Ligand profile

ZINC34099128

Virtual-screening candidate from ZINC.

Bound to: VK055_0478 — cfa

Via homolog UniProt Q948P7 Formula C₁₂H₁₃NO₄
Tanimoto 0.71
Mol. weight 235.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34099128
UniProt (similar protein)
Q948P7
Tanimoto
0.714
Target protein
VK055_0478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.24 Da
LogP (Crippen) 0.45
H-bond donors 1
H-bond acceptors 4
TPSA 64.63 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₁₂H₁₃NO₄

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 64.6
  • −1 ≤ LogP ≤ 5 0.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.2
  • LogP ≤ 5 0.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OC)CC(=O)NC(=O)C2
InChI 
InChI=1S/C12H13NO4/c1-16-9-3-7-5-11(14)13-12(15)6-8(7)4-10(9)17-2/h3-4H,5-6H2,1-2H3,(H,13,14,15)
InChIKey 
JPUAXUCTYGSBJN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
F2Z
Homolog
Q948P7

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_0478.

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)