Ligand profile

ZINC100017163

Virtual-screening candidate from ZINC.

Bound to: VK055_3519 — serine O-acetyltransferase

Via homolog UniProt Q9KNT2 Formula C₁₀H₁₉N₃O₂
Tanimoto 0.55
Mol. weight 213.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100017163
UniProt (similar protein)
Q9KNT2
Tanimoto
0.553
Target protein
VK055_3519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.28 Da
LogP (Crippen) 0.71
H-bond donors 4
H-bond acceptors 3
TPSA 99.20 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.60
Formula C₁₀H₁₉N₃O₂

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 99.2
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 99.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/CC(=N)NCCC[C@H](N)C(=O)O
InChI 
InChI=1S/C10H19N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h2-3,8H,4-7,11H2,1H3,(H2,12,13)(H,14,15)/b3-2+/t8-/m0/s1
InChIKey 
JUSNBVJTFYDFKR-SGJFDWMWSA-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
Q9KNT2

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_3519.

PDB 3

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)