Ligand profile

ZINC5840523

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X2H6 Formula C₁₂H₂₄N₂O₂
Tanimoto 0.50
Mol. weight 228.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5840523
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 228.34 Da
LogP (Crippen) 1.49
H-bond donors 3
H-bond acceptors 3
TPSA 75.35 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₂H₂₄N₂O₂

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 1.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 1.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
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 
N[C@H](CCCCNC1CCCCC1)C(=O)O
InChI 
InChI=1S/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16)/t11-/m1/s1
InChIKey 
PVSCEBQLSKNNAT-LLVKDONJSA-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)