Reaction Details Report a problem with these data
Target
Angiotensin-converting enzyme
Ligand
BDBM21489
Substrate
BDBM21490
Meas. Tech.
Enzyme Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
>100000±n/a nM
Citation
Dales, NA; Gould, AE; Brown, JA; Calderwood, EF; Guan, B; Minor, CA; Gavin, JM; Hales, P; Kaushik, VK; Stewart, M; Tummino, PJ; Vickers, CS; Ocain, TD; Patane, MA Substrate-based design of the first class of angiotensin-converting enzyme-related carboxypeptidase (ACE2) inhibitors. J Am Chem Soc 124:11852-3 (2002) [PubMed] Article
Target
Name:
Angiotensin-converting enzyme
Synonyms:
ACE | Peptidyl-dipeptidase A
Type:
Enzyme
Mol. Mass.:
150545.88
Organism:
Sus scrofa (pig)
Description:
A1YQ85
Residue:
1309
Sequence:
MGAAPGRRWPWPPLLPLLLMLLLPPPPLPVALALDSALQPGNFTADEAGAEDFAQSFNSSSEQVLFQSTAASWAHDTNITEENARRQEEAALISQEFSEVWGQKAKALYDPIWQNFTSRTPRRIIGVVRTLGSANLPGKRQQYNSLLSNMTRIYSTARVCFPNKTATCWSLDPELTNILATSRSYTLLLYAWEGWHNAAGIPLKPLYQDFTALSNEAYKQDGFSDTGAYWRSLYDSPTFTEDLERLYHQLEPLYLNLHAYVRRALHRQYGDRFINLRGPIPAHLLGNMWAQSWNNIYDMVVPFPGKPSLDVTSAMVQKGWNVTHMFRVAEEFFTSLGLLPMPPEFWAESMLEKPSDRREVVCHASAWDFYNRKDFRIKQCTQVTIDQLSTVHHEMGHVQYYLQYKDRHVSLRRGANPGFHEAIGDVLALSVSTPAHLHKIGLLDHVTSDWESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSLYNYDWWYLRTKYQGVCPPVVRNETHFDAGAKYHVPNVTPYIRYFVSFILQFQFHQALCKEAGHQGPLHQCDIYQSTRAGAKLRAVLQAGFSRPWQEVLKDMVGSGALDAQPLLDYFQPVTQWLEEQNQRSGDILGWPEYQWRPPMPDNYPEGIDLVSDEAEASKFVEEYDRRSQVVLNEYAEANWDYNTNITAEGSKRVLEKSTQMANHTVKYGIWARKFDVANIQNFTLKRMIKKIQDLERAALPFKELEEYNQILLDMETAYSVASVCHANSTCLQLEPDLTNLMATSRSYEELLWAWKGWRDKVGRAILPYFPKYVELTNKAARLNGYEDGGDAWRAAYEMPFLEQELEQLFQELQPLYLNLHAYVRRALHHHYGPEHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSASKMDASEAMINQGWTPQRMFKEADNFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDFFNGKDFRIKQCTTVNMEDLVVAHHEMGHIQYFMQYKDLPVTFREGANPGFHEAIGDVLVLSVSTPKHLRSINLLKSEDDGYEEDINFLMKMALDKVAFVPFSYLVDQWRWRVFDRSITKENYNQEWWSLRLKYQGLCPPVARSQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHKGPLHKCDIYQSKEAGRRLADAMKLGLSKPWPEAMQLITGQPNVSASAMMTYFKPLLDWLVTENGRHGEKLGWPQYSWTPNSARLEGSFAGTGRVNFLGLNLEEQQARVGQWVLLFLGVTLLVATMGLTQRLFSIRHQILRRTHRGPQFGSEVELRHS
Inhibitor
Name:
BDBM21489
Synonyms:
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid | 2-(1-carboxy-2-(3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl)ethylamino)-4-methylpentanoic acid | CHEMBL429844 | MLN 4760 | MLN-4760 | MLN4760
Type:
Small organic molecule
Emp. Form.:
C19H23Cl2N3O4
Mol. Mass.:
428.31
SMILES:
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O |r|