Ligand profile

GG6

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

Bound to: KP13_01121 — UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Via homolog PDB 2rl2 UniProt P45025 Formula C₃H₉O₅P
Mol. weight 156.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GG6
PDB
2rl2
UniProt (similar protein)
P45025
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 156.07 Da
LogP (Crippen) -1.14
H-bond donors 4
H-bond acceptors 3
TPSA 97.99 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₃H₉O₅P

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 98.0
  • −1 ≤ LogP ≤ 5 -1.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 156.1
  • LogP ≤ 5 -1.14
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]([C@@H](O)P(=O)(O)O)O
InChI 
InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)/t2-,3-/m0/s1
InChIKey 
MXMXXUIOCREOTJ-HRFVKAFMSA-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
PF00275

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_01121.

PDB 17

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

Ligand PDB entry

ChEMBL 6

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)