Ligand profile

ZINC12597119

Virtual-screening candidate from ZINC.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₂₁H₂₈N₂O₅

Tanimoto 1.00

Mol. weight 388.46 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC12597119
UniProt (similar protein): P9WQ81
Tanimoto: 1.000
Target protein: VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.46 Da

LogP (Crippen) 2.24

H-bond donors 0

H-bond acceptors 5

TPSA 76.15 Å²

Rotatable bonds 7

Aromatic rings 1 / 3

Heavy atoms 28

Fraction sp³ C 0.57

Formula C₂₁H₂₈N₂O₅

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 76.2
−1 ≤ LogP ≤ 5 2.24

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 388.5
LogP ≤ 5 2.24
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 76.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1

InChI

InChI=1S/C21H28N2O5/c1-2-27-19(25)21(9-8-17-6-4-3-5-7-17)10-12-22(13-11-21)18(24)16-23-14-15-28-20(23)26/h3-7H,2,8-16H2,1H3

InChIKey

FJMUIFHEQHJUQY-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: CHEMBL1465484
Homolog: P9WQ81

External resources

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

ZINC ZINC15 ZINC12597119 →
ZINC ZINC20 ZINC12597119 →
UniProt UniProt P9WQ81 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC12597119”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1732.

PDB 26

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)