Ligand profile

ZINC14686442

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q72JS5 Formula C₁₆H₂₄N₂O₁₂
Tanimoto 0.62
Mol. weight 436.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14686442
UniProt (similar protein)
Q72JS5
Tanimoto
0.625
Target protein
HT085_RS00240

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.37 Da
LogP (Crippen) -2.64
H-bond donors 8
H-bond acceptors 8
TPSA 247.86 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.62
Formula C₁₆H₂₄N₂O₁₂

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 247.9
  • −1 ≤ LogP ≤ 5 -2.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 436.4
  • LogP ≤ 5 -2.64
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 247.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C16H24N2O12/c19-9(5-15(29,13(25)26)7-11(21)22)17-3-1-2-4-18-10(20)6-16(30,14(27)28)8-12(23)24/h29-30H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t15-,16-/m0/s1
InChIKey 
KUYCNLUJQMRORQ-HOTGVXAUSA-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)