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Compile Data Set for Download or QSAR

Found 37 hits of Enz. Inhib. data with enzyme = 'Beta-secretase 1' and Substrate = 'Fluorogenic Substrate'   
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))
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 -14.1n/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))
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 -13.5n/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))
BDBM16259
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
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1.10 -12.7n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60 -12.5n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60 -12.5n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM16257
PNG
(1-N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-N-[(1...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NCc1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C34H54N6O8S/c1-18(2)12-27(29(41)13-21(7)31(42)39-30(19(3)4)34(45)36-20(5)6)38-33(44)25-14-24(15-26(16-25)40(10)49(11,46)47)32(43)35-17-28-22(8)48-23(9)37-28/h14-16,18-21,27,29-30,41H,12-13,17H2,1-11H3,(H,35,43)(H,36,45)(H,38,44)(H,39,42)/t21-,27+,29+,30+/m1/s1
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1.80 -12.4n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
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)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5 -12.2n/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))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
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)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5 -12.2n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(C)cc1C)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/C30H54N6O6S/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(15-43-10)33-30(41)42-16-36-22(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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4.40 -11.9n/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))
BDBM16777
PNG
(Substrate-based BACE-1 inhibitor, 16 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H60N6O8/c1-20(2)16-25(27(43)17-23(7)31(45)41-29(21(3)4)33(47)38-19-24-14-12-11-13-15-24)39-32(46)26(18-28(37)44)40-34(48)30(22(5)6)42-35(49)50-36(8,9)10/h11-15,20-23,25-27,29-30,43H,16-19H2,1-10H3,(H2,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t23-,25+,26+,27+,29+,30+/m1/s1
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5.90 -11.7n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16781
PNG
(Substrate-based BACE-1 inhibitor, 23 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O9S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-52(11,49)50)39-35(47)31(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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8 -11.5n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16779
PNG
(Substrate-based BACE-1 inhibitor, 18 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O9S/c1-21(2)17-26(28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25)38-32(44)27(20-51(11,48)49)39-34(46)30(23(5)6)41-35(47)50-36(8,9)10/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24-,26+,27+,28+,29+,30+/m1/s1
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9.40 -11.4n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16251
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1S)-1-{[(...)
Show SMILES CSCC[C@H](NC(=O)OCn1nc(C)cc1C)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)NCc1ccccc1
Show InChI InChI=1S/C34H54N6O6S/c1-21(2)16-28(36-32(43)27(14-15-47-8)37-34(45)46-20-40-25(7)18-24(6)39-40)29(41)17-23(5)31(42)38-30(22(3)4)33(44)35-19-26-12-10-9-11-13-26/h9-13,18,21-23,27-30,41H,14-17,19-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,45)(H,38,42)/t23-,27+,28+,29+,30+/m1/s1
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14 -11.1n/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))
BDBM16270
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC\C=C\CCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H60N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h8,10-13,15-16,23-26,28-30,32-33,45H,9,14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/b13-8+/t26-,28+,29+,30+,32+,33+/m1/s1
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14.2 -11.1n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16271
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
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25.1 -10.8n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16263
PNG
(amide-urethane derived inhibitor 12a | prop-2-en-1...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC=C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H60N6O8/c1-10-17-39-31(46)21-29(42-37(50)33(25(7)8)44-38(51)52-18-11-2)35(48)41-28(19-23(3)4)30(45)20-26(9)34(47)43-32(24(5)6)36(49)40-22-27-15-13-12-14-16-27/h10-16,23-26,28-30,32-33,45H,1-2,17-22H2,3-9H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
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26.6 -10.7n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16262
PNG
(1-N-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-3-N-[(...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NC(C)c1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C35H56N6O8S/c1-18(2)13-28(29(42)14-21(7)32(43)40-30(19(3)4)35(46)36-20(5)6)39-34(45)26-15-25(16-27(17-26)41(11)50(12,47)48)33(44)37-22(8)31-23(9)49-24(10)38-31/h15-22,28-30,42H,13-14H2,1-12H3,(H,36,46)(H,37,44)(H,39,45)(H,40,43)/t21-,22?,28+,29+,30+/m1/s1
