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BDBM50513160 CHEMBL4456644

SMILES: OC(=O)C(F)(F)F.COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C

InChI Key: InChIKey=PERZYJOADGZMCX-AHTHUQNJSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50513160   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50513160
PNG
(CHEMBL4456644)
Show SMILES OC(=O)C(F)(F)F.COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:8|
Show InChI InChI=1S/C44H66N6O6.C2HF3O2/c1-27(2)21-35(47-43(54)36(22-28(3)4)48-44(55)41(29(5)6)49(7)8)42(53)46-32(23-30-15-11-10-12-16-30)19-20-39(51)50-37(38(56-9)25-40(50)52)24-31-26-45-34-18-14-13-17-33(31)34;3-2(4,5)1(6)7/h13-14,17-20,25-30,32,35-37,41,45H,10-12,15-16,21-24H2,1-9H3,(H,46,53)(H,47,54)(H,48,55);(H,6,7)/b20-19+;/t32-,35+,36+,37+,41+;/m1./s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.57E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as su...


J Med Chem 62: 5562-5578 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00504
More data for this
Ligand-Target Pair
Falcipain 2


(Plasmodium falciparum)
BDBM50513160
PNG
(CHEMBL4456644)
Show SMILES OC(=O)C(F)(F)F.COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:8|
Show InChI InChI=1S/C44H66N6O6.C2HF3O2/c1-27(2)21-35(47-43(54)36(22-28(3)4)48-44(55)41(29(5)6)49(7)8)42(53)46-32(23-30-15-11-10-12-16-30)19-20-39(51)50-37(38(56-9)25-40(50)52)24-31-26-45-34-18-14-13-17-33(31)34;3-2(4,5)1(6)7/h13-14,17-20,25-30,32,35-37,41,45H,10-12,15-16,21-24H2,1-9H3,(H,46,53)(H,47,54)(H,48,55);(H,6,7)/b20-19+;/t32-,35+,36+,37+,41+;/m1./s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as s...


J Med Chem 62: 5562-5578 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00504
More data for this
Ligand-Target Pair