Ligand profile

CHEMBL4290516

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04437 — S-(hydroxymethyl)glutathione dehydrogenase

Via homolog UniProt P11766 Formula C₁₆H₁₂N₆
pchembl 7.66 ~21.9 nM
Mol. weight 288.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4290516
UniProt (similar protein)
P11766
pchembl
7.660 (~21.9 nM)
Target protein
KP13_04437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.31 Da
LogP (Crippen) 2.72
H-bond donors 1
H-bond acceptors 5
TPSA 72.28 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₆H₁₂N₆

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

  • TPSA ≤ 90 Ų 72.3
  • −1 ≤ LogP ≤ 5 2.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 2.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cn(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cn1
InChI 
InChI=1S/C16H12N6/c1-3-14(16-18-20-21-19-16)4-2-12(1)13-5-7-15(8-6-13)22-10-9-17-11-22/h1-11H,(H,18,19,20,21)
InChIKey 
OERGRACABVDGFP-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00107' 'PF08240

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_04437.

PDB 27

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

Ligand PDB entry

ChEMBL 15

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)