Ligand profile

CHEMBL354804

Bioactivity hit from ChEMBL on a similar protein.

Bound to: Q8NG11

Via homolog UniProt Q6RY99 Formula C₄H₅NaO₃
pchembl 8.46 ~3.5 nM
Mol. weight 124.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL354804
UniProt (similar protein)
Q6RY99
pchembl
8.460 (~3.5 nM)
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 124.07 Da
LogP (Crippen) -4.71
H-bond donors 1
H-bond acceptors 3
TPSA 60.36 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.25
Formula C₄H₅NaO₃

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 60.4
  • −1 ≤ LogP ≤ 5 -4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 124.1
  • LogP ≤ 5 -4.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 60.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([O-])/C=C/CO.[Na+]
InChI 
InChI=1S/C4H6O3.Na/c5-3-1-2-4(6)7;/h1-2,5H,3H2,(H,6,7);/q;+1/p-1/b2-1+;
InChIKey 
PUAFPEZXZZJTBR-TYYBGVCCSA-M

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Binding sites
PF00335

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to Q8NG11.

PDB 3

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

Ligand PDB entry

ChEMBL 19

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)