Ligand profile

ZINC34140163

Virtual-screening candidate from ZINC.

Bound to: VK055_4429 — thiamine pyrophosphate enzyme, C-terminal TPP binding domain protein

Via homolog UniProt P20906 Formula C₁₀H₁₀O₆
Tanimoto 0.79
Mol. weight 226.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34140163
UniProt (similar protein)
P20906
Tanimoto
0.789
Target protein
VK055_4429

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.18 Da
LogP (Crippen) -0.08
H-bond donors 4
H-bond acceptors 4
TPSA 115.06 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₁₀O₆

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 115.1
  • −1 ≤ LogP ≤ 5 -0.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.2
  • LogP ≤ 5 -0.08
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H](O)c1ccc([C@H](O)C(=O)O)cc1
InChI 
InChI=1S/C10H10O6/c11-7(9(13)14)5-1-2-6(4-3-5)8(12)10(15)16/h1-4,7-8,11-12H,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKey 
FKLAJCGHOJXZRK-YUMQZZPRSA-N

Provenance

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

Method
LigQ nearest_k
Query
RMN
Homolog
P20906

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_4429.

PDB 34

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)