Ligand profile

ZINC25725098

Virtual-screening candidate from ZINC.

Bound to: VK055_1463 — transporter, betaine/carnitine/choline transporter family protein

Via homolog UniProt P54582 Formula C₁₉H₃₄O₁₁
Tanimoto 0.72
Mol. weight 438.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25725098
UniProt (similar protein)
P54582
Tanimoto
0.717
Target protein
VK055_1463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.47 Da
LogP (Crippen) -2.79
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 30
Fraction sp³ C 1.00
Formula C₁₉H₃₄O₁₁

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 178.5
  • −1 ≤ LogP ≤ 5 -2.79
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 438.5
  • LogP ≤ 5 -2.79
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OCC3CCCCC3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C19H34O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h9-26H,1-8H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1
InChIKey 
BBUKPWNPDDHXDR-CRINDFDSSA-N

Provenance

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

Method
LigQ nearest_k
Query
CM5
Homolog
P54582

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_1463.

PDB 8

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)