Ligand profile

PH4

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9URB4 Formula C₅H₁₃NO₁₀P₂
pchembl 6.70 ~199.5 nM
Mol. weight 309.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PH4
UniProt (similar protein)
Q9URB4
pchembl
6.700 (~199.5 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.10 Da
LogP (Crippen) -1.19
H-bond donors 5
H-bond acceptors 6
TPSA 174.06 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.80
Formula C₅H₁₃NO₁₀P₂

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 174.1
  • −1 ≤ LogP ≤ 5 -1.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.1
  • LogP ≤ 5 -1.19
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 174.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O
InChI 
InChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)
InChIKey 
IISKWLQYGVRJHI-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)