FAIRMol

OSA_Lib_242

ID 200

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

SMILES: c1ccc([C@H]2C[C@]3([NH+]4CCCC4)CCN(CCC[NH+]4CCCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C32H47N3+2 | MW: 473.74900000000025

LogP: 3.2985000000000033 | TPSA: 12.120000000000001

HBA/HBD: 1/2 | RotB: 7

InChIKey: ADISQAGQYMCTMK-MHMZCNEJSA-P

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperidine Pyrrolidine Cyclohexane Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.723879-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.652480-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
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_OVERLAP0.614575-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK3.739318-
DOCK_PRIMARY_POSE_ID1583-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;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(C2CC3([NH+]4CCCC4)CCN(CCC[NH+]4CCCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-22.220200-
DOCK_SCORE_INTER-25.335800-
DOCK_SCORE_INTER_KCAL-6.051354-
DOCK_SCORE_INTER_NORM-0.723879-
DOCK_SCORE_INTRA3.115520-
DOCK_SCORE_INTRA_KCAL0.744129-
DOCK_SCORE_INTRA_NORM0.089015-
DOCK_SCORE_KCAL-5.307206-
DOCK_SCORE_NORM-0.634864-
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_FORMULAC32H47N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.298500-
DOCK_SOURCE_MW473.749000-
DOCK_SOURCE_NAMEOSA_Lib_242-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA12.120000-
DOCK_STRAIN_DELTA27.219367-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS473.37590134418Da
FORMULAC32H47N3+2-
HBA1-
HBD2-
LOGP3.2985000000000033-
MOL_WEIGHT473.74900000000025g/mol
QED_SCORE0.6289407761760787-
ROTATABLE_BONDS7-
TPSA12.120000000000001A^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 20
native pose available
 4.652480142364218 -22.2202 17 0.81 - Best pose
T02 — T02 20 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
1583 4.652480142364218 -0.723879 -22.2202 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 27.2 Open pose
1600 5.064609011858711 -0.527316 -18.2132 0 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 21.4 Open pose
1591 5.326268295171632 -0.69471 -17.1452 1 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 33.3 Open pose
1582 5.901968550677726 -0.592125 -19.9422 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 22.3 Open pose
1597 6.1431055807994 -0.691975 -20.9273 1 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 32.7 Open pose
1599 6.148446645109151 -0.696639 -17.4995 0 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 38.2 Open pose
1598 55.954968420888505 -0.586578 -17.594 1 18 18 0.86 0.20 0.20 0.20 - no geometry warning; 15 clashes; 11 protein contact clashes Open pose
1581 5.911073294788759 -0.64724 -22.1111 0 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 23.4 Open pose
1587 5.992402294649293 -0.658839 -21.4244 0 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.3 Open pose
1585 6.716726397097062 -0.635034 -20.384 0 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1593 54.526665248066024 -0.623278 -20.0519 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1584 55.665853419372574 -0.552531 -16.3305 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1589 55.835102854407786 -0.683426 -20.0466 1 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1588 56.268312996893876 -0.711066 -20.4375 2 21 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1592 56.3234929371404 -0.539517 -17.2413 0 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1586 56.78329967282672 -0.588592 -17.8147 0 17 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1595 56.801289435087874 -0.576772 -15.758 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1596 57.42341609519612 -0.606474 -18.2992 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1590 58.292097652642994 -0.64229 -15.9353 1 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1594 58.35043603558334 -0.607904 -14.9576 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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