FAIRMol

OSA_Lib_67

ID 480

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

SMILES: Clc1ccc([C@H]2C[C@]3(N4CCCC4)CC[NH2+][C@H]2[C@@H](c2ccc(Cl)c(Cl)c2)C3)cc1Cl

Formula: C24H27Cl4N2+ | MW: 485.30600000000015

LogP: 6.131700000000005 | TPSA: 19.85

HBA/HBD: 1/1 | RotB: 3

InChIKey: OEHORYKXLYYSMM-MCJPXMOYSA-O

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

Proline-like ring H-bond acceptor N H-bond donor Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine Chlorine ×4

Ring system

Benzene ×2 Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.799206-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK3.076507-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ASP521-
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:SER441-
DOCK_IFP::A:SER861-
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_OVERLAP0.616432-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.894277-
DOCK_PRIMARY_POSE_ID4251-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.900600-
DOCK_SCORE_INTER-23.976200-
DOCK_SCORE_INTER_KCAL-5.726619-
DOCK_SCORE_INTER_NORM-0.799206-
DOCK_SCORE_INTRA0.075617-
DOCK_SCORE_INTRA_KCAL0.018061-
DOCK_SCORE_INTRA_NORM0.002521-
DOCK_SCORE_KCAL-5.708563-
DOCK_SCORE_NORM-0.796685-
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_FORMULAC24H27Cl4N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP6.131700-
DOCK_SOURCE_MW485.306000-
DOCK_SOURCE_NAMEOSA_Lib_67-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA19.850000-
DOCK_STRAIN_DELTA15.037175-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS483.09228600409Da
FORMULAC24H27Cl4N2+-
HBA1-
HBD1-
LOGP6.131700000000005-
MOL_WEIGHT485.30600000000015g/mol
QED_SCORE0.5546877109545109-
ROTATABLE_BONDS3-
TPSA19.85A^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
 3.0765070367367295 -23.9006 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
933 3.0765070367367295 -0.799206 -23.9006 0 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.0 Open pose
929 3.090334057333403 -0.78754 -24.4044 0 19 17 0.85 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.6 Open pose
932 3.775778404166513 -0.843147 -25.4894 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 14.8 Open pose
930 3.9479711206017205 -0.744733 -22.7529 0 18 17 0.85 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 15.2 Open pose
936 4.448178412177869 -0.845676 -24.4475 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 17.7 Open pose
935 6.427727783700032 -0.772625 -21.4804 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.1 Open pose
931 55.320384820901786 -0.730819 -20.9108 0 15 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
934 56.45387204003376 -0.764542 -21.9532 2 13 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash 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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