Ligand profile

ZINC13968104

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q46444 Formula C₁₄H₂₂N₂O₄
Tanimoto 0.56
Mol. weight 282.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13968104
UniProt (similar protein)
Q46444
Tanimoto
0.556
Target protein
VK055_2437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.34 Da
LogP (Crippen) 0.02
H-bond donors 0
H-bond acceptors 4
TPSA 59.08 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 20
Fraction sp³ C 0.86
Formula C₁₄H₂₂N₂O₄

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 59.1
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 59.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([C@@H]1CCCO1)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChI 
InChI=1S/C14H22N2O4/c17-13(11-3-1-9-19-11)15-5-7-16(8-6-15)14(18)12-4-2-10-20-12/h11-12H,1-10H2/t11-,12+
InChIKey 
PDNVQJDNOKBJSF-TXEJJXNPSA-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)