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BDBM50302841 CHEMBL571860::N-((2S,3R)-4-(1-(3-tert-butylphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide::N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide

SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C

InChI Key: InChIKey=RJXIEHBFRZLGTH-TWKOHBGMNA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50302841   
Target
(Institution)
LigandTarget
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
Cathepsin D


(Homo sapiens (human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
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n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
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PubMed
n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
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n/an/a 24n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
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n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 purified from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/s2
PDB
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AffyNet 
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Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)