Ligand profile

CHEMBL4447065

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9HXQ1 Formula C₁₉H₂₄ClN₅O₂S
pchembl 7.10 ~79.4 nM
Mol. weight 421.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4447065
UniProt (similar protein)
Q9HXQ1
pchembl
7.100 (~79.4 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 421.95 Da
LogP (Crippen) 2.16
H-bond donors 4
H-bond acceptors 6
TPSA 112.90 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.32
Formula C₁₉H₂₄ClN₅O₂S

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 112.9
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.0
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 112.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.NCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChI 
InChI=1S/C19H23N5O2S.ClH/c20-7-1-2-8-21-9-13-3-5-14(6-4-13)10-22-17(25)15-11-27-19-16(15)18(26)23-12-24-19;/h3-6,11-12,21H,1-2,7-10,20H2,(H,22,25)(H,23,24,26);1H
InChIKey 
PZOFIJKYWLRCHE-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)