Ligand profile

A4Y

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: VK055_0407 — acetolactate synthase, catabolic

Direct evidence PDB 5wdg UniProt P27696 Formula C₁₇H₂₈N₄O₁₁P₂S
Mol. weight 558.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
A4Y
PDB
5wdg
UniProt (this protein)
P27696
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 558.44 Da
LogP (Crippen) 0.37
H-bond donors 7
H-bond acceptors 12
TPSA 232.10 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 35
Fraction sp³ C 0.71
Formula C₁₇H₂₈N₄O₁₁P₂S

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 232.1
  • −1 ≤ LogP ≤ 5 0.37
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 558.4
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 232.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc2c(n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O)O
InChI 
InChI=1S/C17H28N4O11P2S/c1-9-12(5-6-31-34(29,30)32-33(26,27)28)35-17(16(4,25)15(3,24)14(22)23)20-13-11(8-21(9)17)7-18-10(2)19-13/h7,9,12,24-25H,5-6,8H2,1-4H3,(H,22,23)(H,29,30)(H,18,19,20)(H2,26,27,28)/t9-,12+,15+,16-,17-/m0/s1
InChIKey 
AMCOUTJLRZHMEE-PLEBXABZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
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 38

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

Ligand PDB entry

ChEMBL 37

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)