Ligand profile

ZINC458522

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P34914 Formula C₁₇H₂₅NO
Tanimoto 1.00
Mol. weight 259.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC458522
UniProt (similar protein)
P34914
Tanimoto
1.000
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.39 Da
LogP (Crippen) 3.85
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.59
Formula C₁₇H₂₅NO

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 3.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.4
  • LogP ≤ 5 3.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCc1ccccc1)NC1CCCCCC1
InChI 
InChI=1S/C17H25NO/c19-17(18-16-12-6-1-2-7-13-16)14-8-11-15-9-4-3-5-10-15/h3-5,9-10,16H,1-2,6-8,11-14H2,(H,18,19)
InChIKey 
SISZSBQABUQQPY-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)