Ligand profile

ZINC1726454

Virtual-screening candidate from ZINC.

Bound to: VK055_2493 — 2-isopropylmalate synthase

Via homolog UniProt B0SN40 Formula C₈H₁₂O₇
Tanimoto 0.57
Mol. weight 220.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1726454
UniProt (similar protein)
B0SN40
Tanimoto
0.571
Target protein
VK055_2493

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.18 Da
LogP (Crippen) -0.61
H-bond donors 4
H-bond acceptors 4
TPSA 132.13 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.62
Formula C₈H₁₂O₇

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 -0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.2
  • LogP ≤ 5 -0.61
  • 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 
CC[C@@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O
InChI 
InChI=1S/C8H12O7/c1-2-4(6(11)12)8(15,7(13)14)3-5(9)10/h4,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,8+/m0/s1
InChIKey 
QBMUPIKGLDCODI-RNHFCUEFSA-N

Provenance

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

Method
LigQ nearest_k
Query
VPM
Homolog
B0SN40

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_2493.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)