Ligand profile

G8G

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

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog PDB 6del UniProt A0A1D8PJF9 Formula C₁₂H₂₀N₄O₈P₂S
Mol. weight 442.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
G8G
PDB
6del
UniProt (similar protein)
A0A1D8PJF9
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.33 Da
LogP (Crippen) 1.10
H-bond donors 5
H-bond acceptors 9
TPSA 185.40 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 27
Fraction sp³ C 0.42
Formula C₁₂H₂₀N₄O₈P₂S

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 185.4
  • −1 ≤ LogP ≤ 5 1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.3
  • LogP ≤ 5 1.10
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 185.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O)O)\S)/C
InChI 
InChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8-
InChIKey 
ODQNREFTECDKDB-FLIBITNWSA-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
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 21

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)