Binder profile

ZINC34317654

Virtual-screening candidate from ZINC.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C21H44O11

Tanimoto 1.00

Mol. weight 472.57 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC34317654
UniProt (similar protein): P34913
Tanimoto: 1.000
Target protein: PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.57 Da

LogP (Crippen) -0.23

H-bond donors 1

H-bond acceptors 11

TPSA 112.53 Å²

Rotatable bonds 29

Aromatic rings 0 / 0

Heavy atoms 32

Fraction sp³ C 1.00

Formula C21H44O11

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 1 violation

MW ≤ 500 Da 472.6
LogP ≤ 5 -0.23
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 11

Veber's rules Fail

Rotatable bonds ≤ 10 29
TPSA ≤ 140 Å² 112.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C21H44O11/c1-23-4-5-25-8-9-27-12-13-29-16-17-31-20-21-32-19-18-30-15-14-28-11-10-26-7-6-24-3-2-22/h22H,2-21H2,1H3

InChIKey

YMBLPWKGRIGDBP-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: 15P
Homolog: P34913

External resources

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

ZINC ZINC15 ZINC34317654 →
ZINC ZINC20 ZINC34317654 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC34317654”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3994.

PDB 101

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)