Ligand profile

CHEMBL5268562

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P0A873 Formula C₁₉H₂₃N₅O
pchembl 7.96 ~11.0 nM
Mol. weight 337.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5268562
UniProt (similar protein)
P0A873
pchembl
7.960 (~11.0 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.43 Da
LogP (Crippen) 1.69
H-bond donors 3
H-bond acceptors 5
TPSA 83.28 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.37
Formula C₁₉H₂₃N₅O

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 83.3
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.4
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccc(NC2(c3cccc(N4CCNCC4)c3)CC2)nc1
InChI 
InChI=1S/C19H23N5O/c20-18(25)14-4-5-17(22-13-14)23-19(6-7-19)15-2-1-3-16(12-15)24-10-8-21-9-11-24/h1-5,12-13,21H,6-11H2,(H2,20,25)(H,22,23)
InChIKey 
QWAKAIXHRUUFTN-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
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)