Ligand profile

ZINC22761350

Virtual-screening candidate from ZINC.

Bound to: VK055_0807 — esterase family protein

Via homolog UniProt Q9I0F2 Formula C₁₇H₂₂N₂O₂
Tanimoto 0.50
Mol. weight 286.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22761350
UniProt (similar protein)
Q9I0F2
Tanimoto
0.500
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.38 Da
LogP (Crippen) 1.89
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.41
Formula C₁₇H₂₂N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C
InChI 
InChI=1S/C17H22N2O2/c1-5-10-18-17(21)15(11-12(2)3)19-16(20)14-9-7-6-8-13(14)4/h1,6-9,12,15H,10-11H2,2-4H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKey 
BFLLTWMOKDXVFF-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
8SW
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)