Ligand profile

CHEMBL245045

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₉H₁₇N₅O₃S₂
pchembl 7.06 ~87.1 nM
Mol. weight 427.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL245045
UniProt (similar protein)
Q9FBC5
pchembl
7.060 (~87.1 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.51 Da
LogP (Crippen) 3.41
H-bond donors 3
H-bond acceptors 6
TPSA 116.84 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₉H₁₇N₅O₃S₂

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 116.8
  • −1 ≤ LogP ≤ 5 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.5
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 116.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)sc2c1
InChI 
InChI=1S/C19H17N5O3S2/c1-29(26,27)13-7-8-14-16(9-13)28-19(23-14)24-18(25)21-11-17-20-10-15(22-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)(H2,21,23,24,25)
InChIKey 
KLRFOLXMDIPPKI-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)