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Compile Data Set for Download or QSAR

Found 259 hits with Last Name = 'durkin' and Initial = 'j'   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111072
PNG
(Azapeptide | CHEMBL263608)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O19/c1-8-17-53(44(70)73-26-13-11-25(12-14-26)54(71)72)51-40(66)30-10-9-18-52(30)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00102-6
BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036596
PNG
(CHEMBL3354260)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccc(cc2)C#N)C1=O
Show InChI InChI=1S/C27H38N6O2/c1-33-24(34)27(32-25(33)29,15-14-19-6-3-2-4-7-19)17-21-8-5-9-23(16-21)31-26(35)30-22-12-10-20(18-28)11-13-22/h10-13,19,21,23H,2-9,14-17H2,1H3,(H2,29,32)(H2,30,31,35)/t21-,23+,27+/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379915
PNG
(CHEMBL2012070)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1
Show InChI InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379880
PNG
(CHEMBL2012001)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1
Show InChI InChI=1S/C20H21N3O2/c1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)
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7.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036602
PNG
(CHEMBL3354257)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C26H38ClN5O2/c1-32-23(33)26(31-24(32)28,15-14-18-6-3-2-4-7-18)17-19-8-5-9-22(16-19)30-25(34)29-21-12-10-20(27)11-13-21/h10-13,18-19,22H,2-9,14-17H2,1H3,(H2,28,31)(H2,29,30,34)/t19-,22+,26+/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036606
PNG
(CHEMBL3354259)
Show SMILES COc1ccc(NC(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)NC(=N)N(C)C3=O)C2)cc1
Show InChI InChI=1S/C27H41N5O3/c1-32-24(33)27(31-25(32)28,16-15-19-7-4-3-5-8-19)18-20-9-6-10-22(17-20)30-26(34)29-21-11-13-23(35-2)14-12-21/h11-14,19-20,22H,3-10,15-18H2,1-2H3,(H2,28,31)(H2,29,30,34)/t20-,22+,27+/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379877
PNG
(CHEMBL2012004)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1
Show InChI InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036597
PNG
(CHEMBL3354263)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2cnc3ccccc3n2)C1=O
Show InChI InChI=1S/C28H39N7O2/c1-35-25(36)28(34-26(35)29,15-14-19-8-3-2-4-9-19)17-20-10-7-11-21(16-20)31-27(37)33-24-18-30-22-12-5-6-13-23(22)32-24/h5-6,12-13,18-21H,2-4,7-11,14-17H2,1H3,(H2,29,34)(H2,31,32,33,37)/t20-,21+,28+/m0/s1
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036582
PNG
(CHEMBL3354255)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccccc2)C1=O
Show InChI InChI=1S/C26H39N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,30)(H2,28,29,33)/t20-,22+,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379914
PNG
(CHEMBL2011965)
Show SMILES CN1C(N)=N[C@@](C2CC2)(C1=O)c1cccc(c1)-c1cncc(Cl)c1
Show InChI InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036600
PNG
(CHEMBL3354262)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccc3ccccc3n2)C1=O
Show InChI InChI=1S/C29H40N6O2/c1-35-26(36)29(34-27(35)30,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)31-28(37)33-25-15-14-22-11-5-6-13-24(22)32-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,30,34)(H2,31,32,33,37)/t21-,23+,29+/m0/s1
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036587
PNG
(CHEMBL1231280)
Show SMILES CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1
Show InChI InChI=1S/C32H49N5O2/c1-2-9-28-23-36(31(39)34-28)21-26-14-16-27(17-15-26)22-37-29(38)32(35-30(37)33,20-25-12-7-4-8-13-25)19-18-24-10-5-3-6-11-24/h14-17,24-25,28H,2-13,18-23H2,1H3,(H2,33,35)(H,34,39)/t28-,32+/m0/s1
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379881
PNG
(CHEMBL2012002)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C20H18N4O/c1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h2-7,10-11,16H,8-9H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379912
PNG
(CHEMBL2012000)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H17Cl2N3O/c1-24-17(25)19(13-5-6-13,23-18(24)22)14-4-2-3-11(7-14)12-8-15(20)10-16(21)9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036571
PNG
(CHEMBL3354253)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)c2ccncc2)C1=O
Show InChI InChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/t19-,21+,25+/m0/s1
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39n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379902
PNG
(CHEMBL2011988)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O/c1-23-17(24)19(14-8-9-14,22-18(23)21)15-6-2-4-12(10-15)13-5-3-7-16(20)11-13/h2-7,10-11,14H,8-9H2,1H3,(H2,21,22)
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47n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379913
PNG
(CHEMBL2012069)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(Cl)c1
Show InChI InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)
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59n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379875
PNG
(CHEMBL2011964)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(C)c1
Show InChI InChI=1S/C19H20N4O/c1-12-8-14(11-21-10-12)13-4-3-5-16(9-13)19(15-6-7-15)17(24)23(2)18(20)22-19/h3-5,8-11,15H,6-7H2,1-2H3,(H2,20,22)
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68n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379896
PNG
(CHEMBL2011981)
Show SMILES COc1cccc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)c1ccccc1
