Ligand profile

ZINC4578142

Virtual-screening candidate from ZINC.

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

Via homolog UniProt D3Q3R0 Formula C₁₆H₁₅N
Tanimoto 0.73
Mol. weight 221.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4578142
UniProt (similar protein)
D3Q3R0
Tanimoto
0.727
Target protein
VK055_0795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.30 Da
LogP (Crippen) 3.27
H-bond donors 0
H-bond acceptors 1
TPSA 12.36 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.19
Formula C₁₆H₁₅N

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 12.4
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 12.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CC2=NCCc3ccccc32)cc1
InChI 
InChI=1S/C16H15N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9H,10-12H2
InChIKey 
BQIIGTSQOCWPDH-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)