Ligand profile

ZINC3861629

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q72JS5 Formula C₇H₁₀O₇
Tanimoto 0.52
Mol. weight 206.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3861629
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 206.15 Da
LogP (Crippen) -1.16
H-bond donors 3
H-bond acceptors 5
TPSA 121.13 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₀O₇

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 121.1
  • −1 ≤ LogP ≤ 5 -1.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.1
  • LogP ≤ 5 -1.16
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 121.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C(O)(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey 
HCVBQXINVUFVCE-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)