Ligand profile

CHEMBL235273

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₂₁H₁₇N₅O₃S₂
pchembl 7.01 ~97.7 nM
Mol. weight 451.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL235273
UniProt (similar protein)
Q9FBC5
pchembl
7.010 (~97.7 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.53 Da
LogP (Crippen) 4.70
H-bond donors 4
H-bond acceptors 6
TPSA 120.00 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.05
Formula C₂₁H₁₇N₅O₃S₂

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 120.0
  • −1 ≤ LogP ≤ 5 4.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 451.5
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 120.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)O)cc2)s1
InChI 
InChI=1S/C21H17N5O3S2/c27-19(28)14-6-8-15(9-7-14)30-18-12-24-21(31-18)26-20(29)23-11-17-22-10-16(25-17)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,22,25)(H,27,28)(H2,23,24,26,29)
InChIKey 
BZPZQNPVPBQURJ-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)