Ligand profile

MGI

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

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog PDB 2za0 UniProt Q9CPU0 Formula C₁₆H₁₆O₆
Mol. weight 304.30 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
MGI
PDB
2za0
UniProt (similar protein)
Q9CPU0
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.30 Da
LogP (Crippen) 3.00
H-bond donors 3
H-bond acceptors 6
TPSA 96.22 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₆O₆

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 96.2
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 96.2
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
InChI 
InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
InChIKey 
BLXSEOJIXHWXQJ-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
PF00903

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_05149.

PDB 15

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

Ligand PDB entry

ChEMBL 61

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)