Binder profile

ZINC983943

Virtual-screening candidate from ZINC.

Bound to: PA5304 — D-amino acid dehydrogenase small subunit

Via homolog UniProt Q3ZDR0 C21H12O6

Tanimoto 0.58

Mol. weight 360.32 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC983943
UniProt (similar protein): Q3ZDR0
Tanimoto: 0.577
Target protein: PA5304

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.32 Da

LogP (Crippen) 4.16

H-bond donors 0

H-bond acceptors 6

TPSA 90.63 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 27

Fraction sp³ C 0.00

Formula C21H12O6

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 360.3
LogP ≤ 5 4.16
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 90.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1

InChI

InChI=1S/C21H12O6/c22-19(16-4-1-7-25-16)13-10-14(20(23)17-5-2-8-26-17)12-15(11-13)21(24)18-6-3-9-27-18/h1-12H

InChIKey

UFUGAPUUZBWVEG-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: FOA
Homolog: Q3ZDR0

External resources

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

ZINC ZINC15 ZINC983943 →
ZINC ZINC20 ZINC983943 →
UniProt UniProt Q3ZDR0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC983943”) →

Other binders for this protein

Quick navigation to other ligands bound to PA5304.

PDB 9

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)