Ligand profile

CHEMBL2313155

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0407 — acetolactate synthase, catabolic

Via homolog UniProt P07342 Formula C₁₄H₁₈N₆O₇S
pchembl 7.50 ~31.6 nM
Mol. weight 414.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2313155
UniProt (similar protein)
P07342
pchembl
7.500 (~31.6 nM)
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.40 Da
LogP (Crippen) -0.09
H-bond donors 2
H-bond acceptors 11
TPSA 163.63 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.36
Formula C₁₄H₁₈N₆O₇S

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 163.6
  • −1 ≤ LogP ≤ 5 -0.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 414.4
  • LogP ≤ 5 -0.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 163.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChI 
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
InChIKey 
BGNQYGRXEXDAIQ-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 VK055_0407.

PDB 39

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

Ligand PDB entry

ChEMBL 36

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)