Ligand profile

ZINC13398014

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00240 — tRNA preQ1(34) S-adenosylmethionine ribosyltransferase-isomerase QueA

Via homolog UniProt Q72JS5 Formula C₈H₁₂O₇
Tanimoto 0.52
Mol. weight 220.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13398014
UniProt (similar protein)
Q72JS5
Tanimoto
0.522
Target protein
HT085_RS00240

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.18 Da
LogP (Crippen) -1.07
H-bond donors 2
H-bond acceptors 6
TPSA 110.13 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.62
Formula C₈H₁₂O₇

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 110.1
  • −1 ≤ LogP ≤ 5 -1.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.2
  • LogP ≤ 5 -1.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 110.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CC(O)(CC(=O)OC)C(=O)O
InChI 
InChI=1S/C8H12O7/c1-14-5(9)3-8(13,7(11)12)4-6(10)15-2/h13H,3-4H2,1-2H3,(H,11,12)
InChIKey 
XLYPVOJLUJUWKA-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
CIT
Homolog
Q72JS5

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00240.

ZINC 16

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

Compound Similarity (Tanimoto)