Ligand profile

ZINC2391062

Virtual-screening candidate from ZINC.

Bound to: VK055_0586 — bacterial extracellular solute-binding, 3 familyprotein

Via homolog UniProt Q837S0 Formula C₉H₁₇NO₄
Tanimoto 0.50
Mol. weight 203.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2391062
UniProt (similar protein)
Q837S0
Tanimoto
0.500
Target protein
VK055_0586

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.24 Da
LogP (Crippen) 0.52
H-bond donors 2
H-bond acceptors 4
TPSA 89.62 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.78
Formula C₉H₁₇NO₄

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 89.6
  • −1 ≤ LogP ≤ 5 0.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 0.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)CC[C@H](N)C(=O)O
InChI 
InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)/t6-/m0/s1
InChIKey 
OIOAKXPMBIZAHL-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
GLN
Homolog
Q837S0

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_0586.

PDB 2

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

Ligand PDB entry

ZINC 47

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

Compound Similarity (Tanimoto)