Show InChI InChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)/t23-/m1/s1
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80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379895
PNG
(CHEMBL2011980)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cncc(Cl)c1
Show InChI InChI=1S/C21H17ClN4O/c1-26-19(27)21(25-20(26)23,16-7-3-2-4-8-16)17-9-5-6-14(10-17)15-11-18(22)13-24-12-15/h2-13H,1H3,(H2,23,25)
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90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379880
PNG
(CHEMBL2012001)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1
Show InChI InChI=1S/C20H21N3O2/c1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)
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99n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379877
PNG
(CHEMBL2012004)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1
Show InChI InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31225
PNG
(2-phenoxybenzoyltryptophan derivative, R5C3)
Show SMILES Cc1ccc2n(cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H28N2O6/c1-22-16-17-29-27(18-22)24(20-35(29)33(39)40-21-23-10-4-2-5-11-23)19-28(32(37)38)34-31(36)26-14-8-9-15-30(26)41-25-12-6-3-7-13-25/h2-18,20,28H,19,21H2,1H3,(H,34,36)(H,37,38)/t28-/m0/s1
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100 -39.7n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379903
PNG
(CHEMBL2011989)
Show SMILES CN1C(N)=NC(C2CCC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O/c1-24-18(25)20(23-19(24)22,15-7-4-8-15)16-9-2-5-13(11-16)14-6-3-10-17(21)12-14/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H2,22,23)
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379898
PNG
(CHEMBL2011983)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccccc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/m1/s1
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50136003
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C35H58N6O12S/c1-6-19(4)29(34(51)39-24(15-21-10-8-7-9-11-21)31(48)40-26(17-54)35(52)53)41-33(50)23(14-18(2)3)38-30(47)22(12-13-27(43)44)37-32(49)25(16-28(45)46)36-20(5)42/h18-19,21-26,29,54H,6-17H2,1-5H3,(H,36,42)(H,37,49)(H,38,47)(H,39,51)(H,40,48)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24+,25+,26+,29+/m1/s1
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120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease


J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50136004
PNG
((S)-2-[(S)-2-((R)-2-{(S)-2-[(R)-2-((S)-2-Acetylami...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C37H62N6O12/c1-7-12-25(37(54)55)40-33(50)27(18-23-13-10-9-11-14-23)42-36(53)31(21(5)8-2)43-35(52)26(17-20(3)4)41-32(49)24(15-16-29(45)46)39-34(51)28(19-30(47)48)38-22(6)44/h20-21,23-28,31H,7-19H2,1-6H3,(H,38,44)(H,39,51)(H,40,50)(H,41,49)(H,42,53)(H,43,52)(H,45,46)(H,47,48)(H,54,55)/t21-,24-,25+,26+,27+,28+,31+/m1/s1
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130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease


J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036576
PNG
(CHEMBL3354252)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C26H38N4O2/c1-30-24(32)26(29-25(30)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)28-23(31)21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,29)(H,28,31)/t20-,22+,26+/m0/s1
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379881
PNG
(CHEMBL2012002)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C20H18N4O/c1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h2-7,10-11,16H,8-9H2,1H3,(H2,22,23)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036594
PNG
(CHEMBL3354261)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)NC2CCCCC2)C1=O
Show InChI InChI=1S/C26H45N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h19-22H,2-18H2,1H3,(H2,27,30)(H2,28,29,33)/t20-,22+,26+/m0/s1
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138n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379876
PNG
(CHEMBL2012006)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C18H17FN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)
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139n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379876
PNG
(CHEMBL2012006)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C18H17FN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379871
PNG
(CHEMBL2011995)
Show SMILES CN1C(N)=NC(C1=O)(c1cccnc1)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H17ClN4O/c1-26-19(27)21(25-20(26)23,17-8-4-10-24-13-17)16-7-2-5-14(11-16)15-6-3-9-18(22)12-15/h2-13H,1H3,(H2,23,25)
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170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379878
PNG
(CHEMBL2012005)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C19H17N5O/c1-24-17(25)19(15-5-6-15,23-18(24)21)16-4-2-3-13(8-16)14-7-12(9-20)10-22-11-14/h2-4,7-8,10-11,15H,5-6H2,1H3,(H2,21,23)
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170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379882
PNG
(CHEMBL2011967)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1
Show InChI InChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)
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190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379906
PNG
(CHEMBL2011992)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccc(Cl)c1)C1(C)CC1
Show InChI InChI=1S/C20H20ClN3O/c1-19(9-10-19)20(17(25)24(2)18(22)23-20)15-7-3-5-13(11-15)14-6-4-8-16(21)12-14/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23)
