Ligand profile

CHEMBL2269024

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt C0L093 Formula C₁₆H₁₄N₆O₂S
pchembl 7.49 ~32.4 nM
Mol. weight 354.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2269024
UniProt (similar protein)
C0L093
pchembl
7.490 (~32.4 nM)
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.40 Da
LogP (Crippen) 2.09
H-bond donors 1
H-bond acceptors 7
TPSA 102.14 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.12
Formula C₁₆H₁₄N₆O₂S

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 102.1
  • −1 ≤ LogP ≤ 5 2.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 2.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 102.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1
InChI 
InChI=1S/C16H14N6O2S/c1-10-9-11(2)22-15(18-10)19-16(20-22)25(23,24)21-13-7-3-5-12-6-4-8-17-14(12)13/h3-9,21H,1-2H3
InChIKey 
HFOXYAPCRUPHDA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00205' 'PF02775' 'PF02776

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_00081.

PDB 22

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

Ligand PDB entry

ChEMBL 35

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)