Ligand profile

CHEMBL237639

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₂₀H₁₇N₅OS₂
pchembl 7.43 ~37.2 nM
Mol. weight 407.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL237639
UniProt (similar protein)
Q9FBC5
pchembl
7.430 (~37.2 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.52 Da
LogP (Crippen) 5.01
H-bond donors 3
H-bond acceptors 5
TPSA 82.70 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₂₀H₁₇N₅OS₂

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 82.7
  • −1 ≤ LogP ≤ 5 5.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 407.5
  • LogP ≤ 5 5.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 82.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1
InChI 
InChI=1S/C20H17N5OS2/c26-19(22-12-17-21-11-16(24-17)14-7-3-1-4-8-14)25-20-23-13-18(28-20)27-15-9-5-2-6-10-15/h1-11,13H,12H2,(H,21,24)(H2,22,23,25,26)
InChIKey 
JLECXGJGBGFQLF-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
PF03060

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_05517.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 14

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)