Ligand profile

ZINC94744170

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q46444 Formula C₁₃H₂₁NO₄
Tanimoto 0.56
Mol. weight 255.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC94744170
UniProt (similar protein)
Q46444
Tanimoto
0.562
Target protein
VK055_2437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.31 Da
LogP (Crippen) 1.32
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.85
Formula C₁₃H₂₁NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 1.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.3
  • LogP ≤ 5 1.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)[C@@H]1CCCO1
InChI 
InChI=1S/C13H21NO4/c15-12(11-7-4-8-18-11)14-10-6-3-1-2-5-9(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/t9-,10+,11-/m0/s1
InChIKey 
DLXYELYLCXNRFC-AXFHLTTASA-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)