FAIRMol

OSA_Lib_199

ID 279

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: O=C(/C=C/c1ccccc1)O[C@@H]1C[C@]2([NH+]3CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C34H38NO2+ | MW: 492.6830000000004

LogP: 5.800500000000007 | TPSA: 30.740000000000002

HBA/HBD: 2/1 | RotB: 6

InChIKey: WASNBIZAEJVKCE-JSLLRIMVSA-O

Recognized patterns

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

Bio motif

Michael acceptor Chalcone H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×3 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Ester Enone Ether Alkene

Ring system

Benzene ×3 Piperidine Cyclohexane ×3 Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.717172-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK1.823468-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.731767-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.783477-
DOCK_PRIMARY_POSE_ID221-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-15.603000-
DOCK_SCORE_INTER-26.535400-
DOCK_SCORE_INTER_KCAL-6.337874-
DOCK_SCORE_INTER_NORM-0.717172-
DOCK_SCORE_INTRA10.932300-
DOCK_SCORE_INTRA_KCAL2.611136-
DOCK_SCORE_INTRA_NORM0.295469-
DOCK_SCORE_KCAL-3.726714-
DOCK_SCORE_NORM-0.421704-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC34H38NO2+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP5.800500-
DOCK_SOURCE_MW492.683000-
DOCK_SOURCE_NAMEOSA_Lib_199-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA30.740000-
DOCK_STRAIN_DELTA29.573856-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
EXACT_MASS492.28970587608995Da
FORMULAC34H38NO2+-
HBA2-
HBD1-
LOGP5.800500000000007-
MOL_WEIGHT492.6830000000004g/mol
QED_SCORE0.34824290838217914-
ROTATABLE_BONDS6-
TPSA30.740000000000002A^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
T01 T01 selection_import_t01 1
native pose available
 1.8234681129767922 -15.603 17 0.81 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
221 1.8234681129767922 -0.717172 -15.603 1 22 17 0.81 0.00 0.00 0.00 - no geometry warning; 19 clashes; 3 protein contact clashes; moderate strain Δ 29.6 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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