Ligand profile

ZINC442228

Virtual-screening candidate from ZINC.

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog UniProt P34914 Formula C₁₅H₂₁NO
Tanimoto 0.83
Mol. weight 231.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC442228
UniProt (similar protein)
P34914
Tanimoto
0.829
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.34 Da
LogP (Crippen) 3.07
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.53
Formula C₁₅H₂₁NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 3.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1ccccc1)NC1CCCCC1
InChI 
InChI=1S/C15H21NO/c17-15(16-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,16,17)
InChIKey 
HCSWKGUBQJFNIE-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
CHEMBL192843
Homolog
P34914

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_0681.

PDB 99

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)