Ligand profile

TD4

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt A0A380PJR2 Formula C₆H₁₅NO₁₀P₂
pchembl 7.44 ~36.3 nM
Mol. weight 323.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TD4
UniProt (similar protein)
A0A380PJR2
pchembl
7.440 (~36.3 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.13 Da
LogP (Crippen) -0.80
H-bond donors 5
H-bond acceptors 6
TPSA 174.06 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.83
Formula C₆H₁₅NO₁₀P₂

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 -0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.1
  • LogP ≤ 5 -0.80
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 174.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCOP(=O)(O)O)CN(C(=O)COP(=O)(O)O)O
InChI 
InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
InChIKey 
GZQWGEFAYHQQKX-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
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)