Ligand profile

5GY

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

Bound to: VK055_0407 — acetolactate synthase, catabolic

Direct evidence PDB 5dx6 UniProt P27696 Formula C₁₄H₂₂FN₄O₈P₂S⁺
Mol. weight 487.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5GY
PDB
5dx6
UniProt (this protein)
P27696
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.36 Da
LogP (Crippen) 0.84
H-bond donors 5
H-bond acceptors 9
TPSA 189.20 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₁₄H₂₂FN₄O₈P₂S⁺

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 189.2
  • −1 ≤ LogP ≤ 5 0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 487.4
  • LogP ≤ 5 0.84
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 189.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CF)O)CCOP(=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C14H21FN4O8P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)5-15)19(8)7-10-6-17-9(2)18-13(10)16/h6,11,20H,3-5,7H2,1-2H3,(H4-,16,17,18,21,22,23,24,25)/p+1/t11-/m1/s1
InChIKey 
RCUDZGRKYWDHTO-LLVKDONJSA-O

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)