Ligand profile

ZINC236994621

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00185 — tRNA (N6-isopentenyl adenosine(37)-C2)-methylthiotransferase MiaB

Via homolog UniProt Q9X2H6 Formula C₁₃H₂₆N₂O₃S
Tanimoto 0.50
Mol. weight 290.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC236994621
UniProt (similar protein)
Q9X2H6
Tanimoto
0.500
Target protein
HT085_RS00185

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.43 Da
LogP (Crippen) 0.85
H-bond donors 2
H-bond acceptors 4
TPSA 75.27 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.92
Formula C₁₃H₂₆N₂O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 75.3
  • −1 ≤ LogP ≤ 5 0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.4
  • LogP ≤ 5 0.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 75.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCS(=O)(=O)CC(=O)NCCNC1CCCCCC1
InChI 
InChI=1S/C13H26N2O3S/c1-2-19(17,18)11-13(16)15-10-9-14-12-7-5-3-4-6-8-12/h12,14H,2-11H2,1H3,(H,15,16)
InChIKey 
YAVQADTWSGYBRA-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
CXS
Homolog
Q9X2H6

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_RS00185.

PDB 2

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)