Ligand profile

48Y

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1462 — tartrate dehydrogenase

Via homolog PDB 4yb4 UniProt Q72IW9 Formula C₇H₁₀O₇
Mol. weight 206.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
48Y
PDB
4yb4
UniProt (similar protein)
Q72IW9
Target protein
VK055_1462

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.15 Da
LogP (Crippen) -1.00
H-bond donors 4
H-bond acceptors 4
TPSA 132.13 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₀O₇

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 -1.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.1
  • LogP ≤ 5 -1.00
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 132.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI 
InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
InChIKey 
OEJZZCGRGVFWHK-WVZVXSGGSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00180

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_1462.

PDB 8

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 10

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

Compound Similarity (Tanimoto)