Ligand profile

ZINC60123716

Virtual-screening candidate from ZINC.

Bound to: VK055_4139 — pepP

Via homolog UniProt Q9NQH7 Formula C₁₂H₁₇NO₃
Tanimoto 0.67
Mol. weight 223.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC60123716
UniProt (similar protein)
Q9NQH7
Tanimoto
0.667
Target protein
VK055_4139

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.27 Da
LogP (Crippen) 0.48
H-bond donors 2
H-bond acceptors 4
TPSA 72.55 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.42
Formula C₁₂H₁₇NO₃

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 72.5
  • −1 ≤ LogP ≤ 5 0.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.3
  • LogP ≤ 5 0.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
InChI 
InChI=1S/C12H17NO3/c1-2-16-12(15)11(14)10(13)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8,13H2,1H3/t10-,11-/m0/s1
InChIKey 
PKLZHACRYGEWQH-QWRGUYRKSA-N

Provenance

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

Method
LigQ nearest_k
Query
01B
Homolog
Q9NQH7

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_4139.

PDB 5

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)