Ligand profile

BWR

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q9HXQ1 Formula C₂₀H₂₃N₅O₂S
pchembl 7.04 ~91.2 nM
Mol. weight 397.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BWR
UniProt (similar protein)
Q9HXQ1
pchembl
7.040 (~91.2 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 397.50 Da
LogP (Crippen) 1.84
H-bond donors 3
H-bond acceptors 6
TPSA 104.11 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.35
Formula C₂₀H₂₃N₅O₂S

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 104.1
  • −1 ≤ LogP ≤ 5 1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 397.5
  • LogP ≤ 5 1.84
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CCC(CC4)N
InChI 
InChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)
InChIKey 
ONQHIHGODGGUGU-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)