Ligand profile

CHEMBL5288124

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P0A873 Formula C₁₄H₁₇N₅O₂
pchembl 6.10 ~794.3 nM
Mol. weight 287.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5288124
UniProt (similar protein)
P0A873
pchembl
6.100 (~794.3 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.32 Da
LogP (Crippen) -0.43
H-bond donors 2
H-bond acceptors 5
TPSA 93.25 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.36
Formula C₁₄H₁₇N₅O₂

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 93.2
  • −1 ≤ LogP ≤ 5 -0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.3
  • LogP ≤ 5 -0.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 93.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1cnc2c(ccn2CC(=O)N2CCNCC2)c1
InChI 
InChI=1S/C14H17N5O2/c15-13(21)11-7-10-1-4-19(14(10)17-8-11)9-12(20)18-5-2-16-3-6-18/h1,4,7-8,16H,2-3,5-6,9H2,(H2,15,21)
InChIKey 
AZPGYEKECUHATH-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)