Ligand profile

ZINC26577965

Virtual-screening candidate from ZINC.

Bound to: VK055_3202 — ketol-acid reductoisomerase

Via homolog UniProt E0SRA9 Formula C₈H₁₃NO₅
Tanimoto 0.50
Mol. weight 203.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26577965
UniProt (similar protein)
E0SRA9
Tanimoto
0.500
Target protein
VK055_3202

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.19 Da
LogP (Crippen) -0.31
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.62
Formula C₈H₁₃NO₅

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 103.7
  • −1 ≤ LogP ≤ 5 -0.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 -0.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](NC(=O)C(=O)O)C(=O)O
InChI 
InChI=1S/C8H13NO5/c1-4(2)3-5(7(11)12)9-6(10)8(13)14/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m1/s1
InChIKey 
ZEVLXIFUHSPJBX-RXMQYKEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
40E
Homolog
E0SRA9

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_3202.

PDB 4

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

Ligand PDB entry

ZINC 15

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

Compound Similarity (Tanimoto)