Ligand profile

ZINC1685531

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P42588 Formula C₁₂H₂₈N₂

Tanimoto 0.88

Mol. weight 200.37 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1685531
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 200.37 Da

LogP (Crippen) 2.80

H-bond donors 2

H-bond acceptors 2

TPSA 52.04 Å²

Rotatable bonds 11

Aromatic rings 0 / 0

Heavy atoms 14

Fraction sp³ C 1.00

Formula C₁₂H₂₈N₂

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 2.80

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 200.4
LogP ≤ 5 2.80
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 2

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 52.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NCCCCCCCCCCCCN

InChI

InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2

InChIKey

QFTYSVGGYOXFRQ-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 ZINC1685531 →
ZINC ZINC20 ZINC1685531 →
UniProt UniProt P42588 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1685531”) →

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)