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Compile Data Set for Download or QSAR

Found 14588 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398475
PNG
(CHEMBL2179131)
Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O
Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1
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0.0170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398472
PNG
(CHEMBL2179138)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C
Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1
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0.0360n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
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](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120 -58.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
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](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant memapsin 2


J Med Chem 52: 2163-76 (2009)


Article DOI: 10.1021/jm900064c
BindingDB Entry DOI: 10.7270/Q2KS6RF1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231938
PNG
((2,5-dimethyloxazol-4-yl)methyl (R)-1-((4S,5S,7R)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(24(36)13-18(5)26(37)34-25(17(3)4)28(39)35-30(8,9)10)32-27(38)23(15-45(11,41)42)33-29(40)43-14-22-19(6)44-20(7)31-22/h16-18,21,23-25,36H,12-15H2,1-11H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t18-,21+,23+,24+,25+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
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](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
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
Show InChI InChI=1S/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+/m1/s1
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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
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
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](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
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](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300 -56.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
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](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant memapsin 2


J Med Chem 52: 2163-76 (2009)


Article DOI: 10.1021/jm900064c
BindingDB Entry DOI: 10.7270/Q2KS6RF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50155999
PNG
(CHEMBL363255 | Glu-Leu-Asp-Leu-(CHOH-CH2)-Ala-Ala-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N8O16/c1-22(2)17-29(49-43(66)31(20-36(59)60)51-42(65)30(18-23(3)4)50-40(63)27(46)13-15-34(55)56)38(61)33(54)21-47-25(7)39(62)53-37(24(5)6)44(67)48-28(14-16-35(57)58)41(64)52-32(45(68)69)19-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,47,54H,13-21,46H2,1-7H3,(H,48,67)(H,49,66)(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t25-,27-,28-,29-,30-,31-,32-,33?,37-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...


J Med Chem 54: 3081-5 (2011)


Article DOI: 10.1021/jm101568y
BindingDB Entry DOI: 10.7270/Q20C4W7T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Instituto de Biologia Experimental e Tecnol£gica

Curated by ChEMBL


Assay Description
Inhibition of active BACE1 (unknown origin)


J Med Chem 58: 5408-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152290
PNG
((2R,5S)-5-[(S)-2-((2R,4S,5S)-5-{(S)-2-[(S)-2-((S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)C[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N6O15/c1-23(2)17-31(48-43(63)33(22-38(58)59)50-42(62)32(18-24(3)4)49-41(61)29(46)13-15-36(54)55)34(52)19-26(7)40(60)51-39(25(5)6)44(64)47-30(14-16-37(56)57)35(53)21-28(45(65)66)20-27-11-9-8-10-12-27/h8-12,23-26,28-34,39,52H,13-22,46H2,1-7H3,(H,47,64)(H,48,63)(H,49,61)(H,50,62)(H,51,60)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t26-,28-,29+,30+,31+,32+,33+,34+,39+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128034
PNG
(4-[2-(5-{2-[2-(2-Amino-4-carboxy-butyrylamino)-4-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32?,33+,37+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398473
PNG
(CHEMBL2179137)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C
Show InChI InChI=1S/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398471
PNG
(CHEMBL2179140)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C
Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242250
PNG
(US9416129, 28)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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US Patent
0.5 -54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258899
PNG
(US9499502, 9)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C19H19Cl2FN4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-14(12)22)25-16(27)15-13(21)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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<0.5<-54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1
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<0.5<-54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258902
PNG
(US9499502, 9c)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H21F3N4O4S/c1-19(2)17(24)27-20(3,10-32(19,29)30)13-8-11(4-6-14(13)21)26-16(28)15-7-5-12(9-25-15)31-18(22)23/h4-9,18H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258897
PNG
(US9499502, 7)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F
Show InChI InChI=1S/C19H19ClF2N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258909
PNG
(US9499502, 9j)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/m0/s1
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...


US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258896
PNG
(US9499502, 6)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C20H20F4N4O3S/c1-18(2)17(25)28-19(3,10-32(18,30)31)13-8-12(5-6-14(13)21)27-16(29)15-7-4-11(9-26-15)20(22,23)24/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t19-/m0/s1
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468037
PNG
(CHEMBL4293298)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22FN7O2S/c1-13-19(25)20(34-3)29-23(28-13)32-10-17-21(33)31(2)22(27)30-24(17,12-32)18-8-16(11-35-18)15-6-4-5-14(7-15)9-26/h4-8,11,17H,10,12H2,1-3H3,(H2,27,30)/t17-,24-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468040
PNG
(CHEMBL4289763)
Show SMILES CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)c(C)n1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258893
PNG
(US9499502, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/m0/s1
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258904
PNG
(US9499502, 9e)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cnc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H19F4N5O3S/c1-17(2)16(24)28-18(3,9-32(17,30)31)11-6-10(4-5-12(11)20)27-15(29)13-7-26-14(8-25-13)19(21,22)23/h4-8H,9H2,1-3H3,(H2,24,28)(H,27,29)/t18-/m0/s1
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1
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0.790n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...


US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50267285
PNG
(CHEMBL445804 | tert-butyl (6S,9R,11S,12S,15S,18S)-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
Show InChI InChI=1S/C34H65N5O7S/c1-19(2)16-25(26(40)17-23(9)29(41)38-27(21(5)6)31(43)35-18-20(3)4)37-30(42)24(14-15-47-13)36-32(44)28(22(7)8)39-33(45)46-34(10,11)12/h19-28,40H,14-18H2,1-13H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)(H,39,45)/t23-,24+,25+,26+,27+,28+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant memapsin 2


J Med Chem 52: 2163-76 (2009)


Article DOI: 10.1021/jm900064c
BindingDB Entry DOI: 10.7270/Q2KS6RF1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM242270
PNG
(US9416129, 48)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1
Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/m0/s1
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US Patent
0.870 -52.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...


