Ligand profile

ZINC2571901

Virtual-screening candidate from ZINC.

Bound to: KP13_05529 — N-Acetyltransferase domain-containing protein

Via homolog UniProt A0A5P8YIA2 Formula C₁₀H₂₀O₄

Tanimoto 0.61

Mol. weight 204.27 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC2571901
UniProt (similar protein): A0A5P8YIA2
Tanimoto: 0.611
Target protein: KP13_05529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.27 Da

LogP (Crippen) 0.87

H-bond donors 0

H-bond acceptors 4

TPSA 36.92 Å²

Rotatable bonds 11

Aromatic rings 0 / 0

Heavy atoms 14

Fraction sp³ C 0.80

Formula C₁₀H₂₀O₄

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 36.9
−1 ≤ LogP ≤ 5 0.87

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 204.3
LogP ≤ 5 0.87
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 36.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C=CCOCCOCCOCCOC

InChI

InChI=1S/C10H20O4/c1-3-4-12-7-8-14-10-9-13-6-5-11-2/h3H,1,4-10H2,2H3

InChIKey

QOQTULDKYFWBLQ-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: PG5
Homolog: A0A5P8YIA2

External resources

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

ZINC ZINC15 ZINC2571901 →
ZINC ZINC20 ZINC2571901 →
UniProt UniProt A0A5P8YIA2 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC2571901”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05529.

PDB 8

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)