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Compile Data Set for Download or QSAR

Found 176 hits of ic50 data for polymerid = 1671,1712,50006601,50007155   
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 (BACE-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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n/an/a 0.600n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50141551
PNG
(5-[(S)-3-((S)-2-{(S)-2-[2-Amino-3-((S)-carboxyamin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H44N6O11/c1-16(2)10-24(38-29(43)25(17(3)4)39-27(41)22(34)15-35-33(49)50)28(42)37-23(11-18-8-6-5-7-9-18)26(40)30(44)36-21-13-19(31(45)46)12-20(14-21)32(47)48/h5-9,12-14,16-17,22-26,35,40H,10-11,15,34H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,45,46)(H,47,48)(H,49,50)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against Beta-secretase 1 was evaluated


Bioorg Med Chem Lett 14: 1527-31 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.088
BindingDB Entry DOI: 10.7270/Q2V987H4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Rattus norvegicus)
BDBM50012645
PNG
(CHEMBL3261055)
Show SMILES NC1=N[C@]2(CO[C@@H]([C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2cnc(CF)cn2)ccc1F
Show InChI InChI=1S/C19H16F5N5O2S/c20-4-10-5-27-14(6-26-10)16(30)28-9-1-2-13(21)11(3-9)18-8-31-15(19(22,23)24)12(18)7-32-17(25)29-18/h1-3,5-6,12,15H,4,7-8H2,(H2,25,29)(H,28,30)/t12-,15+,18-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in Wistar rat primary neuronal cells assessed as inhibition of production of amyloid beta (1 to 42) after 3 days by ELISA


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Rattus norvegicus)
BDBM50012644
PNG
(CHEMBL3261054)
Show SMILES NC1=N[C@]2(CO[C@H](CF)[C@H]2CS1)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F
Show InChI InChI=1S/C19H17F4N5O2S/c20-4-15-11-7-31-18(24)28-19(11,8-30-15)10-3-9(1-2-12(10)21)27-17(29)14-6-25-13(5-26-14)16(22)23/h1-3,5-6,11,15-16H,4,7-8H2,(H2,24,28)(H,27,29)/t11-,15-,19-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in Wistar rat primary neuronal cells assessed as inhibition of production of amyloid beta (1 to 42) after 3 days by ELISA


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CC(=O)N1C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,28+,29-,30+/m1/s1
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n/an/a<10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
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)=O
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 12n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
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@@H]1CCC[C@H]1C(=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/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a 16n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50141552
PNG
(3-[(S)-3-((S)-2-{(S)-2-[2-Amino-3-((S)-carboxyamin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C32H44N6O9/c1-17(2)13-24(37-29(42)25(18(3)4)38-27(40)22(33)16-34-32(46)47)28(41)36-23(14-19-9-6-5-7-10-19)26(39)30(43)35-21-12-8-11-20(15-21)31(44)45/h5-12,15,17-18,22-26,34,39H,13-14,16,33H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)(H,44,45)(H,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against Beta-secretase 1 was evaluated


Bioorg Med Chem Lett 14: 1527-31 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.088
BindingDB Entry DOI: 10.7270/Q2V987H4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203710
PNG
(CHEMBL3891534)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H16ClFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50148338
PNG
(4-[((S)-2-{(3S,4S)-4-[(3S,4S)-4-((S)-2-Acetylamino...)
Show SMILES CCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C41H61N5O9/c1-8-26(6)19-31(45-39(52)33(18-24(2)3)43-27(7)47)34(48)21-36(50)44-32(20-28-12-10-9-11-13-28)35(49)22-37(51)46-38(25(4)5)40(53)42-23-29-14-16-30(17-15-29)41(54)55/h9-17,24-26,31-35,38,48-49H,8,18-23H2,1-7H3,(H,42,53)(H,43,47)(H,44,50)(H,45,52)(H,46,51)(H,54,55)/t26?,31-,32-,33-,34-,35-,38-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human Beta-secretase 1


