Ligand profile

ZINC37729900

Virtual-screening candidate from ZINC.

Bound to: VK055_0496 — transcriptional regulator slyA

Via homolog UniProt P9WME9 Formula C₁₁H₁₅NO₃
Tanimoto 0.55
Mol. weight 209.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37729900
UniProt (similar protein)
P9WME9
Tanimoto
0.545
Target protein
VK055_0496

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.24 Da
LogP (Crippen) 1.93
H-bond donors 2
H-bond acceptors 4
TPSA 72.55 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.36
Formula C₁₁H₁₅NO₃

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 1.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.2
  • LogP ≤ 5 1.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)c1ccc(N)cc1O
InChI 
InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6,13H,12H2,1-3H3
InChIKey 
JHTXKCAAVOPISU-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
BHA
Homolog
P9WME9

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_0496.

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)