Binder profile

ZINC38859

Virtual-screening candidate from ZINC.

Bound to: PA0480 — 3-oxoadipate enol-lactonase

Via homolog UniProt Q10QA5 C15H12N2O5

Tanimoto 0.71

Mol. weight 300.27 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC38859
UniProt (similar protein): Q10QA5
Tanimoto: 0.714
Target protein: PA0480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.27 Da

LogP (Crippen) 2.85

H-bond donors 2

H-bond acceptors 4

TPSA 109.54 Å²

Rotatable bonds 4

Aromatic rings 2 / 2

Heavy atoms 22

Fraction sp³ C 0.07

Formula C15H12N2O5

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 300.3
LogP ≤ 5 2.85
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 109.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1c(NC(=O)c2ccccc2C(=O)O)cccc1[N+](=O)[O-]

InChI

InChI=1S/C15H12N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)

InChIKey

UEAPULVBSRZXTA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Query: BNY
Homolog: Q10QA5

External resources

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

ZINC ZINC15 ZINC38859 →
ZINC ZINC20 ZINC38859 →
UniProt UniProt Q10QA5 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC38859”) →

Other binders for this protein

Quick navigation to other ligands bound to PA0480.

PDB 14

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)