Ligand profile

CHEMBL186784

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02991 — 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase

Via homolog UniProt P18669 Formula C₁₃H₈O₂
pchembl 6.30 ~501.2 nM
Mol. weight 196.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL186784
UniProt (similar protein)
P18669
pchembl
6.300 (~501.2 nM)
Target protein
KP13_02991

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 196.20 Da
LogP (Crippen) 2.95
H-bond donors 0
H-bond acceptors 2
TPSA 30.21 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₃H₈O₂

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 30.2
  • −1 ≤ LogP ≤ 5 2.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 196.2
  • LogP ≤ 5 2.95
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 30.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccccc2oc2ccccc12
InChI 
InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKey 
JNELGWHKGNBSMD-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
PF00300

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_02991.

PDB 9

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

Ligand PDB entry

ChEMBL 26

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)