Ligand profile

ZINC91689892

Virtual-screening candidate from ZINC.

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog UniProt P04058 Formula C₁₅H₂₁N₃O₂
Tanimoto 1.00
Mol. weight 275.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91689892
UniProt (similar protein)
P04058
Tanimoto
1.000
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.35 Da
LogP (Crippen) 1.77
H-bond donors 1
H-bond acceptors 4
TPSA 44.81 Ų
Rotatable bonds 1
Aromatic rings 1 / 3
Heavy atoms 20
Fraction sp³ C 0.53
Formula C₁₅H₂₁N₃O₂

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 44.8
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.4
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 44.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChI 
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
InChIKey 
PIJVFDBKTWXHHD-HIFRSBDPSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL94
Homolog
P04058

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_0532.

PDB 17

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)