Binder profile

CHEMBL4748112

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C17H19F4N3O3

pchembl 9.82

Mol. weight 389.35 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4748112
UniProt (similar protein): P34913
pchembl: 9.820
Target protein: PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.35 Da

LogP (Crippen) 3.25

H-bond donors 2

H-bond acceptors 3

TPSA 70.67 Å²

Rotatable bonds 4

Aromatic rings 1 / 3

Heavy atoms 27

Fraction sp³ C 0.53

Formula C17H19F4N3O3

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 389.3
LogP ≤ 5 3.25
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 70.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1

InChI

InChI=1S/C17H19F4N3O3/c18-13-9-12(3-4-14(13)27-17(19,20)21)23-16(26)22-11-5-7-24(8-6-11)15(25)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H2,22,23,26)

InChIKey

XSHFQIYGMXETOA-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: 1090884
Curation: pdb_similarity_tanimoto
Binding sites: PF00561

External resources

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

ChEMBL ChEMBL compound CHEMBL4748112 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4748112”) →

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)