Ligand profile

CHEMBL4458857

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9HXQ1 Formula C₂₅H₃₄N₄O₂S
pchembl 6.43 ~371.5 nM
Mol. weight 454.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4458857
UniProt (similar protein)
Q9HXQ1
pchembl
6.430 (~371.5 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.64 Da
LogP (Crippen) 5.10
H-bond donors 2
H-bond acceptors 5
TPSA 78.09 Ų
Rotatable bonds 13
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.48
Formula C₂₅H₃₄N₄O₂S

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 78.1
  • −1 ≤ LogP ≤ 5 5.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 454.6
  • LogP ≤ 5 5.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 78.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCN(CC)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChI 
InChI=1S/C25H34N4O2S/c1-3-5-6-7-8-9-14-29(4-2)16-20-12-10-19(11-13-20)15-26-23(30)21-17-32-25-22(21)24(31)27-18-28-25/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKey 
QJTCDFWLYLMNSV-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)