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27 -10.7n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16267
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC\C=C\CCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H58N6O8/c1-22(2)18-27(29(44)19-25(7)33(46)42-31(23(3)4)35(48)39-21-26-14-10-8-11-15-26)40-34(47)28-20-30(45)38-16-12-9-13-17-51-37(50)43-32(24(5)6)36(49)41-28/h8-12,14-15,22-25,27-29,31-32,44H,13,16-21H2,1-7H3,(H,38,45)(H,39,48)(H,40,47)(H,41,49)(H,42,46)(H,43,50)/b12-9+/t25-,27+,28+,29+,31+,32+/m1/s1
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28.4 -10.7n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16772
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27+,30+/m1/s1
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36 -10.6n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16778
PNG
(Substrate-based BACE-1 inhibitor, 17 | tert-butyl ...)
Show SMILES CSC[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)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O7S/c1-21(2)17-26(38-32(44)27(20-49-11)39-34(46)30(23(5)6)41-35(47)48-36(8,9)10)28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24-,26+,27+,28+,29+,30+/m1/s1
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50.1 -10.4n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16256
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CCCNC(=O)c1cc(cc(c1)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)NC(C)C)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H53N5O7S/c1-11-12-32-29(39)22-15-23(17-24(16-22)36(9)44(10,42)43)30(40)34-25(13-18(2)3)26(37)14-21(8)28(38)35-27(19(4)5)31(41)33-20(6)7/h15-21,25-27,37H,11-14H2,1-10H3,(H,32,39)(H,33,41)(H,34,40)(H,35,38)/t21-,25+,26+,27+/m1/s1
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52.5 -10.3n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16776
PNG
(Substrate-based BACE-1 inhibitor, 15 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H56N6O8/c1-19(2)15-24(26(41)16-21(5)29(43)37-22(6)30(44)36-18-23-13-11-10-12-14-23)38-31(45)25(17-27(35)42)39-32(46)28(20(3)4)40-33(47)48-34(7,8)9/h10-14,19-22,24-26,28,41H,15-18H2,1-9H3,(H2,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)(H,40,47)/t21-,22+,24+,25+,26+,28+/m1/s1
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61.4 -10.2n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16266
PNG
(amide-urethane derived inhibitor 12b | but-3-en-1-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC=C)NC(=O)[C@@H](NC(=O)OCCC=C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H62N6O8/c1-10-12-19-53-39(52)45-34(26(7)8)38(51)43-30(22-32(47)40-18-11-2)36(49)42-29(20-24(3)4)31(46)21-27(9)35(48)44-33(25(5)6)37(50)41-23-28-16-14-13-15-17-28/h10-11,13-17,24-27,29-31,33-34,46H,1-2,12,18-23H2,3-9H3,(H,40,47)(H,41,50)(H,42,49)(H,43,51)(H,44,48)(H,45,52)/t27-,29+,30+,31+,33+,34+/m1/s1
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61.4 -10.2n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16264
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC\C=C\COC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H56N6O8/c1-21(2)17-26(28(43)18-24(7)32(45)41-30(22(3)4)34(47)38-20-25-13-9-8-10-14-25)39-33(46)27-19-29(44)37-15-11-12-16-50-36(49)42-31(23(5)6)35(48)40-27/h8-14,21-24,26-28,30-31,43H,15-20H2,1-7H3,(H,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/b12-11+/t24-,26+,27+,28+,30+,31+/m1/s1
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87.2 -10.0n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16268
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H60N6O8/c1-22(2)18-27(29(44)19-25(7)33(46)42-31(23(3)4)35(48)39-21-26-14-10-8-11-15-26)40-34(47)28-20-30(45)38-16-12-9-13-17-51-37(50)43-32(24(5)6)36(49)41-28/h8,10-11,14-15,22-25,27-29,31-32,44H,9,12-13,16-21H2,1-7H3,(H,38,45)(H,39,48)(H,40,47)(H,41,49)(H,42,46)(H,43,50)/t25-,27+,28+,29+,31+,32+/m1/s1
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108 -9.88n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16269
PNG
(amide-urethane derived inhibitor 12c | pent-4-en-1...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC=C)NC(=O)[C@@H](NC(=O)OCCCC=C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H64N6O8/c1-10-12-16-20-54-40(53)46-35(27(7)8)39(52)44-31(23-33(48)41-19-11-2)37(50)43-30(21-25(3)4)32(47)22-28(9)36(49)45-34(26(5)6)38(51)42-24-29-17-14-13-15-18-29/h10-11,13-15,17-18,25-28,30-32,34-35,47H,1-2,12,16,19-24H2,3-9H3,(H,41,48)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,46,53)/t28-,30+,31+,32+,34+,35+/m1/s1
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112 -9.86n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16258
PNG
(1-N-benzyl-3-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NCc1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C35H53N5O7S/c1-21(2)15-29(30(41)16-24(7)32(42)39-31(22(3)4)35(45)37-23(5)6)38-34(44)27-17-26(18-28(19-27)40(8)48(9,46)47)33(43)36-20-25-13-11-10-12-14-25/h10-14,17-19,21-24,29-31,41H,15-16,20H2,1-9H3,(H,36,43)(H,37,45)(H,38,44)(H,39,42)/t24-,29+,30+,31+/m1/s1
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136 -9.74n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16265
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H58N6O8/c1-21(2)17-26(28(43)18-24(7)32(45)41-30(22(3)4)34(47)38-20-25-13-9-8-10-14-25)39-33(46)27-19-29(44)37-15-11-12-16-50-36(49)42-31(23(5)6)35(48)40-27/h8-10,13-14,21-24,26-28,30-31,43H,11-12,15-20H2,1-7H3,(H,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t24-,26+,27+,28+,30+,31+/m1/s1
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218 -9.45n/an/an/an/an/a4.537



