Ligand profile

ZINC5178646

Virtual-screening candidate from ZINC.

Bound to: KP13_05467 — Diaminobutyrate--2-oxoglutarate aminotransferase

Via homolog UniProt P42588 Formula C₁₄H₃₂N₂

Tanimoto 0.88

Mol. weight 228.42 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC5178646
UniProt (similar protein): P42588
Tanimoto: 0.875
Target protein: KP13_05467

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.42 Da

LogP (Crippen) 3.59

H-bond donors 2

H-bond acceptors 2

TPSA 52.04 Å²

Rotatable bonds 13

Aromatic rings 0 / 0

Heavy atoms 16

Fraction sp³ C 1.00

Formula C₁₄H₃₂N₂

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 52.0
−1 ≤ LogP ≤ 5 3.59

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 228.4
LogP ≤ 5 3.59
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 2

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 52.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NCCCCCCCCCCCCCCN

InChI

InChI=1S/C14H32N2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-16H2

InChIKey

MSVPBWBOFXVAJF-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: PUT
Homolog: P42588

External resources

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

ZINC ZINC15 ZINC5178646 →
ZINC ZINC20 ZINC5178646 →
UniProt UniProt P42588 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC5178646”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05467.

PDB 8

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

Ligand PDB entry

ZINC 34

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

Compound Similarity (Tanimoto)