Ligand profile

CHEMBL4442893

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9HXQ1 Formula C₂₁H₂₈ClN₅O₄S
pchembl 6.35 ~446.7 nM
Mol. weight 482.01 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4442893
UniProt (similar protein)
Q9HXQ1
pchembl
6.350 (~446.7 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.01 Da
LogP (Crippen) 1.42
H-bond donors 4
H-bond acceptors 8
TPSA 131.36 Ų
Rotatable bonds 13
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.38
Formula C₂₁H₂₈ClN₅O₄S

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 131.4
  • −1 ≤ LogP ≤ 5 1.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.0
  • LogP ≤ 5 1.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 131.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.NCCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChI 
InChI=1S/C21H27N5O4S.ClH/c22-5-7-29-9-10-30-8-6-23-11-15-1-3-16(4-2-15)12-24-19(27)17-13-31-21-18(17)20(28)25-14-26-21;/h1-4,13-14,23H,5-12,22H2,(H,24,27)(H,25,26,28);1H
InChIKey 
PXZONYKKMPYQJQ-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)