University of Illinois at Chicago



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


Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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PubMed
233 -9.41n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16260
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25+,30+,31+,32+/m1/s1
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PubMed
315 -9.22n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16261
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C36H55N5O8S/c1-21(2)15-29(31(43)16-24(7)33(44)40-32(22(3)4)36(47)37-23(5)6)38-34(45)26-17-27(19-28(18-26)41(8)50(9,48)49)35(46)39-30(20-42)25-13-11-10-12-14-25/h10-14,17-19,21-24,29-32,42-43H,15-16,20H2,1-9H3,(H,37,47)(H,38,45)(H,39,46)(H,40,44)/t24-,29+,30-,31+,32+/m1/s1
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PubMed
438 -9.02n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16255
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CCCNC(=O)c1cccc(c1)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)NC(C)C
Show InChI InChI=1S/C29H48N4O5/c1-9-13-30-27(36)21-11-10-12-22(16-21)28(37)32-23(14-17(2)3)24(34)15-20(8)26(35)33-25(18(4)5)29(38)31-19(6)7/h10-12,16-20,23-25,34H,9,13-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37)(H,33,35)/t20-,23+,24+,25+/m1/s1
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PubMed
788 -8.66n/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 Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16775
PNG
(CHEMBL273916 | Substrate-based BACE-1 inhibitor, 1...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H52N4O8S/c1-19(2)15-23(33-28(38)24(18-44(9,41)42)34-30(40)43-31(6,7)8)25(36)16-21(5)27(37)35-26(20(3)4)29(39)32-17-22-13-11-10-12-14-22/h10-14,19-21,23-26,36H,15-18H2,1-9H3,(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t21-,23+,24+,25+,26+/m1/s1
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PubMed
1.13E+3 -8.43n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16774
PNG
(Substrate-based BACE-1 inhibitor, 13 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H51N5O7/c1-18(2)14-22(34-28(40)23(16-25(32)38)35-30(42)43-31(6,7)8)24(37)15-20(5)27(39)36-26(19(3)4)29(41)33-17-21-12-10-9-11-13-21/h9-13,18-20,22-24,26,37H,14-17H2,1-8H3,(H2,32,38)(H,33,41)(H,34,40)(H,35,42)(H,36,39)/t20-,22+,23+,24+,26+/m1/s1
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PubMed
3.13E+3 -7.81n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16780
PNG
(Substrate-based BACE-1 inhibitor, 19 | tert-butyl ...)
Show SMILES CSCC[C@H](NC(=O)OC(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)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22-,24+,25+,26+,27+/m1/s1
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PubMed
5.81E+3 -7.43n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16782
PNG
(Substrate-based BACE-1 inhibitor, 24 | tert-butyl ...)
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](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H69N5O7S/c1-24(2)20-29(35(47)44-33(26(5)6)37(49)41-23-28-16-14-13-15-17-28)22-32(46)31(21-25(3)4)43-36(48)30(18-19-53-12)42-38(50)34(27(7)8)45-39(51)52-40(9,10)11/h13-17,24-27,29-34,46H,18-23H2,1-12H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t29-,30+,31+,32+,33+,34+/m1/s1
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PubMed
1.05E+4 -7.06n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16773
PNG
(Substrate-based BACE-1 inhibitor, 12 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H47N5O7/c1-17(2)13-21(33-27(39)22(15-24(30)36)34-28(40)41-29(5,6)7)23(35)14-18(3)25(37)32-19(4)26(38)31-16-20-11-9-8-10-12-20/h8-12,17-19,21-23,35H,13-16H2,1-7H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)(H,34,40)/t18-,19+,21+,22+,23+/m1/s1
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PubMed
2.24E+4 -6.59n/an/an/an/an/a4.537



University of Illinois at Chicago



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 Med Chem 44: 2865-8 (2001)


Article DOI: 10.1021/jm0101803
BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair