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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase (BACE)'   
Target
(Institution)
LigandTarget
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 (BACE)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50100436
PNG
(CHEMBL412768 | NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)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/C73H118N16O27/c1-11-37(8)59(88-66(108)45(23-27-56(101)102)79-63(105)43(21-25-54(97)98)81-72(114)60(39(10)91)89-62(104)41(75)19-15-16-28-74)71(113)85-49(33-90)68(110)80-44(22-26-55(99)100)65(107)87-58(36(6)7)70(112)83-47(31-51(76)93)67(109)82-46(29-34(2)3)50(92)32-52(94)86-57(35(4)5)69(111)77-38(9)61(103)78-42(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-75H2,1-10H3,(H2,76,93)(H,77,111)(H,78,103)(H,79,105)(H,80,110)(H,81,114)(H,82,109)(H,83,112)(H,84,106)(H,85,113)(H,86,94)(H,87,107)(H,88,108)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-secretase was evaluated


J Med Chem 44: 2039-60 (2001)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50100434
PNG
(CHEMBL302004 | L-68458 | L-685458 | tert-butyl (2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of beta-secretase activity


J Med Chem 44: 2039-60 (2001)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50171340
PNG
(5-[3-(3,5-Bis-trifluoromethyl-phenyl)-ureido]-2-di...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C25H29F6N5O3/c1-35(2)21-5-4-18(15-20(21)22(37)32-6-3-7-36-8-10-39-11-9-36)33-23(38)34-19-13-16(24(26,27)28)12-17(14-19)25(29,30)31/h4-5,12-15H,3,6-11H2,1-2H3,(H,32,37)(H2,33,34,38)
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n/an/an/an/a 3.5n/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatase in HEK293 cells expressing SEAP-APP fusion protein


J Med Chem 48: 5108-11 (2005)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50171337
PNG
(5-[3-(3-Chloro-phenyl)-ureido]-2-dimethylamino-N-(...)
Show SMILES CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1N(C)C
Show InChI InChI=1S/C21H27ClN4O3/c1-4-29-12-6-11-23-20(27)18-14-17(9-10-19(18)26(2)3)25-21(28)24-16-8-5-7-15(22)13-16/h5,7-10,13-14H,4,6,11-12H2,1-3H3,(H,23,27)(H2,24,25,28)
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n/an/an/an/a 23n/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatase in HEK293 cells expressing SEAP-APP fusion protein


J Med Chem 48: 5108-11 (2005)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50171338
PNG
(5-[3-(3,5-Bis-trifluoromethyl-phenyl)-ureido]-2-di...)
Show SMILES COCCCNC(=O)c1cc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1N(C)C
Show InChI InChI=1S/C22H24F6N4O3/c1-32(2)18-6-5-15(12-17(18)19(33)29-7-4-8-35-3)30-20(34)31-16-10-13(21(23,24)25)9-14(11-16)22(26,27)28/h5-6,9-12H,4,7-8H2,1-3H3,(H,29,33)(H2,30,31,34)
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n/an/an/an/a 2.70E+4n/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatase in HEK293 cells expressing SEAP-APP fusion protein


J Med Chem 48: 5108-11 (2005)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50171339
PNG
(1-(3-Acetyl-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thia...)
Show SMILES CCSc1nsc(NC(=O)Nc2cccc(c2)C(C)=O)n1
Show InChI InChI=1S/C13H14N4O2S2/c1-3-20-13-16-12(21-17-13)15-11(19)14-10-6-4-5-9(7-10)8(2)18/h4-7H,3H2,1-2H3,(H2,14,15,16,17,19)
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n/an/an/an/a 11n/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Beta-secretase inhibitory activity as inhibition of secreted alkaline phosphatase in HEK293 cells expressing SEAP-APP fusion protein


J Med Chem 48: 5108-11 (2005)

More data for this
Ligand-Target Pair