Reaction Details Report a problem with these data
Target
Furin
Ligand
BDBM50601714
Substrate
n/a
Meas. Tech.
ChEMBL_2237971 (CHEMBL5151867)
Ki
0.491000±n/a nM
Citation
 Osman, EEA; Rehemtulla, A; Neamati, N Why All the Fury over Furin? J Med Chem 65:2747-2784 (2022) [PubMed] 
Target
Name:
Furin
Synonyms:
FUR | FURIN | FURIN_HUMAN | Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA | PACE | PCSK3
Type:
Enzyme Catalytic Domain
Mol. Mass.:
86676.01
Organism:
Homo sapiens (Human)
Description:
P09958
Residue:
794
Sequence:
MELRPWLLWVVAATGTLVLLAADAQGQKVFTNTWAVRIPGGPAVANSVARKHGFLNLGQIFGDYYHFWHRGVTKRSLSPHRPRHSRLQREPQVQWLEQQVAKRRTKRDVYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTAPEGLPVPPESSGCKTLTSSQACVVCEEGFSLHQKSCVQHCPPGFAPQVLDTHYSTENDVETIRASVCAPCHASCATCQGPALTDCLSCPSHASLDPVEQTCSRQSQSSRESPPQQQPPRLPPEVEAGQRLRAGLLPSHLPEVVAGLSCAFIVLVFVTVFLVLQLRSGFSFRGVKVYTMDRGLISYKGLPPEAWQEECPSDSEEDEGRGERTAFIKDQSAL
  
Inhibitor
Name:
BDBM50601714
Synonyms:
CHEMBL5202985
Type:
Small organic molecule
Emp. Form.:
C48H86N18O7
Mol. Mass.:
1027.3128
SMILES:
CC(C)(C)[C@@H]1NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCNC(=O)CCN2CCN(CC2)CCC(=O)NCCCC[C@H](NC1=O)C(=O)NCc1ccc(cc1)C(N)=N |r,wU:56.56,30.31,wD:19.19,8.8,4.3,(.59,-.95,;-.9,-.55,;-1.74,-2.02,;-.5,-2.04,;-1.3,.94,;-2.63,1.72,;-3.95,.94,;-5.28,1.64,;-3.95,-.62,;-2.62,-1.39,;-2.62,-2.93,;-1.29,-3.7,;-1.29,-5.24,;.05,-6.01,;.05,-7.55,;1.38,-5.24,;-5.28,-1.4,;-5.83,-2.89,;-4.97,-4.14,;-7.39,-2.89,;-8.17,-4.22,;-7.39,-5.54,;-8.17,-6.87,;-7.39,-8.27,;-8.17,-9.6,;-9.73,-9.6,;-7.39,-10.93,;-7.94,-1.48,;-9.34,-.7,;-9.34,.86,;-10.59,-1.48,;-10.59,-3.04,;-11.99,-.78,;-11.99,.78,;-10.67,1.56,;-10.67,3.12,;-9.34,3.9,;-9.42,5.46,;-10.75,6.24,;-8.09,6.24,;-8.09,7.81,;-6.76,8.59,;-6.76,10.15,;-5.44,10.93,;-4.11,10.15,;-4.11,8.59,;-5.44,7.81,;-2.78,10.93,;-1.46,10.23,;-1.46,8.66,;-2.78,7.88,;-.05,7.88,;1.2,8.66,;2.6,7.96,;2.6,6.4,;1.28,5.62,;1.28,4.06,;-.05,3.28,;.03,1.72,;1.35,.94,;2.68,3.28,;2.68,1.72,;4.01,4.06,;5.35,3.3,;6.67,4.08,;6.66,5.62,;7.99,6.4,;9.33,5.64,;9.34,4.11,;8.02,3.32,;10.66,6.41,;11.99,5.64,;10.66,7.95,)|
Structure:
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