Ligand profile

ZINC2168584

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X2H6 Formula C₉H₁₉NO₄S
Tanimoto 0.50
Mol. weight 237.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2168584
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 237.32 Da
LogP (Crippen) 0.16
H-bond donors 3
H-bond acceptors 4
TPSA 86.63 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₉H₁₉NO₄S

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 86.6
  • −1 ≤ LogP ≤ 5 0.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 0.16
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)C[C@H](O)CNC1CCCCC1
InChI 
InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1
InChIKey 
INEWUCPYEUEQTN-SECBINFHSA-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)