Ligand profile

CHEMBL1276292

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4128 — fructose-bisphosphate aldolase, class II

Via homolog UniProt Q9URB4 Formula C₅H₁₂NO₇P
pchembl 6.40 ~398.1 nM
Mol. weight 229.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1276292
UniProt (similar protein)
Q9URB4
pchembl
6.400 (~398.1 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.12 Da
LogP (Crippen) -1.30
H-bond donors 4
H-bond acceptors 5
TPSA 127.53 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.80
Formula C₅H₁₂NO₇P

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 127.5
  • −1 ≤ LogP ≤ 5 -1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.1
  • LogP ≤ 5 -1.30
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 127.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COP(=O)(O)O)N(O)CCCO
InChI 
InChI=1S/C5H12NO7P/c7-3-1-2-6(9)5(8)4-13-14(10,11)12/h7,9H,1-4H2,(H2,10,11,12)
InChIKey 
IBLNNYVSIPKXRB-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
PF01116

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4128.

PDB 8

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

Ligand PDB entry

ChEMBL 61

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)