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Compile Data Set for Download or QSAR

Found 2607 hits with Last Name = 'bourbeau' and Initial = 'mp'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM124447
PNG
(US8759532, 103)
Show SMILES CC(=O)N1CCC(CC1)c1cccnc1Oc1ccc(cc1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C26H24N4O3/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29)
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n/an/a 0.100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...

J Med Chem 57: 6632-41 (2014)


Article DOI: 10.1021/jm500713j
BindingDB Entry DOI: 10.7270/Q26H4MD0
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM124444
PNG
(US8759532, 99)
Show SMILES O=C(c1nc2ccccc2[nH]1)c1ccc(Oc2ncccc2C2CCOCC2)cc1
Show InChI InChI=1S/C24H21N3O3/c28-22(23-26-20-5-1-2-6-21(20)27-23)17-7-9-18(10-8-17)30-24-19(4-3-13-25-24)16-11-14-29-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,26,27)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...

J Med Chem 57: 6632-41 (2014)


Article DOI: 10.1021/jm500713j
BindingDB Entry DOI: 10.7270/Q26H4MD0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50497974
PNG
(CHEMBL3319209)
Show SMILES CC(=O)N1CCC(CC1)c1nccnc1Oc1ccc(cc1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...

J Med Chem 57: 6632-41 (2014)


