Ligand profile

CHEMBL4463176

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9HXQ1 Formula C₂₀H₂₄N₄O₂S
pchembl 7.07 ~85.1 nM
Mol. weight 384.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4463176
UniProt (similar protein)
Q9HXQ1
pchembl
7.070 (~85.1 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.51 Da
LogP (Crippen) 3.19
H-bond donors 3
H-bond acceptors 5
TPSA 86.88 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.35
Formula C₂₀H₂₄N₄O₂S

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 86.9
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.5
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 86.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChI 
InChI=1S/C20H24N4O2S/c1-2-3-4-9-21-10-14-5-7-15(8-6-14)11-22-18(25)16-12-27-20-17(16)19(26)23-13-24-20/h5-8,12-13,21H,2-4,9-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKey 
NZOYMGWVKRTJGP-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)