Ligand profile

ZINC1542984445

Virtual-screening candidate from ZINC.

Bound to: VK055_2798 — tRNA- family protein

Via homolog UniProt A0A179QS89 Formula C₁₆H₃₀O₇
Tanimoto 0.58
Mol. weight 334.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1542984445
UniProt (similar protein)
A0A179QS89
Tanimoto
0.579
Target protein
VK055_2798

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.41 Da
LogP (Crippen) 0.37
H-bond donors 0
H-bond acceptors 7
TPSA 64.61 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.88
Formula C₁₆H₃₀O₇

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 64.6
  • −1 ≤ LogP ≤ 5 0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCOCCOCCOCCOCCOCCOCCOC
InChI 
InChI=1S/C16H30O7/c1-3-4-18-7-8-20-11-12-22-15-16-23-14-13-21-10-9-19-6-5-17-2/h1H,4-16H2,2H3
InChIKey 
GBKVTPUSHXYSNK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
PG6
Homolog
A0A179QS89

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_2798.

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)