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Target
Glutathione reductase
Ligand
BDBM50171443
Substrate
n/a
Meas. Tech.
ChEMBL_305846 (CHEMBL829587)
pH
7.4±n/a
IC50
477000±n/a nM
Comments
extracted
Citation
 Seefeldt, T; Dwivedi, C; Peitz, G; Herman, J; Carlson, L; Zhang, Z; Guan, X 2-Acetylamino-3-[4-(2-acetylamino-2-carboxyethylsulfanylcarbonylamino)- phenylcarbamoylsulfanyl]propionic acid and its derivatives as a novel class of glutathione reductase inhibitors. J Med Chem 48:5224-31 (2005) [PubMed]  Article 
Target
Name:
Glutathione reductase
Synonyms:
GLR1 | GSHR_YEAST
Type:
PROTEIN
Mol. Mass.:
53448.83
Organism:
Saccharomyces cerevisiae
Description:
ChEMBL_700053
Residue:
483
Sequence:
MLSATKQTFRSLQIRTMSTNTKHYDYLVIGGGSGGVASARRAASYGAKTLLVEAKALGGTCVNVGCVPKKVMWYASDLATRVSHANEYGLYQNLPLDKEHLTFNWPEFKQKRDAYVHRLNGIYQKNLEKEKVDVVFGWARFNKDGNVEVQKRDNTTEVYSANHILVATGGKAIFPENIPGFELGTDSDGFFRLEEQPKKVVVVGAGYIGIELAGVFHGLGSETHLVIRGETVLRKFDECIQNTITDHYVKEGINVHKLSKIVKVEKNVETDKLKIHMNDSKSIDDVDELIWTIGRKSHLGMGSENVGIKLNSHDQIIADEYQNTNVPNIYSLGDVVGKVELTPVAIAAGRKLSNRLFGPEKFRNDKLDYENVPSVIFSHPEAGSIGISEKEAIEKYGKENIKVYNSKFTAMYYAMLSEKSPTRYKIVCAGPNEKVVGLHIVGDSSAEILQGFGVAIKMGATKADFDNCVAIHPTSAEELVTMR
  
Inhibitor
Name:
BDBM50171443
Synonyms:
2-Acetylamino-3-{4-[4-(2-acetylamino-2-carboxy-ethylsulfanylcarbonylamino)-cyclohexylmethyl]-cyclohexylcarbamoylsulfanyl}-propionic acid | CHEMBL361887
Type:
Small organic molecule
Emp. Form.:
C25H40N4O8S2
Mol. Mass.:
588.737
SMILES:
CC(=O)NC(CSC(=O)NC1CCC(CC2CCC(CC2)NC(=O)SCC(NC(C)=O)C(O)=O)CC1)C(O)=O |(3.13,-5.44,;1.78,-6.21,;1.78,-7.75,;.45,-5.44,;.45,-3.9,;1.78,-3.13,;3.13,-3.9,;4.46,-3.13,;4.46,-1.59,;5.79,-3.9,;7.14,-3.13,;7.14,-1.59,;8.48,-.82,;9.81,-1.61,;11.15,-.84,;12.48,-1.61,;12.46,-3.16,;13.79,-3.93,;15.13,-3.17,;15.14,-1.63,;13.81,-.85,;16.45,-3.97,;17.78,-3.18,;17.78,-1.64,;19.12,-3.95,;20.45,-3.18,;21.79,-3.95,;21.79,-5.49,;20.45,-6.26,;19.12,-5.49,;20.45,-7.8,;23.12,-3.17,;24.45,-3.94,;23.12,-1.63,;9.8,-3.15,;8.47,-3.9,;-.88,-3.13,;-2.21,-3.9,;-.88,-1.59,)|
Structure:
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