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Target
Prothrombin
Ligand
BDBM513874
Substrate
n/a
Meas. Tech.
ChEMBL_2249166 (CHEMBL5163376)
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:
Prothrombin
Synonyms:
Activation peptide fragment 1 | Activation peptide fragment 2 | Coagulation factor II | F2 | Prothrombin precursor | THRB_HUMAN | Thrombin heavy chain | Thrombin light chain
Type:
Protein
Mol. Mass.:
70029.57
Organism:
Homo sapiens (Human)
Description:
P00734
Residue:
622
Sequence:
MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
  
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:
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