Ligand profile

ZINC1711854

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q72JS5 Formula C₉H₁₂O₈
Tanimoto 0.50
Mol. weight 248.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1711854
UniProt (similar protein)
Q72JS5
Tanimoto
0.500
Target protein
HT085_RS00240

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.19 Da
LogP (Crippen) -0.13
H-bond donors 4
H-bond acceptors 4
TPSA 149.20 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.56
Formula C₉H₁₂O₈

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 149.2
  • −1 ≤ LogP ≤ 5 -0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.2
  • LogP ≤ 5 -0.13
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC(CC(=O)O)(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C9H12O8/c10-5(11)1-9(2-6(12)13,3-7(14)15)4-8(16)17/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKey 
TUXNBGWZANRPBG-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)