Ligand profile

ZINC13470226

Virtual-screening candidate from ZINC.

Bound to: VK055_3418 — prpF family protein

Via homolog UniProt Q8EJW4 Formula C₅H₉O₇P
Tanimoto 0.59
Mol. weight 212.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13470226
UniProt (similar protein)
Q8EJW4
Tanimoto
0.591
Target protein
VK055_3418

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.09 Da
LogP (Crippen) -0.66
H-bond donors 4
H-bond acceptors 3
TPSA 132.13 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.60
Formula C₅H₉O₇P

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 132.1
  • −1 ≤ LogP ≤ 5 -0.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.1
  • LogP ≤ 5 -0.66
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 132.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@@H](CP(=O)(O)O)C(=O)O
InChI 
InChI=1S/C5H9O7P/c6-4(7)1-3(5(8)9)2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H2,10,11,12)/t3-/m0/s1
InChIKey 
XOQVDBCNWPUEPS-VKHMYHEASA-N

Provenance

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

Method
LigQ nearest_k
Query
TRC
Homolog
Q8EJW4

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_3418.

PDB 3

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

Ligand PDB entry

ZINC 23

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)