Binder profile

CHEMBL556717

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C24H21FN2O3S

pchembl 9.85

Mol. weight 436.51 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL556717
UniProt (similar protein): P34913
pchembl: 9.850
Target protein: PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.51 Da

LogP (Crippen) 4.05

H-bond donors 1

H-bond acceptors 4

TPSA 87.03 Å²

Rotatable bonds 7

Aromatic rings 3 / 3

Heavy atoms 31

Fraction sp³ C 0.17

Formula C24H21FN2O3S

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 436.5
LogP ≤ 5 4.05
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 87.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1

InChI

InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1

InChIKey

OXJGQTIVCHEXQS-QHCPKHFHSA-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 CHEMBL556717 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL556717”) →

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)