Ligand profile

ZINC1665464

Virtual-screening candidate from ZINC.

Bound to: VK055_4955 — substrate binding domain of ABC-type glycine betaine transport system family protein

Via homolog UniProt Q45462 Formula C₁₄H₃₀N₂O₄²⁺
Tanimoto 0.50
Mol. weight 290.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1665464
UniProt (similar protein)
Q45462
Tanimoto
0.500
Target protein
VK055_4955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.40 Da
LogP (Crippen) 0.87
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.86
Formula C₁₄H₃₀N₂O₄²⁺

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 74.6
  • −1 ≤ LogP ≤ 5 0.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.4
  • LogP ≤ 5 0.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CCCCCC[N+](C)(C)CC(=O)O)CC(=O)O
InChI 
InChI=1S/C14H28N2O4/c1-15(2,11-13(17)18)9-7-5-6-8-10-16(3,4)12-14(19)20/h5-12H2,1-4H3/p+2
InChIKey 
BJJKVNVILLOQSJ-UHFFFAOYSA-P

Provenance

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

Method
LigQ nearest_k
Query
BET
Homolog
Q45462

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_4955.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 25

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)