Ligand profile

CHEMBL4460223

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4570 — tRNA (guanine(37)-N(1))-methyltransferase

Via homolog UniProt Q9HXQ1 Formula C₂₁H₂₆N₄O₄S
pchembl 6.68 ~208.9 nM
Mol. weight 430.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4460223
UniProt (similar protein)
Q9HXQ1
pchembl
6.680 (~208.9 nM)
Target protein
VK055_4570

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.53 Da
LogP (Crippen) 2.06
H-bond donors 3
H-bond acceptors 7
TPSA 105.34 Ų
Rotatable bonds 12
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.38
Formula C₂₁H₂₆N₄O₄S

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 105.3
  • −1 ≤ LogP ≤ 5 2.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 2.06
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 105.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChI 
InChI=1S/C21H26N4O4S/c1-2-28-9-10-29-8-7-22-11-15-3-5-16(6-4-15)12-23-19(26)17-13-30-21-18(17)20(27)24-14-25-21/h3-6,13-14,22H,2,7-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKey 
LHPGGEDEWBMXGE-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01746

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4570.

PDB 89

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

Ligand PDB entry

ChEMBL 37

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)