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10 similar compounds to monomer 16259

Compile data set for download or QSAR
Wt: 639.8
BDBM16256
Wt: 687.8
BDBM16258
Wt: 701.9
BDBM16260
Wt: 717.9
BDBM16261
Wt: 751.9
BDBM50276538
Wt: 765.9
BDBM50276539
Wt: 780.0
BDBM50276540
Wt: 733.9
BDBM50276542
Wt: 814.0
BDBM50312537
Wt: 842.0
BDBM50333943

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 16256,16258,16260,16261,50276538,50276539,50276540,50276542,50312537,50333943   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin D


(Homo sapiens (Human))
BDBM50333943
PNG
(CHEMBL1644461 | N1-((2S,3S,5S)-5-((S)-1-(benzylami...)
Show SMILES CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)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/C46H59N5O8S/c1-30(2)39(45(55)50-42(31(3)4)46(56)47-27-33-17-11-8-12-18-33)26-41(52)40(29-59-28-34-19-13-9-14-20-34)49-44(54)37-23-36(24-38(25-37)51(6)60(7,57)58)43(53)48-32(5)35-21-15-10-16-22-35/h8-25,30-32,39-42,52H,26-29H2,1-7H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t32-,39+,40+,41+,42+/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 21: 358-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.140
BindingDB Entry DOI: 10.7270/Q2HM58RJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50333943
PNG
(CHEMBL1644461 | N1-((2S,3S,5S)-5-((S)-1-(benzylami...)
Show SMILES CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)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/C46H59N5O8S/c1-30(2)39(45(55)50-42(31(3)4)46(56)47-27-33-17-11-8-12-18-33)26-41(52)40(29-59-28-34-19-13-9-14-20-34)49-44(54)37-23-36(24-38(25-37)51(6)60(7,57)58)43(53)48-32(5)35-21-15-10-16-22-35/h8-25,30-32,39-42,52H,26-29H2,1-7H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t32-,39+,40+,41+,42+/m1/s1
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21n/an/an/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of renin


Bioorg Med Chem Lett 21: 358-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.140
BindingDB Entry DOI: 10.7270/Q2HM58RJ
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))
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))
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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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 2


(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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340 -9.17n/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 2


(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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397 -9.08n/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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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
Cathepsin D


(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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483 -8.96n/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 2


(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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523 -8.91n/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
Cathepsin D


(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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633 -8.79n/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))
BDBM50276542
PNG
(CHEMBL503136 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
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)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C40H55N5O6S/c1-27(2)21-36(37(46)22-28(3)38(47)42-34-17-19-45(20-18-34)26-30-13-9-7-10-14-30)43-40(49)33-23-32(24-35(25-33)44(5)52(6,50)51)39(48)41-29(4)31-15-11-8-12-16-31/h7-16,23-25,27-29,34,36-37,46H,17-22,26H2,1-6H3,(H,41,48)(H,42,47)(H,43,49)/t28-,29-,36+,37+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276538
PNG
(CHEMBL502753 | N-[(4S,5S,7R)-7-(1-Benzylpiperidin-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C40H54FN5O6S/c1-26(2)20-36(37(47)21-27(3)38(48)43-34-16-18-46(19-17-34)25-29-10-8-7-9-11-29)44-40(50)32-22-31(23-35(24-32)45(5)53(6,51)52)39(49)42-28(4)30-12-14-33(41)15-13-30/h7-15,22-24,26-28,34,36-37,47H,16-21,25H2,1-6H3,(H,42,49)(H,43,48)(H,44,50)/t27-,28-,36+,37+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333943
PNG
(CHEMBL1644461 | N1-((2S,3S,5S)-5-((S)-1-(benzylami...)
Show SMILES CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)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/C46H59N5O8S/c1-30(2)39(45(55)50-42(31(3)4)46(56)47-27-33-17-11-8-12-18-33)26-41(52)40(29-59-28-34-19-13-9-14-20-34)49-44(54)37-23-36(24-38(25-37)51(6)60(7,57)58)43(53)48-32(5)35-21-15-10-16-22-35/h8-25,30-32,39-42,52H,26-29H2,1-7H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t32-,39+,40+,41+,42+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 21: 358-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.140
BindingDB Entry DOI: 10.7270/Q2HM58RJ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50312537
PNG
(CHEMBL1076901 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarba...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H55N5O8S/c1-29(2)40(44(54)45-26-32-16-10-7-11-17-32)48-41(51)30(3)22-39(50)38(28-57-27-33-18-12-8-13-19-33)47-43(53)36-23-35(24-37(25-36)49(5)58(6,55)56)42(52)46-31(4)34-20-14-9-15-21-34/h7-21,23-25,29-31,38-40,50H,22,26-28H2,1-6H3,(H,45,54)(H,46,52)(H,47,53)(H,48,51)/t30-,31-,38+,39+,40+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay


Eur J Med Chem 45: 870-82 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.013
BindingDB Entry DOI: 10.7270/Q2ZG6SCV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50333943
PNG
(CHEMBL1644461 | N1-((2S,3S,5S)-5-((S)-1-(benzylami...)
Show SMILES CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)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/C46H59N5O8S/c1-30(2)39(45(55)50-42(31(3)4)46(56)47-27-33-17-11-8-12-18-33)26-41(52)40(29-59-28-34-19-13-9-14-20-34)49-44(54)37-23-36(24-38(25-37)51(6)60(7,57)58)43(53)48-32(5)35-21-15-10-16-22-35/h8-25,30-32,39-42,52H,26-29H2,1-7H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t32-,39+,40+,41+,42+/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of renin


