FAIRMol

OSA_Lib_239

ID 529

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: C[NH+](C)[C@]12C[C@@H]([NH2+]CN3CCCC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H39N3+2 | MW: 405.6300000000001

LogP: 2.2363000000000017 | TPSA: 24.290000000000003

HBA/HBD: 1/2 | RotB: 6

InChIKey: BUPIVROIGNEUGH-ZEEZOPKCSA-P

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 ×2 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.858111-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK3.821110-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
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:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736656-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.063450-
DOCK_PRIMARY_POSE_ID4997-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3CC([NH2+]CN4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-25.753800-
DOCK_SCORE_INTER-25.743300-
DOCK_SCORE_INTER_KCAL-6.148684-
DOCK_SCORE_INTER_NORM-0.858111-
DOCK_SCORE_INTRA-0.010500-
DOCK_SCORE_INTRA_KCAL-0.002508-
DOCK_SCORE_INTRA_NORM-0.000350-
DOCK_SCORE_KCAL-6.151192-
DOCK_SCORE_NORM-0.858461-
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_FORMULAC27H39N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP2.236300-
DOCK_SOURCE_MW405.630000-
DOCK_SOURCE_NAMEOSA_Lib_239-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA24.290000-
DOCK_STRAIN_DELTA24.627670-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS405.31330108818Da
FORMULAC27H39N3+2-
HBA1-
HBD2-
LOGP2.2363000000000017-
MOL_WEIGHT405.6300000000001g/mol
QED_SCORE0.7568559847837482-
ROTATABLE_BONDS6-
TPSA24.290000000000003A^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 16
native pose available
 3.8211097807997416 -25.7538 18 0.90 - Best pose
T03 — T03 16 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
1679 3.8211097807997416 -0.858111 -25.7538 0 21 18 0.90 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 24.6 Open pose
1682 3.84020984989632 -0.710977 -20.9194 0 16 16 0.80 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 20.4 Open pose
1674 3.934725849205876 -0.721152 -21.6615 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 19.5 Open pose
1681 4.300761839522966 -0.688906 -20.3079 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 32.3 Open pose
1678 4.337918151361544 -0.681481 -18.9776 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 26.1 Open pose
1683 4.410761028776333 -0.647598 -20.1427 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 32.0 Open pose
1688 53.53925770848332 -0.702991 -18.1506 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
1673 53.59461909940166 -0.631063 -16.4089 0 17 17 0.85 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes Open pose
1680 54.250888920292375 -0.703922 -19.1243 1 18 17 0.85 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
1675 54.557920964248666 -0.664692 -19.5125 0 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
1687 54.68616997773502 -0.844469 -24.5454 1 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
1676 54.87589185365573 -0.68266 -19.8441 0 15 11 0.55 0.00 0.00 0.00 - no geometry warning; 13 clashes; 9 protein contact clashes Open pose
1684 54.9344767219574 -0.699194 -21.0605 0 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 13 clashes; 9 protein contact clashes Open pose
1685 55.24792418956906 -0.719354 -17.7936 1 19 16 0.80 0.14 0.20 0.20 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1686 55.796250310983375 -0.81184 -20.8051 1 18 15 0.75 0.14 0.20 0.20 - no geometry warning; 15 clashes; 11 protein contact clashes Open pose
1677 54.90345637625511 -0.726472 -19.0427 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 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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⚗ AI Structural Analysis

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