FAIRMol

OSA_Lib_252

ID 192

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

SMILES: c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)C[C@@H](c4ccccc4)[C@@H]2CN(CCN2CCc4ccccc4C2)C3)cc1

Formula: C35H44N3+ | MW: 506.7580000000003

LogP: 4.755400000000004 | TPSA: 10.920000000000002

HBA/HBD: 2/1 | RotB: 6

InChIKey: SJXKDMDNNAKOSO-WIRXBNJBSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond donor Gatekeeper aromatic ×3 β-Turn mimetic P-gp efflux flag ×2

Functional group

Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.654429-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.581875-
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:GLU311-
DOCK_IFP::A:GLY211-
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:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.625371-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.738952-
DOCK_PRIMARY_POSE_ID1660-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(CCN2CCc4ccccc4C2)C3)cc1-
DOCK_SCORE-26.653100-
DOCK_SCORE_INTER-24.868300-
DOCK_SCORE_INTER_KCAL-5.939694-
DOCK_SCORE_INTER_NORM-0.654429-
DOCK_SCORE_INTRA-1.784830-
DOCK_SCORE_INTRA_KCAL-0.426300-
DOCK_SCORE_INTRA_NORM-0.046969-
DOCK_SCORE_KCAL-6.365986-
DOCK_SCORE_NORM-0.701398-
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_FORMULAC35H44N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP4.755400-
DOCK_SOURCE_MW506.758000-
DOCK_SOURCE_NAMEOSA_Lib_252-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_TPSA10.920000-
DOCK_STRAIN_DELTA26.048712-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS506.35297482808994Da
FORMULAC35H44N3+-
HBA2-
HBD1-
LOGP4.755400000000004-
MOL_WEIGHT506.7580000000003g/mol
QED_SCORE0.5172235158221157-
ROTATABLE_BONDS6-
TPSA10.920000000000002A^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
 4.581874957349962 -26.6531 18 0.86 - 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
1660 4.581874957349962 -0.654429 -26.6531 1 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 26.0 Open pose
1649 4.947857725008669 -0.600202 -20.7314 0 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 20.1 Open pose
1654 5.559117571060745 -0.690944 -27.5568 0 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 33.1 Open pose
1658 5.668215743673403 -0.69943 -29.8314 1 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 34.6 Open pose
1650 6.32568554278218 -0.694857 -25.5684 0 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 37.5 Open pose
1659 7.392370910380457 -0.598922 -21.3438 0 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.0 Open pose
1651 56.13106183641167 -0.628706 -22.7272 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1656 56.4621287027082 -0.607708 -22.5309 1 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1653 56.85630595932812 -0.64491 -24.0007 0 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1657 57.194230719740204 -0.589975 -19.1855 0 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1652 57.364604332219 -0.61326 -21.8215 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1655 58.72656761208952 -0.617795 -19.7101 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 14 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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