Ligand profile

CHEMBL3220928

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₃₄H₃₅FN₈O₅S₂
Mol. weight 718.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3220928
UniProt (similar protein)
Q04760
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 718.84 Da
LogP (Crippen) 5.37
H-bond donors 6
H-bond acceptors 10
TPSA 183.31 Ų
Rotatable bonds 14
Aromatic rings 4 / 6
Heavy atoms 50
Fraction sp³ C 0.26
Formula C₃₄H₃₅FN₈O₅S₂

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 183.3
  • −1 ≤ LogP ≤ 5 5.37
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 718.8
  • LogP ≤ 5 5.37
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 183.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)ncc1F
InChI 
InChI=1S/C34H35FN8O5S2/c1-50(47,48)43-26-7-3-2-6-25(26)39-32-24(35)18-36-33(42-32)38-23-16-12-21(13-17-23)31(45)20-10-14-22(15-11-20)37-29(44)9-5-4-8-28-30-27(19-49-28)40-34(46)41-30/h2-3,6-7,10-18,27-28,30,43H,4-5,8-9,19H2,1H3,(H,37,44)(H2,40,41,46)(H2,36,38,39,42)/t27-,28-,30-/m0/s1
InChIKey 
BLJOEXQIKJSEAV-XEVVZDEMSA-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
Activity
Active
Binding sites
PF00903

External resources

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

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)