Ligand profile

CHEMBL4555967

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02423 — tRNA (guanine-N(1)-)-methyltransferase

Via homolog UniProt Q9HXQ1 Formula C₁₉H₂₂N₄O₄S
pchembl 6.96 ~109.6 nM
Mol. weight 402.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4555967
UniProt (similar protein)
Q9HXQ1
pchembl
6.960 (~109.6 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.48 Da
LogP (Crippen) 1.01
H-bond donors 4
H-bond acceptors 7
TPSA 116.34 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.32
Formula C₁₉H₂₂N₄O₄S

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 116.3
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 116.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccc(CNCCOCCO)cc1)c1csc2nc[nH]c(=O)c12
InChI 
InChI=1S/C19H22N4O4S/c24-6-8-27-7-5-20-9-13-1-3-14(4-2-13)10-21-17(25)15-11-28-19-16(15)18(26)22-12-23-19/h1-4,11-12,20,24H,5-10H2,(H,21,25)(H,22,23,26)
InChIKey 
MTUMDTRNKCLPOQ-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 KP13_02423.

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)