Bioorg Med Chem Lett 14: 3457-60 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.068
BindingDB Entry DOI: 10.7270/Q2HX1C3V
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 25n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137678
PNG
(CHEMBL312277 | [(S)-1-((S)-1-{(3S,4S)-1-Benzyl-4-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H61N5O7S/c1-25(2)33(37(49)41-24-29-18-14-11-15-19-29)44-35(47)27(5)22-32(46)31(23-28-16-12-10-13-17-28)43-36(48)30(20-21-53-9)42-38(50)34(26(3)4)45-39(51)52-40(6,7)8/h10-19,25-27,30-34,46H,20-24H2,1-9H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t27-,30+,31+,32+,33+,34+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203708
PNG
(CHEMBL3919597)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F
Show InChI InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203709
PNG
(CHEMBL3909581)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C18H15Cl2FN4O2S/c19-10-5-13(20)15(23-7-10)16(26)24-11-1-2-14(21)12(6-11)18-9(3-4-27-18)8-28-17(22)25-18/h1-2,5-7,9H,3-4,8H2,(H2,22,25)(H,24,26)/t9-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50366891
PNG
(CHEMBL1790644)
Show SMILES CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C33H49N5O6/c1-7-21(4)29(40)33(44)36-23(6)31(42)37-26(18-24-11-9-8-10-12-24)27(39)17-22(5)30(41)38-28(20(2)3)32(43)35-19-25-13-15-34-16-14-25/h8-16,20-23,26-29,39-40H,7,17-19H2,1-6H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)/t21-,22+,23-,26-,27-,28-,29-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203703
PNG
(CHEMBL3980733)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H16FN5O2S/c20-15-3-2-13(24-17(26)16-4-1-11(8-21)9-23-16)7-14(15)19-12(5-6-27-19)10-28-18(22)25-19/h1-4,7,9,12H,5-6,10H2,(H2,22,25)(H,24,26)/t12-,19+/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137699
PNG
((S)-4-(S)-Hydroxy-5-[(S)-2-((S)-2-hydroxy-3-methyl...)
Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C33H48N4O6/c1-20(2)28(32(42)34-19-25-15-11-8-12-16-25)37-30(40)22(5)17-27(38)26(18-24-13-9-7-10-14-24)36-31(41)23(6)35-33(43)29(39)21(3)4/h7-16,20-23,26-29,38-39H,17-19H2,1-6H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)/t22-,23+,26+,27+,28+,29+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16051
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S...)
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@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17+,18-,19-,20-,23-,24-/m0/s1
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n/an/a 39n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16050
PNG
((2S)-2-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
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@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
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n/an/a 40n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137686
PNG
(CHEMBL78781 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H56N6O7/c1-9-13-28(42-36(49)50-37(6,7)8)34(47)40-25(5)33(46)41-29(21-26-14-11-10-12-15-26)30(44)20-24(4)32(45)43-31(23(2)3)35(48)39-22-27-16-18-38-19-17-27/h10-12,14-19,23-25,28-31,44H,9,13,20-22H2,1-8H3,(H,39,48)(H,40,47)(H,41,46)(H,42,49)(H,43,45)/t24-,25+,28+,29+,30+,31+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50366890
PNG
(CHEMBL1790594)
