Ligand profile

ZINC1772656721

Virtual-screening candidate from ZINC.

Bound to: VK055_0807 — esterase family protein

Via homolog UniProt Q9I0F2 Formula C₁₂H₁₁NO₄
Tanimoto 0.56
Mol. weight 233.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1772656721
UniProt (similar protein)
Q9I0F2
Tanimoto
0.558
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.22 Da
LogP (Crippen) 0.60
H-bond donors 2
H-bond acceptors 4
TPSA 75.63 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₁NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 0.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1C(=O)OC[C@H]1NC(=O)c1ccccc1O
InChI 
InChI=1S/C12H11NO4/c1-7-9(6-17-12(7)16)13-11(15)8-4-2-3-5-10(8)14/h2-5,9,14H,1,6H2,(H,13,15)/t9-/m1/s1
InChIKey 
SBEBFCLNXGMFOQ-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
EB4
Homolog
Q9I0F2

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_0807.

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)