Ligand profile

ZINC17722834

Virtual-screening candidate from ZINC.

Bound to: VK055_2437 — membrane-bound PQQ-dependent dehydrogenase, glucose/quinate/shikimate family protein

Via homolog UniProt Q46444 Formula C₁₂H₂₀N₂O₄
Tanimoto 0.54
Mol. weight 256.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17722834
UniProt (similar protein)
Q46444
Tanimoto
0.536
Target protein
VK055_2437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.30 Da
LogP (Crippen) -0.42
H-bond donors 2
H-bond acceptors 4
TPSA 76.66 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₁₂H₂₀N₂O₄

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 76.7
  • −1 ≤ LogP ≤ 5 -0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 -0.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC(=O)[C@H]1CCCO1)[C@@H]1CCCO1
InChI 
InChI=1S/C12H20N2O4/c15-11(9-3-1-7-17-9)13-5-6-14-12(16)10-4-2-8-18-10/h9-10H,1-8H2,(H,13,15)(H,14,16)/t9-,10+
InChIKey 
JHXDDBLEZRVTJW-AOOOYVTPSA-N

Provenance

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

Method
LigQ nearest_k
Query
TFB
Homolog
Q46444

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_2437.

PDB 2

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)