Reaction Details
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Angiotensin-converting enzyme 2
Ligand
BDBM496901
Substrate
n/a
Meas. Tech.
veroE6 en ACE2 CPE assay
EC50
85±n/a nM
Citation
Owen, DR; Allerton, CM; Anderson, AS; Aschenbrenner, L; Avery, M; Berritt, S; Boras, B; Cardin, RD; Carlo, A; Coffman, KJ; Dantonio, A; Di, L; Eng, H; Ferre, R; Gajiwala, KS; Gibson, SA; Greasley, SE; Hurst, BL; Kadar, EP; Kalgutkar, AS; Lee, JC; Lee, JS; Liu, W; Mason, SW; Noell, S; Novak, JJ; Obach, RS; Ogilvie, K; Patel, NC; Pettersson, M; Rai, DK; Reese, MR; Sammons, MF; Sathish, JG; Singh, RS; Steppan, CM; Stewart, AE; Tuttle, JB; Updyke, L; Verhoest, PR; Wei, LQ; Yang, QY; Zhu, Y An oral SARS-CoV-2 Mpro inhibitor clinical candidate for the treatment of COVID-19 Science 374:1-13 (2021) More Info.:
Target
Name:
Angiotensin-converting enzyme 2
Synonyms:
ACE-related carboxypeptidase | ACE2 | ACE2_HUMAN | ACEH | Angiotensin-converting enzyme homolog | Angiotensin-converting enzyme-related carboxypeptidase | Metalloprotease MPROT15
Type:
Enzyme
Mol. Mass.:
92448.86
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
805
Sequence:
MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF
Inhibitor
Name:
BDBM496901
Synonyms:
science.abl4784, 5
Type:
Small organic molecule
Emp. Form.:
C29H34F3N5O5S
Mol. Mass.:
621.671
SMILES:
CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]([C@@H]1C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Structure:
