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PubMed code 20122837

Compile data set for download or QSAR
Found 21 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))
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))
BDBM50307354
PNG
(CHEMBL591700 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CC(C)[C@H](NC(=O)[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)OCC1CC1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C46H55F2N5O9S/c1-28(2)42(46(58)49-25-30-12-8-6-9-13-30)52-45(57)41(62-26-31-16-17-31)24-40(54)39(27-61-38-22-35(47)21-36(48)23-38)51-44(56)34-18-33(19-37(20-34)53(4)63(5,59)60)43(55)50-29(3)32-14-10-7-11-15-32/h6-15,18-23,28-29,31,39-42,54H,16-17,24-27H2,1-5H3,(H,49,58)(H,50,55)(H,51,56)(H,52,57)/t29-,39+,40+,41-,42+/m1/s1
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1.30n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307360
PNG
(CHEMBL591699 | N1-((2S,3S,5R)-6-((S)-1-(benzylamin...)
Show SMILES CCO[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/C44H53F2N5O9S/c1-7-59-39(43(55)50-40(27(2)3)44(56)47-25-29-14-10-8-11-15-29)24-38(52)37(26-60-36-22-33(45)21-34(46)23-36)49-42(54)32-18-31(19-35(20-32)51(5)61(6,57)58)41(53)48-28(4)30-16-12-9-13-17-30/h8-23,27-28,37-40,52H,7,24-26H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t28-,37+,38+,39-,40+/m1/s1
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2.10n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307353
PNG
(CHEMBL591491 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CCCO[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/C45H55F2N5O9S/c1-7-18-60-40(44(56)51-41(28(2)3)45(57)48-26-30-14-10-8-11-15-30)25-39(53)38(27-61-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(5)62(6,58)59)42(54)49-29(4)31-16-12-9-13-17-31/h8-17,19-24,28-29,38-41,53H,7,18,25-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1
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3n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307361
PNG
(CHEMBL591644 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES COCCO[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/C45H55F2N5O10S/c1-28(2)41(45(57)48-26-30-13-9-7-10-14-30)51-44(56)40(61-18-17-60-5)25-39(53)38(27-62-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(4)63(6,58)59)42(54)49-29(3)31-15-11-8-12-16-31/h7-16,19-24,28-29,38-41,53H,17-18,25-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1
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3.10n/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))
BDBM50307352
PNG
(CHEMBL591478 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CC(C)[C@H](NC(=O)[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)OCC=C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C45H53F2N5O9S/c1-7-18-60-40(44(56)51-41(28(2)3)45(57)48-26-30-14-10-8-11-15-30)25-39(53)38(27-61-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(5)62(6,58)59)42(54)49-29(4)31-16-12-9-13-17-31/h7-17,19-24,28-29,38-41,53H,1,18,25-27H2,2-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1
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3.30n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307359
PNG
(CHEMBL591371 | N1-((2S,3S,5R)-6-((S)-1-(benzylamin...)
Show SMILES CC(C)[C@H](NC(=O)[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)OCc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H55F2N5O9S/c1-31(2)45(49(61)52-28-33-15-9-6-10-16-33)55-48(60)44(65-29-34-17-11-7-12-18-34)27-43(57)42(30-64-41-25-38(50)24-39(51)26-41)54-47(59)37-21-36(22-40(23-37)56(4)66(5,62)63)46(58)53-32(3)35-19-13-8-14-20-35/h6-26,31-32,42-45,57H,27-30H2,1-5H3,(H,52,61)(H,53,58)(H,54,59)(H,55,60)/t32-,42+,43+,44-,45+/m1/s1
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20n/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
Cathepsin D


(Homo sapiens (human))
BDBM50307353
PNG
(CHEMBL591491 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CCCO[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/C45H55F2N5O9S/c1-7-18-60-40(44(56)51-41(28(2)3)45(57)48-26-30-14-10-8-11-15-30)25-39(53)38(27-61-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(5)62(6,58)59)42(54)49-29(4)31-16-12-9-13-17-31/h8-17,19-24,28-29,38-41,53H,7,18,25-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1
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61n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(Homo sapiens (human))
BDBM50307359
PNG
(CHEMBL591371 | N1-((2S,3S,5R)-6-((S)-1-(benzylamin...)
Show SMILES CC(C)[C@H](NC(=O)[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)OCc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H55F2N5O9S/c1-31(2)45(49(61)52-28-33-15-9-6-10-16-33)55-48(60)44(65-29-34-17-11-7-12-18-34)27-43(57)42(30-64-41-25-38(50)24-39(51)26-41)54-47(59)37-21-36(22-40(23-37)56(4)66(5,62)63)46(58)53-32(3)35-19-13-8-14-20-35/h6-26,31-32,42-45,57H,27-30H2,1-5H3,(H,52,61)(H,53,58)(H,54,59)(H,55,60)/t32-,42+,43+,44-,45+/m1/s1
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62n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307357
PNG
(CHEMBL601523 | N-[(1S,2S,4R)-2-Azido-4-((S)-1-benz...)
Show SMILES CO[C@H](C[C@H](N=[N+]=[N-])[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/C43H50F2N8O8S/c1-26(2)39(43(57)47-24-28-13-9-7-10-14-28)50-42(56)38(60-5)23-36(51-52-46)37(25-61-35-21-32(44)20-33(45)22-35)49-41(55)31-17-30(18-34(19-31)53(4)62(6,58)59)40(54)48-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39H,23-25H2,1-6H3,(H,47,57)(H,48,54)(H,49,55)(H,50,56)/t27-,36+,37+,38-,39+/m1/s1
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70n/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
Cathepsin D