Bioorg Med Chem Lett 21: 358-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.140
BindingDB Entry DOI: 10.7270/Q2HM58RJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276539
PNG
(CHEMBL509294 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C41H56FN5O6S/c1-27(2)20-37(38(48)21-28(3)39(49)43-25-30-16-18-47(19-17-30)26-31-10-8-7-9-11-31)45-41(51)34-22-33(23-36(24-34)46(5)54(6,52)53)40(50)44-29(4)32-12-14-35(42)15-13-32/h7-15,22-24,27-30,37-38,48H,16-21,25-26H2,1-6H3,(H,43,49)(H,44,50)(H,45,51)/t28-,29-,37+,38+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276540
PNG
(CHEMBL454559 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C42H58FN5O6S/c1-28(2)22-38(39(49)23-29(3)40(50)44-19-16-31-17-20-48(21-18-31)27-32-10-8-7-9-11-32)46-42(52)35-24-34(25-37(26-35)47(5)55(6,53)54)41(51)45-30(4)33-12-14-36(43)15-13-33/h7-15,24-26,28-31,38-39,49H,16-23,27H2,1-6H3,(H,44,50)(H,45,51)(H,46,52)/t29-,30-,38+,39+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276540
PNG
(CHEMBL454559 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C42H58FN5O6S/c1-28(2)22-38(39(49)23-29(3)40(50)44-19-16-31-17-20-48(21-18-31)27-32-10-8-7-9-11-32)46-42(52)35-24-34(25-37(26-35)47(5)55(6,53)54)41(51)45-30(4)33-12-14-36(43)15-13-33/h7-15,24-26,28-31,38-39,49H,16-23,27H2,1-6H3,(H,44,50)(H,45,51)(H,46,52)/t29-,30-,38+,39+/m1/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276542
PNG
(CHEMBL503136 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
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)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C40H55N5O6S/c1-27(2)21-36(37(46)22-28(3)38(47)42-34-17-19-45(20-18-34)26-30-13-9-7-10-14-30)43-40(49)33-23-32(24-35(25-33)44(5)52(6,50)51)39(48)41-29(4)31-15-11-8-12-16-31/h7-16,23-25,27-29,34,36-37,46H,17-22,26H2,1-6H3,(H,41,48)(H,42,47)(H,43,49)/t28-,29-,36+,37+/m1/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276538
PNG
(CHEMBL502753 | N-[(4S,5S,7R)-7-(1-Benzylpiperidin-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C40H54FN5O6S/c1-26(2)20-36(37(47)21-27(3)38(48)43-34-16-18-46(19-17-34)25-29-10-8-7-9-11-29)44-40(50)32-22-31(23-35(24-32)45(5)53(6,51)52)39(49)42-28(4)30-12-14-33(41)15-13-30/h7-15,22-24,26-28,34,36-37,47H,16-21,25H2,1-6H3,(H,42,49)(H,43,48)(H,44,50)/t27-,28-,36+,37+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50312537
PNG
(CHEMBL1076901 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarba...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H55N5O8S/c1-29(2)40(44(54)45-26-32-16-10-7-11-17-32)48-41(51)30(3)22-39(50)38(28-57-27-33-18-12-8-13-19-33)47-43(53)36-23-35(24-37(25-36)49(5)58(6,55)56)42(52)46-31(4)34-20-14-9-15-21-34/h7-21,23-25,29-31,38-40,50H,22,26-28H2,1-6H3,(H,45,54)(H,46,52)(H,47,53)(H,48,51)/t30-,31-,38+,39+,40+/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay


Eur J Med Chem 45: 870-82 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.013
BindingDB Entry DOI: 10.7270/Q2ZG6SCV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50312537
PNG
(CHEMBL1076901 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarba...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H55N5O8S/c1-29(2)40(44(54)45-26-32-16-10-7-11-17-32)48-41(51)30(3)22-39(50)38(28-57-27-33-18-12-8-13-19-33)47-43(53)36-23-35(24-37(25-36)49(5)58(6,55)56)42(52)46-31(4)34-20-14-9-15-21-34/h7-21,23-25,29-31,38-40,50H,22,26-28H2,1-6H3,(H,45,54)(H,46,52)(H,47,53)(H,48,51)/t30-,31-,38+,39+,40+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells stably co-transfected with mutant APP(swAPP751) assessed as Amyloid beta 1-40 level after 24 hrs by ELISA


Eur J Med Chem 45: 870-82 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.013
BindingDB Entry DOI: 10.7270/Q2ZG6SCV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276539
PNG
(CHEMBL509294 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C41H56FN5O6S/c1-27(2)20-37(38(48)21-28(3)39(49)43-25-30-16-18-47(19-17-30)26-31-10-8-7-9-11-31)45-41(51)34-22-33(23-36(24-34)46(5)54(6,52)53)40(50)44-29(4)32-12-14-35(42)15-13-32/h7-15,22-24,27-30,37-38,48H,16-21,25-26H2,1-6H3,(H,43,49)(H,44,50)(H,45,51)/t28-,29-,37+,38+/m1/s1
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n/an/a 616n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair