Ligand profile

ZINC33358855

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A5P8YIA2 Formula C₉H₂₁NO₄

Tanimoto 0.69

Mol. weight 207.27 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC33358855
UniProt (similar protein): A0A5P8YIA2
Tanimoto: 0.688
Target protein: KP13_05529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.27 Da

LogP (Crippen) -0.36

H-bond donors 1

H-bond acceptors 5

TPSA 62.94 Å²

Rotatable bonds 11

Aromatic rings 0 / 0

Heavy atoms 14

Fraction sp³ C 1.00

Formula C₉H₂₁NO₄

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 62.9
−1 ≤ LogP ≤ 5 -0.36

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 207.3
LogP ≤ 5 -0.36
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 62.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCCOCCOCCOCCN

InChI

InChI=1S/C9H21NO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-10H2,1H3

InChIKey

DQTQYVYXIOQYGN-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 ZINC33358855 →
ZINC ZINC20 ZINC33358855 →
UniProt UniProt A0A5P8YIA2 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC33358855”) →

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)