FAIRMol

OSA_Lib_229

ID 650

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: C[NH+]1CCN(CC[N@@H+]2CC[C@@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H49N4+3 | MW: 489.77200000000016

LogP: 0.6429000000000058 | TPSA: 16.560000000000002

HBA/HBD: 1/3 | RotB: 6

InChIKey: VALDCGCKOXHEMM-MHMZCNEJSA-Q

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 ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane Pipecolinyl ring Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.720103-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.545686-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
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:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614403-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.705233-
DOCK_PRIMARY_POSE_ID4945-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER44;A:SER86;A:THR180;A:TRP47;A:TYR162;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH+](CCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.175300-
DOCK_SCORE_INTER-25.923700-
DOCK_SCORE_INTER_KCAL-6.191772-
DOCK_SCORE_INTER_NORM-0.720103-
DOCK_SCORE_INTRA2.748440-
DOCK_SCORE_INTRA_KCAL0.656454-
DOCK_SCORE_INTRA_NORM0.076345-
DOCK_SCORE_KCAL-5.535328-
DOCK_SCORE_NORM-0.643758-
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_FORMULAC32H49N4+3-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP0.642900-
DOCK_SOURCE_MW489.772000-
DOCK_SOURCE_NAMEOSA_Lib_229-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA16.560000-
DOCK_STRAIN_DELTA42.674210-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS489.39407682827004Da
FORMULAC32H49N4+3-
HBA1-
HBD3-
LOGP0.6429000000000058-
MOL_WEIGHT489.77200000000016g/mol
QED_SCORE0.5430468707485901-
ROTATABLE_BONDS6-
TPSA16.560000000000002A^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 8
native pose available
 5.5456855618239045 -23.1753 15 0.75 - Best pose
T03 — T03 8 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
1627 5.5456855618239045 -0.720103 -23.1753 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 42.7 Open pose
1626 6.481406439923347 -0.66124 -20.8635 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 34.5 Open pose
1623 6.662056365903074 -0.65049 -19.5479 2 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 25.5 Open pose
1628 55.661008151049266 -0.721915 -22.2303 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1624 56.71276612416872 -0.64891 -16.069 3 20 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1622 57.12268879465689 -0.558822 -17.0932 2 20 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1621 57.60485410828319 -0.656616 -14.8093 2 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1625 59.034677092219404 -0.63776 -20.392 2 16 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.