Ligand profile

ZINC6313491

Virtual-screening candidate from ZINC.

Bound to: VK055_1677 — tyrosine phosphatase family protein

Via homolog UniProt A0A045ISB3 Formula C₁₉H₁₉NO₃
Tanimoto 0.77
Mol. weight 309.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6313491
UniProt (similar protein)
A0A045ISB3
Tanimoto
0.767
Target protein
VK055_1677

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.37 Da
LogP (Crippen) 4.79
H-bond donors 0
H-bond acceptors 3
TPSA 60.21 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.21
Formula C₁₉H₁₉NO₃

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 60.2
  • −1 ≤ LogP ≤ 5 4.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.4
  • LogP ≤ 5 4.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChI 
InChI=1S/C19H19NO3/c1-19(2,3)16-10-7-14(8-11-16)9-12-18(21)15-5-4-6-17(13-15)20(22)23/h4-13H,1-3H3/b12-9+
InChIKey 
FYRYPSLSUAPZQG-FMIVXFBMSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4638054
Homolog
A0A045ISB3

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_1677.

ChEMBL 76

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)