Ligand profile

ZINC1565131

Virtual-screening candidate from ZINC.

Bound to: VK055_0026 — bacterial extracellular solute-binding, 3 familyprotein

Via homolog UniProt Q8RCC4 Formula C₉H₁₆N₂O₃
Tanimoto 0.53
Mol. weight 200.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1565131
UniProt (similar protein)
Q8RCC4
Tanimoto
0.528
Target protein
VK055_0026

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.24 Da
LogP (Crippen) -0.13
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.56
Formula C₉H₁₆N₂O₃

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 92.4
  • −1 ≤ LogP ≤ 5 -0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 -0.13
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CC(=O)NCCCC[C@@H](N)C(=O)O
InChI 
InChI=1S/C9H16N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKey 
IXKBZVCSFYNRBY-SSDOTTSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
ARG
Homolog
Q8RCC4

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_0026.

PDB 2

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)