Ligand profile

ZINC36330562

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80299 Formula C₁₈H₂₉N₃O₂
Tanimoto 1.00
Mol. weight 319.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36330562
UniProt (similar protein)
P80299
Tanimoto
1.000
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.45 Da
LogP (Crippen) 2.27
H-bond donors 2
H-bond acceptors 2
TPSA 61.44 Ų
Rotatable bonds 2
Aromatic rings 0 / 5
Heavy atoms 23
Fraction sp³ C 0.89
Formula C₁₈H₂₉N₃O₂

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 61.4
  • −1 ≤ LogP ≤ 5 2.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.4
  • LogP ≤ 5 2.27
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChI 
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
InChIKey 
HUDQLWBKJOMXSZ-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
CHEMBL436774
Homolog
P80299

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)