FAIRMol

OSA_Lib_11

ID 161

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: c1ccc(CC[N@H+]2CC[C@@]3(N4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H39N2+ | MW: 451.678

LogP: 5.0823000000000045 | TPSA: 7.680000000000001

HBA/HBD: 1/1 | RotB: 6

InChIKey: IICFZHYLKLBMKX-MHMZCNEJSA-O

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine

Ring system

Benzene ×3 Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.623854-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.329557-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
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:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620166-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.706739-
DOCK_PRIMARY_POSE_ID848-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDc1ccc(CC[NH+]2CCC3(N4CCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.075500-
DOCK_SCORE_INTER-21.211000-
DOCK_SCORE_INTER_KCAL-5.066163-
DOCK_SCORE_INTER_NORM-0.623854-
DOCK_SCORE_INTRA0.135566-
DOCK_SCORE_INTRA_KCAL0.032379-
DOCK_SCORE_INTRA_NORM0.003987-
DOCK_SCORE_KCAL-5.033799-
DOCK_SCORE_NORM-0.619867-
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_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC32H39N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP5.082300-
DOCK_SOURCE_MW451.678000-
DOCK_SOURCE_NAMEOSA_Lib_11-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA7.680000-
DOCK_STRAIN_DELTA22.380297-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS451.31077566809Da
FORMULAC32H39N2+-
HBA1-
HBD1-
LOGP5.0823000000000045-
MOL_WEIGHT451.678g/mol
QED_SCORE0.5490111996082199-
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
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 4.3295572903854245 -21.0755 17 0.81 - Best pose
T02 — T02 12 poses · report dockmulti_91311c650f2e_T02
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
848 4.3295572903854245 -0.623854 -21.0755 0 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 22.4 Open pose
840 4.366935866474199 -0.735703 -21.5389 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 21.5 Open pose
837 4.492742796357514 -0.594266 -18.2124 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 19.4 Open pose
838 4.897286338416341 -0.656979 -18.4455 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 24.8 Open pose
845 5.103350487189659 -0.575299 -16.9651 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 21.0 Open pose
847 6.4390275753879695 -0.688175 -22.5577 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.2 Open pose
843 56.2029369722804 -0.644104 -18.0639 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
844 56.21432673151975 -0.636431 -20.2472 0 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
839 57.80367853188009 -0.631915 -18.6438 0 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
846 57.89728760767262 -0.624734 -18.0002 0 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
842 57.92328572600567 -0.771651 -27.7765 0 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
841 58.88401008689944 -0.639912 -20.2647 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 3 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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