US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258892
PNG
(US9499502, 2)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F
Show InChI InChI=1S/C19H19F3N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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US Patent
0.900 -52.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335448
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1
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0.910n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...


US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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0.949 -52.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monit...


US Patent US9029362 (2015)


BindingDB Entry DOI: 10.7270/Q2X63KP6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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0.949n/an/an/an/an/an/a5.01n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...


US Patent US8940748 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81MM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317051
PNG
(CHEMBL1097345 | N-[(1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C33H41F2N5O6S2/c1-3-36-27-17-24(18-28(20-27)40-10-4-5-12-47(40,43)44)33(42)38-30(16-23-14-25(34)19-26(35)15-23)32(41)31-21-39(11-9-37-31)48(45,46)29-8-6-7-22(2)13-29/h6-8,13-15,17-20,30-32,36-37,41H,3-5,9-12,16,21H2,1-2H3,(H,38,42)/t30-,31+,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317050
PNG
(1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1S/C40H45F2N5O7S2/c1-26-9-8-12-35(17-26)56(53,54)46-15-13-43-37(25-46)38(48)36(20-28-18-32(41)24-33(42)19-28)45-40(50)31-21-30(39(49)44-27(2)29-10-4-3-5-11-29)22-34(23-31)47-14-6-7-16-55(47,51)52/h3-5,8-12,17-19,21-24,27,36-38,43,48H,6-7,13-16,20,25H2,1-2H3,(H,44,49)(H,45,50)/t27-,36+,37-,38+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300187
PNG
(CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/s1
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<1n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay


Bioorg Med Chem 18: 1711-23 (2010)


Article DOI: 10.1016/j.bmc.2009.12.051
BindingDB Entry DOI: 10.7270/Q2JH3M8X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307380
PNG
(CHEMBL589771 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H53F2N5O9S/c1-27(2)40(44(56)47-24-29-13-9-7-10-14-29)50-43(55)39(59-5)23-38(52)37(25-60-36-21-33(45)20-34(46)22-36)49-42(54)32-17-31(18-35(19-32)51(4)26-61(6,57)58)41(53)48-28(3)30-15-11-8-12-16-30/h7-22,27-28,37-40,52H,23-26H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t28-,37+,38+,39-,40+/m1/s1
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<1n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay


J Med Chem 53: 1458-64 (2010)


Article DOI: 10.1021/jm901168f
BindingDB Entry DOI: 10.7270/Q2DR2VKN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398683
PNG
(CHEMBL2178147)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)C(=O)c1cccc(F)c1
Show InChI InChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398688
PNG
(CHEMBL2178715)
Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317027
PNG
(CHEMBL1097321 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14-26(20-27)34(43)39-31(19-25-17-28(36)21-29(37)18-25)33(42)32-22-41(13-10-38-32)47(45,46)30-9-7-8-23(3)16-30/h7-9,14-18,20-21,31-33,38,42H,5-6,10-13,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317060
PNG
(CHEMBL1097353 | N-((1S,2S)-1-((R)-4-(benzylsulfony...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C35H42F2N4O6S/c1-23-13-26(18-27(14-23)35(44)41-11-6-9-30(41)21-47-2)34(43)39-31(17-25-15-28(36)19-29(37)16-25)33(42)32-20-40(12-10-38-32)48(45,46)22-24-7-4-3-5-8-24/h3-5,7-8,13-16,18-19,30-33,38,42H,6,9-12,17,20-22H2,1-2H3,(H,39,43)/t30-,31+,32-,33+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317058
PNG
(CHEMBL1097351 | N-((1S,2S)-1-((R)-4-(5-chlorothiop...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C32H37ClF2N4O6S2/c1-19-10-21(15-22(11-19)32(42)39-8-3-4-25(39)18-45-2)31(41)37-26(14-20-12-23(34)16-24(35)13-20)30(40)27-17-38(9-7-36-27)47(43,44)29-6-5-28(33)46-29/h5-6,10-13,15-16,25-27,30,36,40H,3-4,7-9,14,17-18H2,1-2H3,(H,37,41)/t25-,26+,27-,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM227970
PNG
(US10047098, 3)
Show SMILES COC[C@H]1C[C@H]2C(=O)N(C)C(=N)N[C@]2(CO1)c1cc(Oc2ncccc2F)c(F)cc1F
Show InChI InChI=1S/C21H21F3N4O4/c1-28-19(29)13-6-11(9-30-2)31-10-21(13,27-20(28)25)12-7-17(16(24)8-15(12)23)32-18-14(22)4-3-5-26-18/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H2,25,27)/t11-,13+,21-/m1/s1
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US Patent
1n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP Swed...


US Patent US10047098 (2018)


BindingDB Entry DOI: 10.7270/Q2V69MMC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM370640
PNG
(US10238743, Example 16)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)S1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-20-14-9-13(24-18(27)15-5-3-12(10-21)11-23-15)4-6-16(14)30-8-7-17(20)31(28,29)26(2)19(22)25-20/h3-6,9,11,17H,7-8H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20+/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)


BindingDB Entry DOI: 10.7270/Q2JQ13BX
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
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