Ligand profile

CHEMBL3220932

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₇H₁₅ClFN₅O₂S

pchembl 7.27 ~53.7 nM

Mol. weight 407.86 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3220932
UniProt (similar protein): Q04760
pchembl: 7.270 (~53.7 nM)
Target protein: KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.86 Da

LogP (Crippen) 4.13

H-bond donors 3

H-bond acceptors 6

TPSA 96.01 Å²

Rotatable bonds 6

Aromatic rings 3 / 3

Heavy atoms 27

Fraction sp³ C 0.06

Formula C₁₇H₁₅ClFN₅O₂S

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.

TPSA ≤ 90 Å² 96.0
−1 ≤ LogP ≤ 5 4.13

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 407.9
LogP ≤ 5 4.13
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 96.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1F

InChI

InChI=1S/C17H15ClFN5O2S/c1-27(25,26)24-15-5-3-2-4-14(15)22-16-13(19)10-20-17(23-16)21-12-8-6-11(18)7-9-12/h2-10,24H,1H3,(H2,20,21,22,23)

InChIKey

FXQAPNWZLUNJJP-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00903

External resources

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

ChEMBL ChEMBL compound CHEMBL3220932 →
UniProt UniProt Q04760 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3220932”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05149.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 60

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)