Ligand profile

ZINC3874716

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00155 — tRNA (adenosine(37)-N6)-threonylcarbamoyltransferase complex dimerization subunit type 1 TsaB

Via homolog UniProt Q9WZX7 Formula C₁₈H₃₈O₁₀
Tanimoto 0.69
Mol. weight 414.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3874716
UniProt (similar protein)
Q9WZX7
Tanimoto
0.688
Target protein
HT085_RS00155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.49 Da
LogP (Crippen) -0.90
H-bond donors 2
H-bond acceptors 10
TPSA 114.30 Ų
Rotatable bonds 25
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 1.00
Formula C₁₈H₃₈O₁₀

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 114.3
  • −1 ≤ LogP ≤ 5 -0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 414.5
  • LogP ≤ 5 -0.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 25
  • TPSA ≤ 140 Ų 114.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2
InChIKey 
YZUUTMGDONTGTN-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
AE3
Homolog
Q9WZX7

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_RS00155.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)