OCCc1ccccc1)C1=CNC2=CC(c3ccccc3)CC=C2C1c1ccncc1-
DOCK_SCORE-16.061500-
DOCK_SCORE_INTER-20.893000-
DOCK_SCORE_INTER_KCAL-4.990209-
DOCK_SCORE_INTER_NORM-0.580360-
DOCK_SCORE_INTRA4.831520-
DOCK_SCORE_INTRA_KCAL1.153989-
DOCK_SCORE_INTRA_NORM0.134209-
DOCK_SCORE_KCAL-3.836225-
DOCK_SCORE_NORM-0.446152-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC30H27BrN2O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP6.474300-
DOCK_SOURCE_MW543.461000-
DOCK_SOURCE_NAMEOHD_TC1_12-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA71.450000-
DOCK_STRAIN_DELTA19.674961-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS542.120504824Da
FORMULAC30H27BrN2O3-
HBA5-
HBD2-
LOGP6.474300000000006-
MOL_WEIGHT543.4610000000002g/mol
QED_SCORE0.3488045141581652-
ROTATABLE_BONDS6-
TPSA71.45A^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
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 6.93948781483806 -16.0615 16 0.80 - Best 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
375 6.93948781483806 -0.58036 -16.0615 0 16 16 0.80 0.00 0.00 0.00 - no geometry warning; 21 clashes; 9 protein contact clashes; moderate strain Δ 19.7 Open pose
371 7.283716940964456 -0.614481 -17.7215 2 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 27.8 Open pose
377 8.076543188185347 -0.605443 -20.2495 1 14 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 15.2 Open pose
372 9.467460811880333 -0.615792 -14.4972 3 13 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 31.5 Open pose
376 9.903613925075705 -0.731132 -19.17 4 12 9 0.45 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 26.2 Open pose
374 11.418116745723768 -0.689895 -13.5326 0 17 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 3 protein clashes; high strain Δ 27.9 Open pose
378 59.78628565500379 -0.659594 -21.6084 0 17 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
373 62.5587704256226 -0.540033 -11.7459 1 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 18 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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