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190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111054
PNG
(Azapeptide | CHEMBL216755)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl
Show InChI InChI=1S/C40H61Cl4N9O17/c1-8-13-53(39(69)70-38(41)40(42,43)44)51-34(65)24-10-9-14-52(24)37(68)29(18(4)5)49-35(66)28(17(2)3)48-33(64)23(16-27(60)61)47-31(62)21(11-12-25(56)57)46-36(67)30(19(6)54)50-32(63)22(15-26(58)59)45-20(7)55/h17-19,21-24,28-30,38,54H,8-16H2,1-7H3,(H,45,55)(H,46,67)(H,47,62)(H,48,64)(H,49,66)(H,50,63)(H,51,65)(H,56,57)(H,58,59)(H,60,61)/t19-,21+,22+,23+,24-,28+,29+,30+,38?/m1/s1
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200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00102-6
BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31224
PNG
(2-phenoxybenzoyltryptophan derivative, R5C2)
Show SMILES Cc1ccc2n(cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1)C(=O)CCC1CCCC1
Show InChI InChI=1S/C33H34N2O5/c1-22-15-17-29-27(19-22)24(21-35(29)31(36)18-16-23-9-5-6-10-23)20-28(33(38)39)34-32(37)26-13-7-8-14-30(26)40-25-11-3-2-4-12-25/h2-4,7-8,11-15,17,19,21,23,28H,5-6,9-10,16,18,20H2,1H3,(H,34,37)(H,38,39)/t28-/m0/s1
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200 -38.0n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036577
PNG
(CHEMBL3354251)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC2CCCCC2)C1=O
Show InChI InChI=1S/C25H44N4O/c1-29-23(30)25(28-24(29)26,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)27-21-12-6-3-7-13-21/h19-22,27H,2-18H2,1H3,(H2,26,28)/t20-,22+,25+/m0/s1
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230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379875
PNG
(CHEMBL2011964)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(C)c1
Show InChI InChI=1S/C19H20N4O/c1-12-8-14(11-21-10-12)13-4-3-5-16(9-13)19(15-6-7-15)17(24)23(2)18(20)22-19/h3-5,8-11,15H,6-7H2,1-2H3,(H2,20,22)
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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379878
PNG
(CHEMBL2012005)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C19H17N5O/c1-24-17(25)19(15-5-6-15,23-18(24)21)16-4-2-3-13(8-16)14-7-12(9-20)10-22-11-14/h2-4,7-8,10-11,15H,5-6H2,1H3,(H2,21,23)
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270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379879
PNG
(CHEMBL2012003)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C18H18N4O/c1-22-16(23)18(14-7-8-14,21-17(22)19)15-6-2-4-12(10-15)13-5-3-9-20-11-13/h2-6,9-11,14H,7-8H2,1H3,(H2,19,21)
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270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036607
PNG
(CHEMBL3354258)
Show SMILES COc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
Show InChI InChI=1S/C27H41N5O3/c1-32-24(33)27(31-25(32)28,16-15-19-9-4-3-5-10-19)18-20-11-8-12-21(17-20)29-26(34)30-22-13-6-7-14-23(22)35-2/h6-7,13-14,19-21H,3-5,8-12,15-18H2,1-2H3,(H2,28,31)(H2,29,30,34)/t20-,21+,27+/m0/s1
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276n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379872
PNG
(CHEMBL2011979)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C21H17FN4O/c1-26-19(27)21(25-20(26)23,16-7-3-2-4-8-16)17-9-5-6-14(10-17)15-11-18(22)13-24-12-15/h2-13H,1H3,(H2,23,25)
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290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303728
PNG
(2-amino-4-(3-chlorophenyl)-1-methyl-4-phenyl-1H-im...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(Cl)c1
Show InChI InChI=1S/C16H14ClN3O/c1-20-14(21)16(19-15(20)18,11-6-3-2-4-7-11)12-8-5-9-13(17)10-12/h2-10H,1H3,(H2,18,19)
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300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036604
PNG
(CHEMBL3354256)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccccc2Cl)C1=O
Show InChI InChI=1S/C26H38ClN5O2/c1-32-23(33)26(31-24(32)28,15-14-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)29-25(34)30-22-13-6-5-12-21(22)27/h5-6,12-13,18-20H,2-4,7-11,14-17H2,1H3,(H2,28,31)(H2,29,30,34)/t19-,20+,26+/m0/s1
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301n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379892
PNG
(CHEMBL2011976)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cnccn1
Show InChI InChI=1S/C20H17N5O/c1-25-18(26)20(24-19(25)21,15-7-3-2-4-8-15)16-9-5-6-14(12-16)17-13-22-10-11-23-17/h2-13H,1H3,(H2,21,24)
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310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379901
PNG
(CHEMBL2011987)
Show SMILES CC(C)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H20ClN3O/c1-12(2)19(17(24)23(3)18(21)22-19)15-8-4-6-13(10-15)14-7-5-9-16(20)11-14/h4-12H,1-3H3,(H2,21,22)
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320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379907
PNG
(CHEMBL2011993)
Show SMILES CN1C(N)=NC(CC2CC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O/c1-24-18(25)20(23-19(24)22,12-13-8-9-13)16-6-2-4-14(10-16)15-5-3-7-17(21)11-15/h2-7,10-11,13H,8-9,12H2,1H3,(H2,22,23)
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379879
PNG
(CHEMBL2012003)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C18H18N4O/c1-22-16(23)18(14-7-8-14,21-17(22)19)15-6-2-4-12(10-15)13-5-3-9-20-11-13/h2-6,9-11,14H,7-8H2,1H3,(H2,19,21)
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
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