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Compile Data Set for Download or QSAR

Found 78 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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PubMed
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)

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)

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)

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)

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)

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)

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)


Citation and Details
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)

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


Citation and Details
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)


Citation and Details
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)

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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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)

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)

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...


Citation and Details
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


Citation and Details
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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16077
PNG
((2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-4-m...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
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n/an/a 120n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29754
PNG
(macrocyclic peptidomimetic, 3h)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
Show InChI InChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1
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n/an/a 150n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16084
PNG
(AXQ093 | tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
Show InChI InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1
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n/an/a 156n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens)
BDBM50203713
PNG
(CHEMBL3910646)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C19H17F3N4O3S/c20-14-3-1-11(25-16(27)15-4-2-12(8-24-15)29-17(21)22)7-13(14)19-10(5-6-28-19)9-30-18(23)26-19/h1-4,7-8,10,17H,5-6,9H2,(H2,23,26)(H,25,27)/t10-,19+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203705
PNG
(CHEMBL3959813)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/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 160n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@H](C)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
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a 185n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1
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n/an/a 190n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16088
PNG
((2R,4S)-4-[(4aS,12R,15S,17aS)-15-methyl-14,17-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens)
BDBM50203712
PNG
(CHEMBL3986498)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12OCC[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H18FN5O3S/c1-26-15-8-21-14(7-22-15)16(25)23-11-2-3-13(19)12(6-11)18-10(4-5-27-18)9-28-17(20)24-18/h2-3,6-8,10H,4-5,9H2,1H3,(H2,20,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29750
PNG
(macrocyclic peptidomimetic, 3d)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C25H47N3O4/c1-5-6-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-7-8-10-12-14-23(30)27-20(4)25(32)28-21/h18-22,29H,5-17H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t18-,19-,20+,21+,22+/m1/s1
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n/an/a 250n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using MBP-C125Swe as substrate


