Target
Caspase-2
Ligand
BDBM513874
Substrate
n/a
Meas. Tech.
ChEMBL_2249160 (CHEMBL5163370)
IC50
>100000±n/a nM
Citation
 Unoh, YUehara, SNakahara, KNobori, HYamatsu, YYamamoto, SMaruyama, YTaoda, YKasamatsu, KSuto, TKouki, KNakahashi, AKawashima, SSanaki, TToba, SUemura, KMizutare, TAndo, SSasaki, MOrba, YSawa, HSato, ASato, TKato, TTachibana, 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:
Caspase-2
Synonyms:
CASP-2 | CASP2 | CASP2_HUMAN | Caspase-2 subunit p12 | Caspase-2 subunit p13 | Caspase-2 subunit p18 | ICH-1 protease | ICH-1L/1S | ICH1 | NEDD-2 | NEDD2 | Neural precursor cell expressed developmentally down-regulated protein 2
Type:
Enzyme
Mol. Mass.:
50688.29
Organism:
Human
Description:
P42575
Residue:
452
Sequence:
MAAPSAGSWSTFQHKELMAADRGRRILGVCGMHPHHQETLKKNRVVLAKQLLLSELLEHLLEKDIITLEMRELIQAKVGSFSQNVELLNLLPKRGPQAFDAFCEALRETKQGHLEDMLLTTLSGLQHVLPPLSCDYDLSLPFPVCESCPLYKKLRLSTDTVEHSLDNKDGPVCLQVKPCTPEFYQTHFQLAYRLQSRPRGLALVLSNVHFTGEKELEFRSGGDVDHSTLVTLFKLLGYDVHVLCDQTAQEMQEKLQNFAQLPAHRVTDSCIVALLSHGVEGAIYGVDGKLLQLQEVFQLFDNANCPSLQNKPKMFFIQACRGDETDRGVDQQDGKNHAGSPGCEESDAGKEKLPKMRLPTRSDMICGYACLKGTAAMRNTKRGSWYIEALAQVFSERACDMHVADMLVKVNALIKDREGYAPGTEFHRCKEMSEYCSTLCRHLYLFPGHPPT
  
Inhibitor
Name:
BDBM513874
Synonyms:
bioRxiv20220126.477782, S-217622 | bioRxiv20220126.477782, Screening Hit 2
Type:
Small organic molecule
Emp. Form.:
C22H17ClF3N9O2
Mol. Mass.:
531.878
SMILES:
Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Structure:
Search PDB for entries with ligand similarity: