FAIRMol

OSA_Lib_179

ID 2672

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

SMILES: CN1CCN([C@@]23CC[N@@H+](CCC[NH+]4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2 | MW: 488.76400000000024

LogP: 2.0600000000000045 | TPSA: 15.360000000000001

HBA/HBD: 2/2 | RotB: 7

InChIKey: XDNMXFOPOWWVEK-CBXFCWOESA-P

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.571428-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.870059-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613981-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK4.071752-
DOCK_PRIMARY_POSE_ID32460-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCNCC4)CC[NH+](CCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-16.408200-
DOCK_SCORE_INTER-20.571400-
DOCK_SCORE_INTER_KCAL-4.913397-
DOCK_SCORE_INTER_NORM-0.571428-
DOCK_SCORE_INTRA4.163270-
DOCK_SCORE_INTRA_KCAL0.994380-
DOCK_SCORE_INTRA_NORM0.115646-
DOCK_SCORE_KCAL-3.919033-
DOCK_SCORE_NORM-0.455782-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC32H48N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.060000-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_NAMEOSA_Lib_179-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA15.360000-
DOCK_STRAIN_DELTA25.305102-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS488.38680037617996Da
FORMULAC32H48N4+2-
HBA2-
HBD2-
LOGP2.0600000000000045-
MOL_WEIGHT488.76400000000024g/mol
QED_SCORE0.6204729849855316-
ROTATABLE_BONDS7-
TPSA15.360000000000001A^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
T15 T15 dockmulti_91311c650f2e_T15 20
native pose available
 4.870058568011608 -16.4082 10 0.77 - Best pose
T15 — T15 20 poses · report dockmulti_91311c650f2e_T15
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
1618 4.870058568011608 -0.571428 -16.4082 1 16 10 0.77 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 25.3 Open pose
1623 4.875579198909566 -0.555062 -15.3051 1 18 11 0.85 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 24.7 Open pose
1619 5.120121519233443 -0.665151 -23.6417 2 16 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 34.0 Open pose
1613 5.837742622153836 -0.535983 -17.0198 1 14 7 0.54 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 29.5 Open pose
1624 5.977696923342279 -0.594291 -18.3874 1 17 10 0.77 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 27.4 Open pose
1625 6.115483753584157 -0.689311 -20.9906 3 16 9 0.69 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 24.7 Open pose
1609 6.463217194469094 -0.652144 -21.3363 0 18 10 0.77 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 36.0 Open pose
1611 7.063189036506629 -0.53411 -19.4582 2 17 11 0.85 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 44.9 Open pose
1626 7.707164417248478 -0.619015 -17.8636 2 16 9 0.69 - - - - no geometry warning; 17 clashes; 12 protein contact clashes; high strain Δ 34.1 Open pose
1622 54.233043909574675 -0.511877 -17.9594 1 15 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
1621 54.25644656225094 -0.507805 -14.0842 2 14 10 0.77 - - - - no geometry warning; 14 clashes; 6 protein contact clashes Open pose
1616 55.04105980949093 -0.562189 -15.4326 1 18 12 0.92 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
1608 55.13961046007592 -0.620298 -19.1853 3 14 7 0.54 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1614 55.25622293420309 -0.529637 -16.9588 1 17 11 0.85 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1620 55.74250782593568 -0.544862 -15.5811 0 15 9 0.69 - - - - no geometry warning; 16 clashes; 10 protein contact clashes Open pose
1610 56.217975514154936 -0.669184 -20.593 3 16 9 0.69 - - - - no geometry warning; 16 clashes; 12 protein contact clashes Open pose
1612 55.65964388570785 -0.639511 -18.8662 2 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1617 56.30724954636683 -0.66259 -19.7569 2 18 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1615 56.36728419392959 -0.538026 -19.5999 1 15 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1627 58.15464011615413 -0.503522 -17.4132 2 18 12 0.92 - - - - yes excluded; geometry warning; 14 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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