Ligand profile

ZINC376062

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q46444 Formula C₁₆H₂₆N₂O₄
Tanimoto 0.54
Mol. weight 310.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC376062
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 310.39 Da
LogP (Crippen) 0.89
H-bond donors 2
H-bond acceptors 4
TPSA 76.66 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 22
Fraction sp³ C 0.88
Formula C₁₆H₂₆N₂O₄

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 0.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.4
  • LogP ≤ 5 0.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CCC(NC(=O)[C@H]2CCCO2)CC1)[C@H]1CCCO1
InChI 
InChI=1S/C16H26N2O4/c19-15(13-3-1-9-21-13)17-11-5-7-12(8-6-11)18-16(20)14-4-2-10-22-14/h11-14H,1-10H2,(H,17,19)(H,18,20)/t11?,12?,13-,14-/m1/s1
InChIKey 
NGJSKOHPBMYWQM-NWINJMCUSA-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)