Ligand profile

CHEMBL1325945

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₀H₁₃N₅O₂
Mol. weight 235.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1325945
UniProt (similar protein)
Q4GZG4
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.25 Da
LogP (Crippen) -0.67
H-bond donors 0
H-bond acceptors 7
TPSA 82.67 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₅O₂

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 82.7
  • −1 ≤ LogP ≤ 5 -0.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.2
  • LogP ≤ 5 -0.67
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 82.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChI 
InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
InChIKey 
LKBYYUZEKINDPS-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
Activity
active
Binding sites
PF00162

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_02160.

PDB 3

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)