Ligand profile

CHEMBL1278173

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9URB4 Formula C₁₈H₃₆NO₈P
pchembl 6.10 ~794.3 nM
Mol. weight 425.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1278173
UniProt (similar protein)
Q9URB4
pchembl
6.100 (~794.3 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.46 Da
LogP (Crippen) 3.56
H-bond donors 3
H-bond acceptors 6
TPSA 133.60 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.89
Formula C₁₈H₃₆NO₈P

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 133.6
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 425.5
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 133.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
InChI 
InChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-13-18(21)26-15-12-11-14-19(22)17(20)16-27-28(23,24)25/h22H,2-16H2,1H3,(H2,23,24,25)
InChIKey 
SEIMCLOQPHTQIO-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)