Ligand profile

CHEMBL4547571

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9HXQ1 Formula C₂₁H₁₇N₅O₆S
pchembl 6.16 ~691.8 nM
Mol. weight 467.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4547571
UniProt (similar protein)
Q9HXQ1
pchembl
6.160 (~691.8 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.46 Da
LogP (Crippen) 0.95
H-bond donors 5
H-bond acceptors 9
TPSA 166.41 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.10
Formula C₂₁H₁₇N₅O₆S

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 166.4
  • −1 ≤ LogP ≤ 5 0.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 467.5
  • LogP ≤ 5 0.95
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 166.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccc(CNC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc2nc[nH]c(=O)c12
InChI 
InChI=1S/C21H17N5O6S/c27-15-5-14(26(32)8-16(15)28)19(30)23-7-12-3-1-11(2-4-12)6-22-18(29)13-9-33-21-17(13)20(31)24-10-25-21/h1-5,8-10,28,32H,6-7H2,(H,22,29)(H,23,30)(H,24,25,31)
InChIKey 
SNGVPWMEHVBZGP-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)