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Target
Chymotrypsinogen B2
Ligand
BDBM513874
Substrate
n/a
Meas. Tech.
ChEMBL_2249161 (CHEMBL5163371)
IC50
>100000±n/a nM
Citation
 Unoh, Y; Uehara, S; Nakahara, K; Nobori, H; Yamatsu, Y; Yamamoto, S; Maruyama, Y; Taoda, Y; Kasamatsu, K; Suto, T; Kouki, K; Nakahashi, A; Kawashima, S; Sanaki, T; Toba, S; Uemura, K; Mizutare, T; Ando, S; Sasaki, M; Orba, Y; Sawa, H; Sato, A; Sato, T; Kato, T; Tachibana, Y Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19. J Med Chem 65:6499-6512 (2022) [PubMed] 
Target
Name:
Chymotrypsinogen B2
Synonyms:
Chymotrypsin B2 chain A | Chymotrypsin B2 chain B | Chymotrypsin B2 chain C | 3.4.21.1 | Chymotrypsinogen B2 | CTRB2_HUMAN | CTRB2
Type:
PROTEIN
Mol. Mass.:
27926.36
Organism:
Human
Description:
ChEMBL_119704
Residue:
263
Sequence:
MAFLWLLSCWALLGTTFGCGVPAIHPVLSGLSRIVNGEDAVPGSWPWQVSLQDKTGFHFCGGSLISEDWVVTAAHCGVRTSDVVVAGEFDQGSDEENIQVLKIAKVFKNPKFSILTVNNDITLLKLATPARFSQTVSAVCLPSADDDFPAGTLCATTGWGKTKYNANKTPDKLQQAALPLLSNAECKKSWGRRITDVMICAGASGVSSCMGDSGGPLVCQKDGAWTLVGIVSWGSRTCSTTTPAVYARVAKLIPWVQKILAAN
  
Inhibitor
Name:
BDBM513874
Synonyms:
bioRxiv20220126.477782, Screening Hit 2 | bioRxiv20220126.477782, S-217622
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Structure:
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