Ligand profile

ZINC1518851

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₁₃H₁₇NO

Tanimoto 0.71

Mol. weight 203.28 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1518851
UniProt (similar protein): P0A6I6
Tanimoto: 0.710
Target protein: VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.28 Da

LogP (Crippen) 3.47

H-bond donors 1

H-bond acceptors 1

TPSA 25.02 Å²

Rotatable bonds 1

Aromatic rings 2 / 2

Heavy atoms 15

Fraction sp³ C 0.38

Formula C₁₃H₁₇NO

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 25.0
−1 ≤ LogP ≤ 5 3.47

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 203.3
LogP ≤ 5 3.47
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 1

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 25.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc2[nH]c(C(C)(C)C)cc2c1

InChI

InChI=1S/C13H17NO/c1-13(2,3)12-8-9-7-10(15-4)5-6-11(9)14-12/h5-8,14H,1-4H3

InChIKey

KAPVGGRTOZBSHR-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: CWJ
Homolog: P0A6I6

External resources

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

ZINC ZINC15 ZINC1518851 →
ZINC ZINC20 ZINC1518851 →
UniProt UniProt P0A6I6 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1518851”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3495.

PDB 22

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)