Ligand profile

ZINC5120949

Virtual-screening candidate from ZINC.

Bound to: VK055_0795 — NAD-dependent glycerol-3-phosphate dehydrogenasefamily protein

Via homolog UniProt D3Q3R0 Formula C₁₅H₁₆N₂O₂
Tanimoto 0.57
Mol. weight 256.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5120949
UniProt (similar protein)
D3Q3R0
Tanimoto
0.575
Target protein
VK055_0795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.31 Da
LogP (Crippen) 1.57
H-bond donors 0
H-bond acceptors 3
TPSA 49.74 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₅H₁₆N₂O₂

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 49.7
  • −1 ≤ LogP ≤ 5 1.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 1.57
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCC(=O)N1CCC1=NCCc2ccccc21
InChI 
InChI=1S/C15H16N2O2/c18-14-5-6-15(19)17(14)10-8-13-12-4-2-1-3-11(12)7-9-16-13/h1-4H,5-10H2
InChIKey 
STRMUMWDCFPJNO-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
LW7
Homolog
D3Q3R0

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_0795.

PDB 10

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)