Ligand profile

ZINC1608718

Virtual-screening candidate from ZINC.

Bound to: VK055_2161 — cytochrome o ubiquinol oxidase, subunit I

Via homolog UniProt P0ABI8 Formula C₁₃H₂₆O₂

Tanimoto 0.87

Mol. weight 214.35 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1608718
UniProt (similar protein): P0ABI8
Tanimoto: 0.870
Target protein: VK055_2161

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.35 Da

LogP (Crippen) 4.08

H-bond donors 0

H-bond acceptors 2

TPSA 26.30 Å²

Rotatable bonds 10

Aromatic rings 0 / 0

Heavy atoms 15

Fraction sp³ C 0.92

Formula C₁₃H₂₆O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 26.3
−1 ≤ LogP ≤ 5 4.08

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 214.3
LogP ≤ 5 4.08
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 26.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCC(=O)OCCCCC

InChI

InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

InChIKey

GJWGZSBNFSBUPX-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ sequence
Query: U9V
Homolog: P0ABI8

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC1608718 →
ZINC ZINC20 ZINC1608718 →
UniProt UniProt P0ABI8 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1608718”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2161.

PDB 33

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)