Binder profile

CHEMBL4752831

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C18H18F7N3O2

pchembl 10.10

Mol. weight 441.35 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4752831
UniProt (similar protein): P34913
pchembl: 10.100
Target protein: PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.35 Da

LogP (Crippen) 4.30

H-bond donors 2

H-bond acceptors 2

TPSA 61.44 Å²

Rotatable bonds 3

Aromatic rings 1 / 3

Heavy atoms 30

Fraction sp³ C 0.56

Formula C18H18F7N3O2

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.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 441.3
LogP ≤ 5 4.30
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 61.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1

InChI

InChI=1S/C18H18F7N3O2/c19-13-9-11(1-2-12(13)17(20,21)22)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)18(23,24)25/h1-2,9-10H,3-8H2,(H2,26,27,30)

InChIKey

RMXODCJBXSHGRQ-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Activity: 1090896
Curation: pdb_similarity_tanimoto
Binding sites: PF00561

External resources

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

ChEMBL ChEMBL compound CHEMBL4752831 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4752831”) →

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 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)