Ligand profile

CHEMBL1330058

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₂₀H₁₃N₃O₃
Mol. weight 343.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1330058
UniProt (similar protein)
Q4GZG4
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.34 Da
LogP (Crippen) 4.02
H-bond donors 0
H-bond acceptors 6
TPSA 78.11 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₂₀H₁₃N₃O₃

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 78.1
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.3
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1
InChI 
InChI=1S/C20H13N3O3/c24-20(15-6-2-1-3-7-15)25-16-11-9-14(10-12-16)19-22-18(23-26-19)17-8-4-5-13-21-17/h1-13H
InChIKey 
XNTSMZKXUMZXID-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)