Reaction Details Report a problem with these data
Target
Proprotein convertase subtilisin/kexin type 9
Ligand
BDBM50609098
Substrate
n/a
Meas. Tech.
ChEMBL_2276373
IC50
1830±n/a nM
Citation
 Ahamad, S; Bhat, SA Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment. J Med Chem 65:15513-15539 (2022) [PubMed] 
Target
Name:
Proprotein convertase subtilisin/kexin type 9
Synonyms:
NARC-1 | NARC1 | Neural apoptosis-regulated convertase 1 | PC9 | PCSK9 | PCSK9_HUMAN | Proprotein convertase 9 | Proprotein convertase subtilisin/kexin type 9 | Proprotein convertase subtilisin/kexin type 9 (PCSK9) | Subtilisin/kexin type 9 | Subtilisin/kexin-like protease PC9
Type:
Enzyme
Mol. Mass.:
74286.93
Organism:
Homo sapiens (Human)
Description:
Q8NBP7
Residue:
692
Sequence:
MGTVSSRRSWWPLPLLLLLLLLLGPAGARAQEDEDGDYEELVLALRSEEDGLAEAPEHGTTATFHRCAKDPWRLPGTYVVVLKEETHLSQSERTARRLQAQAARRGYLTKILHVFHGLLPGFLVKMSGDLLELALKLPHVDYIEEDSSVFAQSIPWNLERITPPRYRADEYQPPDGGSLVEVYLLDTSIQSDHREIEGRVMVTDFENVPEEDGTRFHRQASKCDSHGTHLAGVVSGRDAGVAKGASMRSLRVLNCQGKGTVSGTLIGLEFIRKSQLVQPVGPLVVLLPLAGGYSRVLNAACQRLARAGVVLVTAAGNFRDDACLYSPASAPEVITVGATNAQDQPVTLGTLGTNFGRCVDLFAPGEDIIGASSDCSTCFVSQSGTSQAAAHVAGIAAMMLSAEPELTLAELRQRLIHFSAKDVINEAWFPEDQRVLTPNLVAALPPSTHGAGWQLFCRTVWSAHSGPTRMATAVARCAPDEELLSCSSFSRSGKRRGERMEAQGGKLVCRAHNAFGGEGVYAIARCCLLPQANCSVHTAPPAEASMGTRVHCHQQGHVLTGCSSHWEVEDLGTHKPPVLRPRGQPNQCVGHREASIHASCCHAPGLECKVKEHGIPAPQEQVTVACEEGWTLTGCSALPGTSHVLGAYAVDNTCVVRSRDVSTTGSTSEGAVTAVAICCRSRHLAQASQELQ
  
Inhibitor
Name:
BDBM50609098
Synonyms:
CHEMBL5278470
Type:
Small organic molecule
Emp. Form.:
C73H118N20O13
Mol. Mass.:
1483.8442
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(CC1)c1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r,wU:2.2,87.91,8.8,29.29,45.45,wD:4.75,95.99,79.83,20.20,37.37,(3.98,-5,;3.98,-3.46,;5.31,-2.7,;6.64,-3.46,;5.31,-1.16,;3.98,-.39,;2.64,-1.16,;2.64,-2.7,;1.31,-.39,;1.31,1.15,;2.64,1.92,;2.64,3.46,;3.98,4.23,;3.98,5.77,;5.31,6.54,;6.64,5.77,;5.31,8.08,;-.02,-1.16,;-1.36,-.39,;-1.36,1.15,;-2.69,-1.16,;-2.69,-2.7,;-1.36,-3.46,;-1.36,-5.01,;-.02,-5.77,;-.02,-7.32,;-4.03,-.39,;-5.36,-1.16,;-5.36,-2.7,;-6.69,-.39,;-6.69,1.15,;-5.36,1.92,;-5.36,3.46,;-4.03,1.15,;-8.03,-1.16,;-9.31,-.39,;-9.31,1.15,;-10.64,-1.16,;-10.64,-2.7,;-9.31,-3.46,;-8.03,-2.7,;-9.31,-5,;-11.98,-.39,;-13.31,-1.16,;-13.31,-2.7,;-14.65,-.39,;-14.65,1.15,;-13.31,1.92,;-11.93,1.31,;-10.9,2.43,;-11.67,3.77,;-11.21,5.26,;-12.23,6.39,;-13.72,6.08,;-14.18,4.59,;-13.16,3.46,;-15.98,-1.16,;-17.31,-.39,;-17.31,1.15,;-18.65,-1.16,;-18.65,.38,;-18.65,-2.7,;-19.98,-3.47,;-21.32,-2.69,;-21.32,-1.15,;-19.98,-.38,;-22.65,-3.46,;-22.65,-5.01,;-23.98,-5.77,;-25.32,-5,;-25.32,-3.47,;-23.99,-2.69,;6.64,-.39,;6.64,1.15,;7.98,-1.16,;9.31,-.39,;10.65,-1.16,;10.65,-2.7,;11.98,-.39,;13.31,-1.16,;13.31,-2.7,;14.65,-3.46,;14.65,-5,;15.98,-2.7,;14.65,-.39,;14.65,1.15,;15.98,-1.16,;17.32,-.39,;17.32,1.15,;18.65,1.92,;18.65,3.46,;19.98,1.15,;18.65,-1.16,;18.65,-2.7,;19.98,-.39,;21.32,-1.16,;21.32,-2.7,;22.65,-3.46,;22.65,-5,;23.98,-5.77,;23.98,-7.31,;22.65,-8.08,;25.32,-8.08,;22.65,-.39,;23.99,-1.16,;22.65,1.15,)|
Structure:
Search PDB for entries with ligand similarity: