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PubMed code 20399652

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318133
PNG
((14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,2...)
Show SMILES NC1=Nc2cnc3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C31H41N5O2/c32-31-34-27-20-33-29-19-24(27)21-36(31)28(23-9-3-1-4-10-23)14-15-30(37)35(25-11-5-2-6-12-25)17-16-22-8-7-13-26(18-22)38-29/h7-8,13,18-20,23,25,28H,1-6,9-12,14-17,21H2,(H2,32,34)/t28-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318123
PNG
((14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H42N4O2/c33-32-34-29-15-14-28-21-25(29)22-36(32)30(24-9-3-1-4-10-24)16-17-31(37)35(26-11-5-2-6-12-26)19-18-23-8-7-13-27(20-23)38-28/h7-8,13-15,20-21,24,26,30H,1-6,9-12,16-19,22H2,(H2,33,34)/t30-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318131
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-fluoro-2-oxa-...)
Show SMILES NC1=Nc2cc(F)c3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H41FN4O2/c33-27-20-28-24-19-30(27)39-26-13-7-8-22(18-26)16-17-36(25-11-5-2-6-12-25)31(38)15-14-29(23-9-3-1-4-10-23)37(21-24)32(34)35-28/h7-8,13,18-20,23,25,29H,1-6,9-12,14-17,21H2,(H2,34,35)/t29-/m0/s1
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 8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318125
PNG
((14S)-16-amino-10-cyclohexyl-14-(propan-2-yl)-2-ox...)
Show SMILES CC(C)[C@@H]1CCC(=O)N(CCc2cccc(Oc3ccc4N=C(N)N1Cc4c3)c2)C1CCCCC1 |r,t:21|
Show InChI InChI=1S/C29H38N4O2/c1-20(2)27-13-14-28(34)32(23-8-4-3-5-9-23)16-15-21-7-6-10-24(17-21)35-25-11-12-26-22(18-25)19-33(27)29(30)31-26/h6-7,10-12,17-18,20,23,27H,3-5,8-9,13-16,19H2,1-2H3,(H2,30,31)/t27-/m0/s1
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 8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318132
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-methoxy-2-oxa...)
Show SMILES COc1cc2N=C(N)N3Cc2cc1Oc1cccc(CCN(C2CCCCC2)C(=O)CC[C@H]3C2CCCCC2)c1 |r,t:5|
Show InChI InChI=1S/C33H44N4O3/c1-39-30-21-28-25-20-31(30)40-27-14-8-9-23(19-27)17-18-36(26-12-6-3-7-13-26)32(38)16-15-29(24-10-4-2-5-11-24)37(22-25)33(34)35-28/h8-9,14,19-21,24,26,29H,2-7,10-13,15-18,22H2,1H3,(H2,34,35)/t29-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318124
PNG
((14S)-16-amino-14-cyclohexyl-10-(oxan-4-yl)-2-oxa-...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN(C5CCOCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C31H40N4O3/c32-31-33-28-10-9-27-20-24(28)21-35(31)29(23-6-2-1-3-7-23)11-12-30(36)34(25-14-17-37-18-15-25)16-13-22-5-4-8-26(19-22)38-27/h4-5,8-10,19-20,23,25,29H,1-3,6-7,11-18,21H2,(H2,32,33)/t29-/m0/s1
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 17n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318129
PNG
(4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,wD:16.15,19.22,t:1,(9.57,-14.62,;8.24,-13.86,;6.9,-14.63,;5.57,-13.86,;4.24,-14.63,;2.9,-13.86,;2.9,-12.32,;1.57,-11.53,;1.58,-10.06,;.25,-9.29,;.25,-7.75,;1.58,-6.98,;2.91,-7.74,;4.34,-6.99,;5.68,-7.8,;7.07,-7.05,;7.1,-5.51,;8.45,-4.78,;8.49,-3.25,;7.18,-2.44,;5.83,-3.17,;5.78,-4.72,;7.22,-.9,;8.58,-.16,;5.91,-.09,;8.4,-7.86,;9.75,-7.12,;8.37,-9.43,;9.68,-10.23,;9.64,-11.68,;10.91,-12.54,;10.93,-14.06,;12.26,-14.82,;13.58,-14.04,;13.57,-12.5,;12.23,-11.74,;8.23,-12.3,;6.9,-11.54,;5.57,-12.31,;4.23,-11.55,;2.92,-9.29,)|
Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26+,30-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318128
PNG
((14S)-16-amino-10-(oxan-4-yl)-14-(propan-2-yl)-2-o...)
Show SMILES CC(C)[C@@H]1CCC(=O)N(CCc2cccc(Oc3ccc4N=C(N)N1Cc4c3)c2)C1CCOCC1 |r,t:21|
Show InChI InChI=1S/C28H36N4O3/c1-19(2)26-8-9-27(33)31(22-11-14-34-15-12-22)13-10-20-4-3-5-23(16-20)35-24-6-7-25-21(17-24)18-32(26)28(29)30-25/h3-7,16-17,19,22,26H,8-15,18H2,1-2H3,(H2,29,30)/t26-/m0/s1
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 22n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318127
PNG
((15S)-17-amino-11,15-dicyclohexyl-2-oxa-11,16,18-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C33H44N4O2/c34-33-35-30-17-16-29-22-26(30)23-37(33)31(25-11-3-1-4-12-25)18-19-32(38)36(27-13-5-2-6-14-27)20-8-10-24-9-7-15-28(21-24)39-29/h7,9,15-17,21-22,25,27,31H,1-6,8,10-14,18-20,23H2,(H2,34,35)/t31-/m0/s1
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 31n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318126
PNG
((15R)-17-amino-11,15-dicyclohexyl-2-oxa-11,16,18-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCCN(C5CCCCC5)C(=O)CC[C@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C33H44N4O2/c34-33-35-30-17-16-29-22-26(30)23-37(33)31(25-11-3-1-4-12-25)18-19-32(38)36(27-13-5-2-6-14-27)20-8-10-24-9-7-15-28(21-24)39-29/h7,9,15-17,21-22,25,27,31H,1-6,8,10-14,18-20,23H2,(H2,34,35)/t31-/m1/s1
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 186n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318130
PNG
(4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,19.22,wD:16.15,t:1,(5.63,-16.54,;4.29,-15.78,;2.95,-16.55,;1.62,-15.78,;.29,-16.55,;-1.05,-15.78,;-1.04,-14.24,;-2.38,-13.45,;-2.37,-11.98,;-3.7,-11.21,;-3.7,-9.67,;-2.37,-8.9,;-1.04,-9.66,;.39,-8.91,;1.74,-9.72,;3.12,-8.97,;3.15,-7.43,;4.51,-6.7,;4.54,-5.17,;3.23,-4.36,;1.88,-5.09,;1.84,-6.64,;3.27,-2.82,;4.63,-2.08,;1.96,-2.01,;4.45,-9.78,;5.8,-9.04,;4.42,-11.35,;5.73,-12.15,;5.69,-13.6,;6.96,-14.46,;6.98,-15.99,;8.31,-16.74,;9.63,-15.96,;9.62,-14.42,;8.28,-13.66,;4.29,-14.23,;2.95,-13.46,;1.62,-14.23,;.28,-13.47,;-1.03,-11.21,)|
Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26-,30-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318133
PNG
((14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,2...)
Show SMILES NC1=Nc2cnc3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C31H41N5O2/c32-31-34-27-20-33-29-19-24(27)21-36(31)28(23-9-3-1-4-10-23)14-15-30(37)35(25-11-5-2-6-12-25)17-16-22-8-7-13-26(18-22)38-29/h7-8,13,18-20,23,25,28H,1-6,9-12,14-17,21H2,(H2,32,34)/t28-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318123
PNG
((14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H42N4O2/c33-32-34-29-15-14-28-21-25(29)22-36(32)30(24-9-3-1-4-10-24)16-17-31(37)35(26-11-5-2-6-12-26)19-18-23-8-7-13-27(20-23)38-28/h7-8,13-15,20-21,24,26,30H,1-6,9-12,16-19,22H2,(H2,33,34)/t30-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318131
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-fluoro-2-oxa-...)
Show SMILES NC1=Nc2cc(F)c3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H41FN4O2/c33-27-20-28-24-19-30(27)39-26-13-7-8-22(18-26)16-17-36(25-11-5-2-6-12-25)31(38)15-14-29(23-9-3-1-4-10-23)37(21-24)32(34)35-28/h7-8,13,18-20,23,25,29H,1-6,9-12,14-17,21H2,(H2,34,35)/t29-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318127
PNG
((15S)-17-amino-11,15-dicyclohexyl-2-oxa-11,16,18-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C33H44N4O2/c34-33-35-30-17-16-29-22-26(30)23-37(33)31(25-11-3-1-4-12-25)18-19-32(38)36(27-13-5-2-6-14-27)20-8-10-24-9-7-15-28(21-24)39-29/h7,9,15-17,21-22,25,27,31H,1-6,8,10-14,18-20,23H2,(H2,34,35)/t31-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318132
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-methoxy-2-oxa...)
Show SMILES COc1cc2N=C(N)N3Cc2cc1Oc1cccc(CCN(C2CCCCC2)C(=O)CC[C@H]3C2CCCCC2)c1 |r,t:5|
Show InChI InChI=1S/C33H44N4O3/c1-39-30-21-28-25-20-31(30)40-27-14-8-9-23(19-27)17-18-36(26-12-6-3-7-13-26)32(38)16-15-29(24-10-4-2-5-11-24)37(22-25)33(34)35-28/h8-9,14,19-21,24,26,29H,2-7,10-13,15-18,22H2,1H3,(H2,34,35)/t29-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318124
PNG
((14S)-16-amino-14-cyclohexyl-10-(oxan-4-yl)-2-oxa-...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN(C5CCOCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C31H40N4O3/c32-31-33-28-10-9-27-20-24(28)21-35(31)29(23-6-2-1-3-7-23)11-12-30(36)34(25-14-17-37-18-15-25)16-13-22-5-4-8-26(19-22)38-27/h4-5,8-10,19-20,23,25,29H,1-3,6-7,11-18,21H2,(H2,32,33)/t29-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318125
PNG
((14S)-16-amino-10-cyclohexyl-14-(propan-2-yl)-2-ox...)
Show SMILES CC(C)[C@@H]1CCC(=O)N(CCc2cccc(Oc3ccc4N=C(N)N1Cc4c3)c2)C1CCCCC1 |r,t:21|
Show InChI InChI=1S/C29H38N4O2/c1-20(2)27-13-14-28(34)32(23-8-4-3-5-9-23)16-15-21-7-6-10-24(17-21)35-25-11-12-26-22(18-25)19-33(27)29(30)31-26/h6-7,10-12,17-18,20,23,27H,3-5,8-9,13-16,19H2,1-2H3,(H2,30,31)/t27-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318129
PNG
(4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,wD:16.15,19.22,t:1,(9.57,-14.62,;8.24,-13.86,;6.9,-14.63,;5.57,-13.86,;4.24,-14.63,;2.9,-13.86,;2.9,-12.32,;1.57,-11.53,;1.58,-10.06,;.25,-9.29,;.25,-7.75,;1.58,-6.98,;2.91,-7.74,;4.34,-6.99,;5.68,-7.8,;7.07,-7.05,;7.1,-5.51,;8.45,-4.78,;8.49,-3.25,;7.18,-2.44,;5.83,-3.17,;5.78,-4.72,;7.22,-.9,;8.58,-.16,;5.91,-.09,;8.4,-7.86,;9.75,-7.12,;8.37,-9.43,;9.68,-10.23,;9.64,-11.68,;10.91,-12.54,;10.93,-14.06,;12.26,-14.82,;13.58,-14.04,;13.57,-12.5,;12.23,-11.74,;8.23,-12.3,;6.9,-11.54,;5.57,-12.31,;4.23,-11.55,;2.92,-9.29,)|
Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26+,30-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318126
PNG
((15R)-17-amino-11,15-dicyclohexyl-2-oxa-11,16,18-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCCN(C5CCCCC5)C(=O)CC[C@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C33H44N4O2/c34-33-35-30-17-16-29-22-26(30)23-37(33)31(25-11-3-1-4-12-25)18-19-32(38)36(27-13-5-2-6-14-27)20-8-10-24-9-7-15-28(21-24)39-29/h7,9,15-17,21-22,25,27,31H,1-6,8,10-14,18-20,23H2,(H2,34,35)/t31-/m1/s1
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n/an/a 660n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318128
PNG
((14S)-16-amino-10-(oxan-4-yl)-14-(propan-2-yl)-2-o...)
Show SMILES CC(C)[C@@H]1CCC(=O)N(CCc2cccc(Oc3ccc4N=C(N)N1Cc4c3)c2)C1CCOCC1 |r,t:21|
Show InChI InChI=1S/C28H36N4O3/c1-19(2)26-8-9-27(33)31(22-11-14-34-15-12-22)13-10-20-4-3-5-23(16-20)35-24-6-7-25-21(17-24)18-32(26)28(29)30-25/h3-7,16-17,19,22,26H,8-15,18H2,1-2H3,(H2,29,30)/t26-/m0/s1
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n/an/a 685n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50318130
PNG
(4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,19.22,wD:16.15,t:1,(5.63,-16.54,;4.29,-15.78,;2.95,-16.55,;1.62,-15.78,;.29,-16.55,;-1.05,-15.78,;-1.04,-14.24,;-2.38,-13.45,;-2.37,-11.98,;-3.7,-11.21,;-3.7,-9.67,;-2.37,-8.9,;-1.04,-9.66,;.39,-8.91,;1.74,-9.72,;3.12,-8.97,;3.15,-7.43,;4.51,-6.7,;4.54,-5.17,;3.23,-4.36,;1.88,-5.09,;1.84,-6.64,;3.27,-2.82,;4.63,-2.08,;1.96,-2.01,;4.45,-9.78,;5.8,-9.04,;4.42,-11.35,;5.73,-12.15,;5.69,-13.6,;6.96,-14.46,;6.98,-15.99,;8.31,-16.74,;9.63,-15.96,;9.62,-14.42,;8.28,-13.66,;4.29,-14.23,;2.95,-13.46,;1.62,-14.23,;.28,-13.47,;-1.03,-11.21,)|
Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26-,30-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production

Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%