Binder profile

CHEMBL6038062

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C18H23F4N3O3

pchembl 10.22

Mol. weight 405.39 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6038062
UniProt (similar protein): P34913
pchembl: 10.220
Target protein: PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.39 Da

LogP (Crippen) 3.88

H-bond donors 2

H-bond acceptors 3

TPSA 70.67 Å²

Rotatable bonds 5

Aromatic rings 1 / 2

Heavy atoms 28

Fraction sp³ C 0.56

Formula C18H23F4N3O3

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 405.4
LogP ≤ 5 3.88
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 70.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1

InChI

InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)

InChIKey

LHRXHTKENPCGSZ-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: 1090910
Curation: pdb_similarity_tanimoto
Binding sites: PF00561

External resources

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

ChEMBL ChEMBL compound CHEMBL6038062 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6038062”) →

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)