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BDBM50042296 CHEMBL3352906

SMILES: CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C

InChI Key: InChIKey=GUFJTLQVFGVMAQ-OWNPPLDZNA-N

Data: 3 KI

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 3 hits for monomerid = 50042296   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50042296
PNG
(CHEMBL3352906)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r|
Show InChI InChI=1/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.25n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50042296
PNG
(CHEMBL3352906)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r|
Show InChI InChI=1/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50042296
PNG
(CHEMBL3352906)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r|
Show InChI InChI=1/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
71n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair