Ligand profile

KIV

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

Bound to: VK055_2427 — 3-methyl-2-oxobutanoate hydroxymethyltransferase

Via homolog PDB 1o68 UniProt Q9JZW6 Formula C₅H₈O₃
Mol. weight 116.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KIV
PDB
1o68
UniProt (similar protein)
Q9JZW6
Target protein
VK055_2427

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 116.12 Da
LogP (Crippen) 0.30
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.60
Formula C₅H₈O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 54.4
  • −1 ≤ LogP ≤ 5 0.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 116.1
  • LogP ≤ 5 0.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)C(=O)O
InChI 
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey 
QHKABHOOEWYVLI-UHFFFAOYSA-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
PF02548

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_2427.

PDB 1

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

Ligand PDB entry