Show SMILES CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C38H58N6O7/c1-10-24(4)32(44-37(50)51-38(7,8)9)36(49)41-26(6)34(47)42-29(21-27-14-12-11-13-15-27)30(45)20-25(5)33(46)43-31(23(2)3)35(48)40-22-28-16-18-39-19-17-28/h11-19,23-26,29-32,45H,10,20-22H2,1-9H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)(H,44,50)/t24-,25-,26+,29+,30+,31+,32+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137681
PNG
(CHEMBL81490 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C36H52F2N6O7/c1-21(2)30(34(49)40-20-25-13-15-39-16-14-25)44-31(46)22(3)17-28(45)26(18-24-11-9-8-10-12-24)42-32(47)23(4)41-33(48)27(19-29(37)38)43-35(50)51-36(5,6)7/h8-16,21-23,26-30,45H,17-20H2,1-7H3,(H,40,49)(H,41,48)(H,42,47)(H,43,50)(H,44,46)/t22-,23+,26+,27+,28+,30+/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137708
PNG
((S)-5-[(S)-5,5-Difluoro-2-((2S,3S)-2-hydroxy-3-met...)
Show SMILES CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCC(F)F)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H53F4N5O6/c1-5-23(4)33(48)37(52)44-27(12-14-31(40)41)35(50)45-28(19-24-9-7-6-8-10-24)29(47)20-26(11-13-30(38)39)34(49)46-32(22(2)3)36(51)43-21-25-15-17-42-18-16-25/h6-10,15-18,22-23,26-33,47-48H,5,11-14,19-21H2,1-4H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)/t23-,26+,27-,28-,29-,32-,33-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
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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n/an/a 46n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 60 mins by spectroflu...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50136343
PNG
(CHEMBL137755 | Glu-Val-Asn-statine-Val-Ala-Glu-Phe)
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)CC(=O)N[C@@H](C(C)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/C44H69N9O15/c1-21(2)17-28(49-41(64)29(19-32(46)55)50-43(66)37(23(5)6)53-39(62)26(45)13-15-34(57)58)31(54)20-33(56)52-36(22(3)4)42(65)47-24(7)38(61)48-27(14-16-35(59)60)40(63)51-30(44(67)68)18-25-11-9-8-10-12-25/h8-12,21-24,26-31,36-37,54H,13-20,45H2,1-7H3,(H2,46,55)(H,47,65)(H,48,61)(H,49,64)(H,50,66)(H,51,63)(H,52,56)(H,53,62)(H,57,58)(H,59,60)(H,67,68)/t24-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137691
PNG
((S)-5-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyryl...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(C)(C)O
Show InChI InChI=1S/C46H72N8O15/c1-24(2)38(54-41(63)29(47)16-18-36(57)58)44(66)52-32(23-35(48)56)43(65)51-31(20-26-12-8-6-9-13-26)34(55)22-28(46(4,5)69)40(62)49-25(3)39(61)50-30(17-19-37(59)60)42(64)53-33(45(67)68)21-27-14-10-7-11-15-27/h7,10-11,14-15,24-26,28-34,38,55,69H,6,8-9,12-13,16-23,47H2,1-5H3,(H2,48,56)(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H,67,68)/t25-,28-,29+,30-,31+,32+,33-,34+,38+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50148337
PNG
(4-[((S)-2-{(3S,4S)-4-[(3S,4S)-4-((S)-2-Acetylamino...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C43H63N5O9/c1-26(2)20-35(45-28(5)49)41(54)47-34(22-30-14-10-7-11-15-30)37(51)23-38(52)46-33(21-29-12-8-6-9-13-29)36(50)24-39(53)48-40(27(3)4)42(55)44-25-31-16-18-32(19-17-31)43(56)57/h7,10-11,14-19,26-27,29,33-37,40,50-51H,6,8-9,12-13,20-25H2,1-5H3,(H,44,55)(H,45,49)(H,46,52)(H,47,54)(H,48,53)(H,56,57)/t33-,34-,35-,36-,37-,40-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human Beta-secretase 1


Bioorg Med Chem Lett 14: 3457-60 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.068
BindingDB Entry DOI: 10.7270/Q2HX1C3V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50141553
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-4-carboxyb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H45N5O11/c1-17(2)12-25(38-31(45)27(18(3)4)39-29(43)23(35)10-11-26(40)41)30(44)37-24(13-19-8-6-5-7-9-19)28(42)32(46)36-22-15-20(33(47)48)14-21(16-22)34(49)50/h5-9,14-18,23-25,27-28,42H,10-13,35H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)(H,39,43)(H,40,41)(H,47,48)(H,49,50)/t23-,24-,25-,27-,28+/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against Beta-secretase 1 was evaluated


Bioorg Med Chem Lett 14: 1527-31 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.088
BindingDB Entry DOI: 10.7270/Q2V987H4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50136347
PNG
(CHEMBL335837 | Glu-Val-Met-statine-Val-Ala-Glu-Phe)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)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/C45H72N8O14S/c1-23(2)20-31(50-42(63)30(18-19-68-8)49-44(65)38(25(5)6)53-40(61)28(46)14-16-35(56)57)33(54)22-34(55)52-37(24(3)4)43(64)47-26(7)39(60)48-29(15-17-36(58)59)41(62)51-32(45(66)67)21-27-12-10-9-11-13-27/h9-13,23-26,28-33,37-38,54H,14-22,46H2,1-8H3,(H,47,64)(H,48,60)(H,49,65)(H,50,63)(H,51,62)(H,52,55)(H,53,61)(H,56,57)(H,58,59)(H,66,67)/t26-,28-,29-,30-,31-,32-,33-,37-,38-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137697
PNG
((S)-2-Ethyl-4-(S)-hydroxy-5-[(S)-2-((S)-2-hydroxy-...)
Show SMILES CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C35H52N4O6/c1-8-26(33(43)39-30(21(2)3)34(44)36-23(6)27-17-13-10-14-18-27)20-29(40)28(19-25-15-11-9-12-16-25)38-32(42)24(7)37-35(45)31(41)22(4)5/h9-18,21-24,26,28-31,40-41H,8,19-20H2,1-7H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t23-,24-,26+,28-,29-,30-,31-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137693
PNG
(CHEMBL81037 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C39H60N6O7S/c1-9-13-29(44-38(51)52-39(5,6)7)35(48)42-30(18-21-53-8)36(49)43-31(23-27-14-11-10-12-15-27)32(46)22-26(4)34(47)45-33(25(2)3)37(50)41-24-28-16-19-40-20-17-28/h10-12,14-17,19-20,25-26,29-33,46H,9,13,18,21-24H2,1-8H3,(H,41,50)(H,42,48)(H,43,49)(H,44,51)(H,45,47)/t26-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137683
PNG
(CHEMBL309884 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-h...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C38H58N6O7/c1-23(2)19-30(43-37(50)51-38(7,8)9)35(48)41-26(6)34(47)42-29(21-27-13-11-10-12-14-27)31(45)20-25(5)33(46)44-32(24(3)4)36(49)40-22-28-15-17-39-18-16-28/h10-18,23-26,29-32,45H,19-22H2,1-9H3,(H,40,49)(H,41,48)(H,42,47)(H,43,50)(H,44,46)/t25-,26+,29+,30+,31+,32+/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137706
PNG
((S)-5-[(S)-5-Fluoro-2-((2S,3S)-2-hydroxy-3-methyl-...)
Show SMILES CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCCF)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCF)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H55F2N5O6/c1-5-25(4)33(46)37(50)42-29(14-10-18-39)35(48)43-30(21-26-11-7-6-8-12-26)31(45)22-28(13-9-17-38)34(47)44-32(24(2)3)36(49)41-23-27-15-19-40-20-16-27/h6-8,11-12,15-16,19-20,24-25,28-33,45-46H,5,9-10,13-14,17-18,21-23H2,1-4H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)/t25-,28+,29-,30-,31-,32-,33-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50366850
PNG
(CHEMBL1791017)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCCO1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C36H57N5O9/c1-8-22(6)31(41-33(45)28-14-9-10-15-50-28)35(47)38-23(7)32(44)39-26(16-20(2)3)27(42)18-29(43)40-30(21(4)5)34(46)37-19-24-12-11-13-25(17-24)36(48)49/h11-13,17,20-23,26-28,30-31,42H,8-10,14-16,18-19H2,1-7H3,(H,37,46)(H,38,47)(H,39,44)(H,40,43)(H,41,45)(H,48,49)/t22-,23-,26-,27-,28?,30-,31-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137690
PNG
(CHEMBL310452 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-h...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C39H60N6O7S/c1-24(2)32(36(49)41-23-28-15-18-40-19-16-28)44-34(47)26(5)21-31(46)30(22-27-13-11-10-12-14-27)43-35(48)29(17-20-53-9)42-37(50)33(25(3)4)45-38(51)52-39(6,7)8/h10-16,18-19,24-26,29-33,46H,17,20-23H2,1-9H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t26-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137684
PNG
(CHEMBL78459 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C36H54N6O7/c1-9-27(41-35(48)49-36(6,7)8)33(46)39-24(5)32(45)40-28(20-25-13-11-10-12-14-25)29(43)19-23(4)31(44)42-30(22(2)3)34(47)38-21-26-15-17-37-18-16-26/h10-18,22-24,27-30,43H,9,19-21H2,1-8H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)(H,42,44)/t23-,24+,27+,28+,29+,30+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM15799
PNG
(CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1
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n/an/a 82n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM15799
PNG
(CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1
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n/an/a 82n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50141550
PNG
((S)-2-{(S)-2-[(S)-2-((S)-3-{(S)-2-[(S)-2-(2-Amino-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C37H56N8O15/c1-17(2)13-24(43-34(55)28(18(3)4)45-31(52)21(38)16-39-37(59)60)33(54)42-23(14-20-9-7-6-8-10-20)29(50)35(56)44-25(15-27(48)49)32(53)40-19(5)30(51)41-22(36(57)58)11-12-26(46)47/h6-10,17-19,21-25,28-29,39,50H,11-16,38H2,1-5H3,(H,40,53)(H,41,51)(H,42,54)(H,43,55)(H,44,56)(H,45,52)(H,46,47)(H,48,49)(H,57,58)(H,59,60)/t19-,21-,22-,23-,24-,25-,28-,29+/m0/s1
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n/an/a 84n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against Beta-secretase 1 was evaluated