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203711
PNG
(CHEMBL3890737)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ncccc2F)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-13-4-3-11(23-16(25)15-14(20)2-1-6-22-15)8-12(13)18-10(5-7-26-18)9-27-17(21)24-18/h1-4,6,8,10H,5,7,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16081
PNG
(Olefins were mixtures of cis and trans isomers. | ...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC\C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C26H46N4O7S/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-36-12-9-10-13-38-16-20(30-25(35)37-26(4,5)6)24(34)28-18(3)23(33)29-19/h9-10,17-21,31H,7-8,11-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/b10-9-/t17-,18+,19+,20+,21+/m1/s1
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n/an/a 510n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29748
PNG
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1
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n/an/a 590n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens)
BDBM50203706
PNG
(CHEMBL3900541)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(F)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H16ClFN4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16052
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16062
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H48N4O8S/c1-14(2)10-22(24(35)19-12-18(34)13-20(19)25(36)29-16(5)28(39)40)32-26(37)21(8-9-41-7)31-27(38)23(11-15(3)4)30-17(6)33/h14-16,19-24,35H,8-13H2,1-7H3,(H,29,36)(H,30,33)(H,31,38)(H,32,37)(H,39,40)/t16-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 720n/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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203704
PNG
(CHEMBL3897492)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccccn2)ccc1F
Show InChI InChI=1S/C18H17FN4O2S/c19-14-5-4-12(22-16(24)15-3-1-2-7-21-15)9-13(14)18-11(6-8-25-18)10-26-17(20)23-18/h1-5,7,9,11H,6,8,10H2,(H2,20,23)(H,22,24)/t11-,18+/m0/s1
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n/an/a 860n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16082
PNG
((2R,4S)-4-[(3S,6S,9R,13Z)-9-(acetylamino)-6-methyl...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC\C=C/CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C23H40N4O6S/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h7-8,15-16,18-20,29H,5-6,9-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/b8-7-/t15-,16+,18+,19+,20+/m1/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16069
PNG
(dithia macrocycle compound 28 | tert-butyl N-[(3R,...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C26H46N4O6S2/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-37-12-9-10-13-38-16-20(30-25(35)36-26(4,5)6)24(34)28-18(3)23(33)29-19/h9-10,17-21,31H,7-8,11-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/b10-9+/t17-,18+,19+,20+,21+/m1/s1
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n/an/a 1.30E+3n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29744
PNG
(hydroxyethylene tripeptide inhibitor, 1)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
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n/an/a 1.40E+3n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29747
PNG
(macrocyclic peptidomimetic, 3a)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C23H43N3O4/c1-5-6-13-24-22(29)17(3)15-20(27)19-14-16(2)11-9-7-8-10-12-21(28)25-18(4)23(30)26-19/h16-20,27H,5-15H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)/t16-,17-,18+,19+,20+/m1/s1
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n/an/a 1.60E+3n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16056
PNG
((1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-aceta...)
Show SMILES CCCCNC(=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
Show InChI InChI=1S/C29H54N4O5S/c1-8-9-14-30-27(36)22-12-10-11-21(22)26(35)24(16-18(2)3)33-28(37)23(13-15-39-7)32-29(38)25(17-19(4)5)31-20(6)34/h18-19,21-26,35H,8-17H2,1-7H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)/t21-,22-,23+,24+,25+,26+/m1/s1
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n/an/a 1.82E+3n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16083
PNG
(cis-dithia macrocycle compound 41 | tert-butyl N-[...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
Show InChI InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11-/t20-,21+,22+,23+,24+,25+/m1/s1
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n/an/a 1.97E+3n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50203707
PNG
(CHEMBL3928503)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(F)cc(NC(=O)c2ccc(F)cn2)c1
Show InChI InChI=1S/C18H16F2N4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29752
PNG
(macrocyclic peptidomimetic, 3f)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C26H49N3O4/c1-5-6-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-7-9-11-13-15-24(31)28-21(4)26(33)29-22/h19-23,30H,5-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t19-,20-,21+,22+,23+/m1/s1
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n/an/a 2.10E+3n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29746
PNG
(N-methyl-alanine tripeptide inhibitor, 2b)
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)CCC(C)C
Show InChI InChI=1S/C24H47N3O4/c1-9-10-13-25-23(30)18(6)15-21(28)20(14-17(4)5)26-24(31)19(7)27(8)22(29)12-11-16(2)3/h16-21,28H,9-15H2,1-8H3,(H,25,30)(H,26,31)/t18-,19+,20+,21+/m1/s1
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n/an/a 2.40E+3n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29753
PNG
(macrocyclic peptidomimetic, 3g)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
Show InChI InChI=1S/C25H47N3O4/c1-6-7-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-8-10-12-14-23(30)28(5)20(4)25(32)27-21/h18-22,29H,6-17H2,1-5H3,(H,26,31)(H,27,32)/t18-,19-,20+,21+,22+/m1/s1
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n/an/a 2.50E+3n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16059
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4R)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CN(CC)C1=O)[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/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1
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n/an/a 3.35E+3n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16058
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4S)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)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/C34H64N6O6S/c1-11-12-14-35-34(46)29(22(6)7)39-31(43)25-19-40(9)18-24(25)30(42)27(16-20(2)3)38-32(44)26(13-15-47-10)37-33(45)28(17-21(4)5)36-23(8)41/h20-22,24-30,42H,11-19H2,1-10H3,(H,35,46)(H,36,41)(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 3.44E+3n/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)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM29745
PNG
(hydroxyethylene tripeptide inhibitor, 2a)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(C)C
Show InChI InChI=1S/C23H45N3O4/c1-8-9-12-24-22(29)17(6)14-20(27)19(13-16(4)5)26-23(30)18(7)25-21(28)11-10-15(2)3/h15-20,27H,8-14H2,1-7H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,19+,20+/m1/s1
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n/an/a 3.70E+3n/an/an/an/a4.522



Novartis



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 ...


Bioorg Med Chem Lett 19: 1361-5 (2009)

More data for this
Ligand-Target Pair
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