Ligand profile

CHEMBL5618364

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₁₅H₁₅N₅O₃S
pchembl 6.50 ~316.2 nM
Mol. weight 345.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5618364
UniProt (similar protein)
P36969
pchembl
6.500 (~316.2 nM)
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.38 Da
LogP (Crippen) 2.18
H-bond donors 2
H-bond acceptors 8
TPSA 104.29 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₅O₃S

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 104.3
  • −1 ≤ LogP ≤ 5 2.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 345.4
  • LogP ≤ 5 2.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=O)c2cccn2-c2nnc(N)s2)cc1OC
InChI 
InChI=1S/C15H15N5O3S/c1-22-11-6-5-9(8-12(11)23-2)17-13(21)10-4-3-7-20(10)15-19-18-14(16)24-15/h3-8H,1-2H3,(H2,16,18)(H,17,21)
InChIKey 
AYZCXUZFWQDAMB-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
PF00255

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_31955.

PDB 3

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

Ligand PDB entry

ChEMBL 52

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)