Ligand profile

ZINC5188799

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X2H6 Formula C₁₈H₃₆N₂
Tanimoto 0.63
Mol. weight 280.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5188799
UniProt (similar protein)
Q9X2H6
Tanimoto
0.630
Target protein
HT085_RS00185

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.50 Da
LogP (Crippen) 4.39
H-bond donors 2
H-bond acceptors 2
TPSA 24.06 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₈H₃₆N₂

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 24.1
  • −1 ≤ LogP ≤ 5 4.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.5
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 24.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCCNC1CCCCC1)CCNC1CCCCC1
InChI 
InChI=1S/C18H36N2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h17-20H,1-16H2
InChIKey 
HWMMYAWUTCKNKH-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)