Ligand profile

ZINC2325813984

Virtual-screening candidate from ZINC.

Bound to: VK055_3418 — prpF family protein

Via homolog UniProt Q8EJW4 Formula C₁₆H₁₈O₈
Tanimoto 0.57
Mol. weight 338.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2325813984
UniProt (similar protein)
Q8EJW4
Tanimoto
0.565
Target protein
VK055_3418

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.31 Da
LogP (Crippen) 1.12
H-bond donors 4
H-bond acceptors 4
TPSA 149.20 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.38
Formula C₁₆H₁₈O₈

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 149.2
  • −1 ≤ LogP ≤ 5 1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.3
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@H](Cc1ccc(C[C@@H](CC(=O)O)C(=O)O)cc1)C(=O)O
InChI 
InChI=1S/C16H18O8/c17-13(18)7-11(15(21)22)5-9-1-2-10(4-3-9)6-12(16(23)24)8-14(19)20/h1-4,11-12H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKey 
HZAHOJYDAYRZHW-RYUDHWBXSA-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)