Bioorg Med Chem Lett 14: 1527-31 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.088
BindingDB Entry DOI: 10.7270/Q2V987H4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50366842
PNG
(CHEMBL1791018)
Show SMILES CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C35H57N5O8S/c1-8-10-14-26(32(44)36-20-24-12-11-13-25(18-24)35(47)48)38-30(43)19-29(42)28(17-21(3)4)40-33(45)27(15-16-49-7)39-34(46)31(22(5)9-2)37-23(6)41/h11-13,18,21-22,26-29,31,42H,8-10,14-17,19-20H2,1-7H3,(H,36,44)(H,37,41)(H,38,43)(H,39,46)(H,40,45)(H,47,48)/t22-,26-,27-,28-,29-,31-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50366843
PNG
(CHEMBL1791010)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C38H55N5O9S/c1-7-23(4)34(40-24(5)44)37(50)42-29(15-16-53-6)36(49)43-30(17-22(2)3)32(46)20-33(47)41-31(19-25-11-13-28(45)14-12-25)35(48)39-21-26-9-8-10-27(18-26)38(51)52/h8-14,18,22-23,29-32,34,45-46H,7,15-17,19-21H2,1-6H3,(H,39,48)(H,40,44)(H,41,47)(H,42,50)(H,43,49)(H,51,52)/t23-,29-,30-,31-,32-,34-/m0/s1
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n/an/a 91n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50371473
PNG
(CHEMBL239046)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-21-29-20-32(13-14-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)22-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 99n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 by spectrofluorometric method


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16078
PNG
((2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-N,4...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C26H50N4O5/c1-10-11-12-27-24(33)18(6)15-23(32)21(13-16(2)3)29-25(34)19(7)30(9)26(35)22(14-17(4)5)28-20(8)31/h16-19,21-23,32H,10-15H2,1-9H3,(H,27,33)(H,28,31)(H,29,34)/t18-,19+,21+,22+,23+/m1/s1
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n/an/a 100n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50137694
PNG
((S)-2-Ethyl-4-(S)-hydroxy-5-[(S)-2-((S)-2-hydroxy-...)
Show SMILES CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1ccccc1
Show InChI InChI=1S/C35H52N4O6/c1-8-26(33(43)39-30(21(2)3)34(44)36-23(6)27-17-13-10-14-18-27)20-29(40)28(19-25-15-11-9-12-16-25)38-32(42)24(7)37-35(45)31(41)22(4)5/h9-18,21-24,26,28-31,40-41H,8,19-20H2,1-7H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t23-,24+,26-,28+,29+,30+,31+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.085
BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50136333
PNG
((S)-4-{(S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-...)
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)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C35H61N9O13/c1-15(2)12-21(41-33(55)22(13-24(37)46)42-35(57)29(17(5)6)44-32(54)19(36)8-10-26(48)49)23(45)14-25(47)43-28(16(3)4)34(56)39-18(7)31(53)40-20(30(38)52)9-11-27(50)51/h15-23,28-29,45H,8-14,36H2,1-7H3,(H2,37,46)(H2,38,52)(H,39,56)(H,40,53)(H,41,55)(H,42,57)(H,43,47)(H,44,54)(H,48,49)(H,50,51)/t18-,19-,20-,21-,22-,23-,28-,29-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human brain beta-APP (amyloid precursor protein) cleaving enzyme Beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50366847
PNG
(CHEMBL1791012)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C36H51N5O9/c1-7-21(4)32(39-23(6)42)35(48)38-22(5)33(46)41-28(15-20(2)3)30(44)18-31(45)40-29(17-24-11-13-27(43)14-12-24)34(47)37-19-25-9-8-10-26(16-25)36(49)50/h8-14,16,20-22,28-30,32,43-44H,7,15,17-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,42)(H,40,45)(H,41,46)(H,49,50)/t21-,22-,28-,29-,30-,32-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50136339
PNG
((S)-4-{(S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)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/C43H68N8O14/c1-21(2)18-29(48-38(59)25(8)46-42(63)36(23(5)6)51-39(60)27(44)14-16-33(54)55)31(52)20-32(53)50-35(22(3)4)41(62)45-24(7)37(58)47-28(15-17-34(56)57)40(61)49-30(43(64)65)19-26-12-10-9-11-13-26/h9-13,21-25,27-31,35-36,52H,14-20,44H2,1-8H3,(H,45,62)(H,46,63)(H,47,58)(H,48,59)(H,49,61)(H,50,53)(H,51,60)(H,54,55)(H,56,57)(H,64,65)/t24-,25-,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
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