Binder profile

CHEMBL3104615

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C24H24F5N3O3

pchembl 9.90

Mol. weight 497.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3104615
UniProt (similar protein): P34913
pchembl: 9.900
Target protein: PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.46 Da

LogP (Crippen) 5.41

H-bond donors 1

H-bond acceptors 3

TPSA 61.88 Å²

Rotatable bonds 3

Aromatic rings 2 / 4

Heavy atoms 35

Fraction sp³ C 0.42

Formula C24H24F5N3O3

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 497.5
LogP ≤ 5 5.41
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 61.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1

InChI

InChI=1S/C24H24F5N3O3/c25-18-3-1-4-19(26)20(18)21(33)31-13-10-23(11-14-31)9-2-12-32(15-23)22(34)30-16-5-7-17(8-6-16)35-24(27,28)29/h1,3-8H,2,9-15H2,(H,30,34)

InChIKey

WBOMGSWMSQYJSL-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00561

External resources

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

ChEMBL ChEMBL compound CHEMBL3104615 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3104615”) →

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)