Ligand profile

ZINC100302690

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0ABI8 Formula C₁₅H₃₀O₃

Tanimoto 0.88

Mol. weight 258.40 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC100302690
UniProt (similar protein): P0ABI8
Tanimoto: 0.875
Target protein: VK055_2161

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.40 Da

LogP (Crippen) 4.10

H-bond donors 0

H-bond acceptors 3

TPSA 35.53 Å²

Rotatable bonds 13

Aromatic rings 0 / 0

Heavy atoms 18

Fraction sp³ C 0.93

Formula C₁₅H₃₀O₃

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 35.5
−1 ≤ LogP ≤ 5 4.10

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 258.4
LogP ≤ 5 4.10
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 35.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCCC(=O)OCCOC

InChI

InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(16)18-14-13-17-2/h3-14H2,1-2H3

InChIKey

IPVODXIAEDUZIY-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 ZINC100302690 →
ZINC ZINC20 ZINC100302690 →
UniProt UniProt P0ABI8 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC100302690”) →

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)