Ligand profile

ZINC100969993

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q72JS5 Formula C₁₈H₃₃NO₆
Tanimoto 0.50
Mol. weight 359.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100969993
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 359.46 Da
LogP (Crippen) 2.70
H-bond donors 4
H-bond acceptors 4
TPSA 123.93 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.83
Formula C₁₈H₃₃NO₆

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 123.9
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.5
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 123.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCNC(=O)C[C@](O)(CC(=O)O)C(=O)O
InChI 
InChI=1S/C18H33NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-15(20)13-18(25,17(23)24)14-16(21)22/h25H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t18-/m0/s1
InChIKey 
ABGBGJXCHTWNJK-SFHVURJKSA-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)