Ligand profile

6R5

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3208 — acetolactate synthase, large subunit, biosynthetic type

Via homolog PDB 5k6r UniProt P17597 Formula C₁₂H₁₄N₄O₇S₂
Mol. weight 390.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6R5
PDB
5k6r
UniProt (similar protein)
P17597
Target protein
VK055_3208

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.40 Da
LogP (Crippen) -0.31
H-bond donors 1
H-bond acceptors 11
TPSA 138.59 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.33
Formula C₁₂H₁₄N₄O₇S₂

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 138.6
  • −1 ≤ LogP ≤ 5 -0.31
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 390.4
  • LogP ≤ 5 -0.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 138.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C
InChI 
InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
InChIKey 
XSKZXGDFSCCXQX-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
PDB
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_3208.

PDB 13

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

Ligand PDB entry

ChEMBL 38

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)