(Homo sapiens (human))
BDBM50307352
PNG
(CHEMBL591478 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CC(C)[C@H](NC(=O)[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)OCC=C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C45H53F2N5O9S/c1-7-18-60-40(44(56)51-41(28(2)3)45(57)48-26-30-14-10-8-11-15-30)25-39(53)38(27-61-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(5)62(6,58)59)42(54)49-29(4)31-16-12-9-13-17-31/h7-17,19-24,28-29,38-41,53H,1,18,25-27H2,2-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1
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130n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307355
PNG
(CHEMBL601521 | N-[(1S,4R)-4-((S)-1-Benzylcarbamoyl...)
Show SMILES CO[C@H](CC[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/C43H51F2N5O8S/c1-27(2)39(43(54)46-25-29-13-9-7-10-14-29)49-42(53)38(57-5)18-17-35(26-58-37-23-33(44)22-34(45)24-37)48-41(52)32-19-31(20-36(21-32)50(4)59(6,55)56)40(51)47-28(3)30-15-11-8-12-16-30/h7-16,19-24,27-28,35,38-39H,17-18,25-26H2,1-6H3,(H,46,54)(H,47,51)(H,48,52)(H,49,53)/t28-,35-,38-,39+/m1/s1
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130n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307358
PNG
(CHEMBL591701 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CO[C@H](C[C@H](N)[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/C43H52F2N6O8S/c1-26(2)39(43(55)47-24-28-13-9-7-10-14-28)50-42(54)38(58-5)23-36(46)37(25-59-35-21-32(44)20-33(45)22-35)49-41(53)31-17-30(18-34(19-31)51(4)60(6,56)57)40(52)48-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39H,23-25,46H2,1-6H3,(H,47,55)(H,48,52)(H,49,53)(H,50,54)/t27-,36+,37+,38-,39+/m1/s1
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140n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50307356
PNG
(CHEMBL601522 | N-[(1S,2R,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)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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210n/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
Cathepsin D


(Homo sapiens (human))
BDBM50307361
PNG
(CHEMBL591644 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES COCCO[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/C45H55F2N5O10S/c1-28(2)41(45(57)48-26-30-13-9-7-10-14-30)51-44(56)40(61-18-17-60-5)25-39(53)38(27-62-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(4)63(6,58)59)42(54)49-29(3)31-15-11-8-12-16-31/h7-16,19-24,28-29,38-41,53H,17-18,25-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1
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240n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(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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1.10E+3n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(Homo sapiens (human))
BDBM50307360
PNG
(CHEMBL591699 | N1-((2S,3S,5R)-6-((S)-1-(benzylamin...)
Show SMILES CCO[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/C44H53F2N5O9S/c1-7-59-39(43(55)50-40(27(2)3)44(56)47-25-29-14-10-8-11-15-29)24-38(52)37(26-60-36-22-33(45)21-34(46)23-36)49-42(54)32-18-31(19-35(20-32)51(5)61(6,57)58)41(53)48-28(4)30-16-12-9-13-17-30/h8-23,27-28,37-40,52H,7,24-26H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t28-,37+,38+,39-,40+/m1/s1
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3.35E+3n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(Homo sapiens (human))
BDBM50307357
PNG
(CHEMBL601523 | N-[(1S,2S,4R)-2-Azido-4-((S)-1-benz...)
Show SMILES CO[C@H](C[C@H](N=[N+]=[N-])[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/C43H50F2N8O8S/c1-26(2)39(43(57)47-24-28-13-9-7-10-14-28)50-42(56)38(60-5)23-36(51-52-46)37(25-61-35-21-32(44)20-33(45)22-35)49-41(55)31-17-30(18-34(19-31)53(4)62(6,58)59)40(54)48-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39H,23-25H2,1-6H3,(H,47,57)(H,48,54)(H,49,55)(H,50,56)/t27-,36+,37+,38-,39+/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(Homo sapiens (human))
BDBM50307356
PNG
(CHEMBL601522 | N-[(1S,2R,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)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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>5.00E+3n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(Homo sapiens (human))
BDBM50307358
PNG
(CHEMBL591701 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CO[C@H](C[C@H](N)[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/C43H52F2N6O8S/c1-26(2)39(43(55)47-24-28-13-9-7-10-14-28)50-42(54)38(58-5)23-36(46)37(25-59-35-21-32(44)20-33(45)22-35)49-41(53)31-17-30(18-34(19-31)51(4)60(6,56)57)40(52)48-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39H,23-25,46H2,1-6H3,(H,47,55)(H,48,52)(H,49,53)(H,50,54)/t27-,36+,37+,38-,39+/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
Cathepsin D


(Homo sapiens (human))
BDBM50307355
PNG
(CHEMBL601521 | N-[(1S,4R)-4-((S)-1-Benzylcarbamoyl...)
Show SMILES CO[C@H](CC[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/C43H51F2N5O8S/c1-27(2)39(43(54)46-25-29-13-9-7-10-14-29)49-42(53)38(57-5)18-17-35(26-58-37-23-33(44)22-34(45)24-37)48-41(52)32-19-31(20-36(21-32)50(4)59(6,55)56)40(51)47-28(3)30-15-11-8-12-16-30/h7-16,19-24,27-28,35,38-39H,17-18,25-26H2,1-6H3,(H,46,54)(H,47,51)(H,48,52)(H,49,53)/t28-,35-,38-,39+/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


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
* indicates data uncertainty>20%