FAIRMol

OSA_Lib_14

ID 542

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Clc1ccc([C@H]2C[C@@]3([NH+]4CCCC4)CCN(CCc4ccccc4)[C@@H]2[C@H](c2ccc(Cl)cc2)C3)cc1

Formula: C32H37Cl2N2+ | MW: 520.5680000000002

LogP: 6.389100000000008 | TPSA: 7.680000000000001

HBA/HBD: 1/1 | RotB: 6

InChIKey: OBOMXJSGFCCWHY-CBXFCWOESA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyrrolidine Clear highlight

Bio motif

H-bond acceptor N H-bond donor Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Tertiary amine Chlorine ×2

Ring system

Benzene ×3 Pyrrolidine Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.584770-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.018920-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR541-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620353-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK3.573548-
DOCK_PRIMARY_POSE_ID4025-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:THR54;A:VAL87-
DOCK_SCAFFOLDc1ccc(CCN2CCC3([NH+]4CCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-18.869600-
DOCK_SCORE_INTER-21.051700-
DOCK_SCORE_INTER_KCAL-5.028114-
DOCK_SCORE_INTER_NORM-0.584770-
DOCK_SCORE_INTRA2.182110-
DOCK_SCORE_INTRA_KCAL0.521188-
DOCK_SCORE_INTRA_NORM0.060614-
DOCK_SCORE_KCAL-4.506928-
DOCK_SCORE_NORM-0.524156-
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_FORMULAC32H37Cl2N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP6.389100-
DOCK_SOURCE_MW520.568000-
DOCK_SOURCE_NAMEOSA_Lib_14-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA7.680000-
DOCK_STRAIN_DELTA19.422860-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS519.23283096409Da
FORMULAC32H37Cl2N2+-
HBA1-
HBD1-
LOGP6.389100000000008-
MOL_WEIGHT520.5680000000002g/mol
QED_SCORE0.3959616387830426-
ROTATABLE_BONDS6-
TPSA7.680000000000001A^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 20
native pose available
 4.018919766779002 -18.8696 10 0.50 - Best pose
T03 — T03 20 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
707 4.018919766779002 -0.58477 -18.8696 0 11 10 0.50 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 19.4 Open pose
710 4.411062729751931 -0.74906 -21.9445 0 22 18 0.90 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes; moderate strain Δ 19.4 Open pose
716 6.562349564278564 -0.677987 -19.0214 1 19 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.5 Open pose
712 6.718072229773145 -0.747968 -24.9322 0 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 21.0 Open pose
706 6.766630857830311 -0.711649 -18.7494 0 22 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 24.8 Open pose
717 7.025217096901895 -0.624554 -18.034 0 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 21.7 Open pose
722 7.137149831332038 -0.665309 -22.9043 0 15 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 17.2 Open pose
720 7.2240206912878735 -0.723239 -21.5342 1 12 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.1 Open pose
705 7.580291643995115 -0.61206 -20.3839 1 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.9 Open pose
715 56.75751004151227 -0.743949 -23.4426 0 16 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
708 56.88502145992925 -0.700519 -21.4958 1 21 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
718 56.94821200157307 -0.592943 -17.7717 0 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
723 57.10697016806896 -0.751453 -23.4626 1 16 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
721 57.264277097037585 -0.582551 -15.9036 0 16 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
713 57.30040430681296 -0.654921 -19.2781 1 17 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
709 57.77094401733217 -0.587935 -18.6776 0 13 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
724 58.221916145914825 -0.590507 -16.6296 1 12 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
719 58.253308629916944 -0.608572 -13.0448 0 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
714 58.95969925382864 -0.649858 -16.4597 1 20 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
711 59.41710694625181 -0.686926 -19.4394 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 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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