Article DOI: 10.1021/jm500713j
BindingDB Entry DOI: 10.7270/Q26H4MD0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM589176
PNG
(US11548903, Example 109)
Show SMILES NC1=N[C@@]2(CN(C[C@@H]2CS1)c1ncc(F)cn1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |r,t:1|
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TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM589190
PNG
(US11548903, Example 120)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncccn1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |r,t:1|
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TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372815
PNG
((1R,5S,6S)-5-(5-((Z)-2-(5-(but-2-yn-1-yloxy)pyrazi...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O |t:25|
Show InChI InChI=1S/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510993
PNG
(CHEMBL4437161)
Show SMILES [H][C@@]12C[C@]1(CF)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F |r,c:9|
Show InChI InChI=1S/C21H18F3N5O2S/c1-3-4-31-16-9-26-14(8-27-16)18(30)28-11-5-12(17(24)13(23)6-11)20(2)15-7-21(15,10-22)32-19(25)29-20/h1,5-6,8-9,15H,4,7,10H2,2H3,(H2,25,29)(H,28,30)/t15-,20+,21+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510977
PNG
(CHEMBL4577527)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F)C(F)F |r,c:7|
Show InChI InChI=1S/C21H17F4N5O2S/c1-3-4-32-15-9-27-13(8-28-15)17(31)29-10-5-11(16(23)12(22)6-10)20(2)14-7-21(14,18(24)25)33-19(26)30-20/h1,5-6,8-9,14,18H,4,7H2,2H3,(H2,26,30)(H,29,31)/t14-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM589169
PNG
(US11548903, Example 102)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:1|
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TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM589185
PNG
(US11548903, Example 117)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(NC(=O)c1ccccc1)=N2)c1ncc(F)cn1 |r,c:41|
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TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510987
PNG
(CHEMBL4472708)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510987
PNG
(CHEMBL4472708)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM589179
PNG
(US11548903, Example 111)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |r,t:1|
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TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510982
PNG
(CHEMBL4473740)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C21H20ClF2N5O2S/c1-20(15-8-21(15,18(31)29(2)3)32-19(25)28-20)12-6-11(7-13(23)16(12)24)27-17(30)14-5-4-10(22)9-26-14/h4-7,9,15H,8H2,1-3H3,(H2,25,28)(H,27,30)/t15-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372886
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C26H25F2N5O3S/c1-3-8-36-22-15-30-20(14-31-22)19(28)12-16-4-5-18(27)17(11-16)25(2)21-13-26(21,37-24(29)32-25)23(34)33-6-9-35-10-7-33/h1,4-5,11-12,14-15,21H,6-10,13H2,2H3,(H2,29,32)/b19-12-/t21-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372830
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C(N)=O |t:25|
Show InChI InChI=1S/C23H21F2N5O2S/c1-3-4-7-32-19-12-28-17(11-29-19)16(25)9-13-5-6-15(24)14(8-13)22(2)18-10-23(18,20(26)31)33-21(27)30-22/h5-6,8-9,11-12,18H,7,10H2,1-2H3,(H2,26,31)(H2,27,30)/b16-9-/t18-,22+,23-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372833
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C#N |t:25|
Show InChI InChI=1S/C23H19F2N5OS/c1-3-4-7-31-20-12-28-18(11-29-20)17(25)9-14-5-6-16(24)15(8-14)22(2)19-10-23(19,13-26)32-21(27)30-22/h5-6,8-9,11-12,19H,7,10H2,1-2H3,(H2,27,30)/b17-9-/t19-,22+,23+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510983
PNG
(CHEMBL4475533)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)NC |r,c:7|
Show InChI InChI=1S/C20H18ClF2N5O2S/c1-19(14-7-20(14,17(30)25-2)31-18(24)28-19)11-5-10(6-12(22)15(11)23)27-16(29)13-4-3-9(21)8-26-13/h3-6,8,14H,7H2,1-2H3,(H2,24,28)(H,25,30)(H,27,29)/t14-,19+,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510976
PNG
(CHEMBL4560579)
Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F |r,c:10|
Show InChI InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372897
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16-,21-,25+,26-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM589202
PNG
(US11548903, Example 130)
Show SMILES [H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F)c1nc(C)c(F)c(OC)n1 |r,t:7|
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TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372723
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-fluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H22F3N5OS/c1-24(21-10-25(21,35-23(30)32-24)22(34)33-7-6-16(26)13-33)17-8-14(2-4-18(17)27)9-19(28)20-5-3-15(11-29)12-31-20/h2-5,8-9,12,16,21H,6-7,10,13H2,1H3,(H2,30,32)/b19-9-/t16-,21-,24+,25-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372722
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-fluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H22F3N5OS/c1-24(21-10-25(21,35-23(30)32-24)22(34)33-7-6-16(26)13-33)17-8-14(2-4-18(17)27)9-19(28)20-5-3-15(11-29)12-31-20/h2-5,8-9,12,16,21H,6-7,10,13H2,1H3,(H2,30,32)/b19-9-/t16-,21+,24-,25+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372731
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((4aS,8aR)-decah...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H]2CCCC[C@H]2C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C30H31F2N5OS/c1-29(22-12-18(6-8-23(22)31)13-24(32)25-9-7-19(15-33)16-35-25)26-14-30(26,39-28(34)36-29)27(38)37-11-10-20-4-2-3-5-21(20)17-37/h6-9,12-13,16,20-21,26H,2-5,10-11,14,17H2,1H3,(H2,34,36)/b24-13-/t20-,21-,26-,29+,30-/m0/s1
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n/an/a 0.527n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372721
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxypy...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](O)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H23F2N5O2S/c1-24(21-10-25(21,35-23(29)31-24)22(34)32-7-6-16(33)13-32)17-8-14(2-4-18(17)26)9-19(27)20-5-3-15(11-28)12-30-20/h2-5,8-9,12,16,21,33H,6-7,10,13H2,1H3,(H2,29,31)/b19-9-/t16-,21-,24+,25-/m0/s1
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n/an/a 0.592n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510977
PNG
(CHEMBL4577527)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F)C(F)F |r,c:7|
Show InChI InChI=1S/C21H17F4N5O2S/c1-3-4-32-15-9-27-13(8-28-15)17(31)29-10-5-11(16(23)12(22)6-10)20(2)14-7-21(14,18(24)25)33-19(26)30-20/h1,5-6,8-9,14,18H,4,7H2,2H3,(H2,26,30)(H,29,31)/t14-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510981
PNG
(CHEMBL4468455)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(N)=O |r,c:7|
Show InChI InChI=1S/C19H16ClF2N5O2S/c1-18(13-6-19(13,16(23)29)30-17(24)27-18)10-4-9(5-11(21)14(10)22)26-15(28)12-3-2-8(20)7-25-12/h2-5,7,13H,6H2,1H3,(H2,23,29)(H2,24,27)(H,26,28)/t13-,18+,19-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510993
PNG
(CHEMBL4437161)
Show SMILES [H][C@@]12C[C@]1(CF)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F |r,c:9|
Show InChI InChI=1S/C21H18F3N5O2S/c1-3-4-31-16-9-26-14(8-27-16)18(30)28-11-5-12(17(24)13(23)6-11)20(2)15-7-21(15,10-22)32-19(25)29-20/h1,5-6,8-9,15H,4,7,10H2,2H3,(H2,25,29)(H,28,30)/t15-,20+,21+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372898
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@H]1COCCN1C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:16|
Show InChI InChI=1S/C27H27F2N5O3S/c1-4-8-37-23-14-31-21(13-32-23)20(29)11-17-5-6-19(28)18(10-17)26(3)22-12-27(22,38-25(30)33-26)24(35)34-7-9-36-15-16(34)2/h1,5-6,10-11,13-14,16,22H,7-9,12,15H2,2-3H3,(H2,30,33)/b20-11-/t16-,22+,26-,27+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372903
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxy-3...)
Show SMILES C[C@]1(O)CCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:16|
Show InChI InChI=1S/C26H25F2N5O2S/c1-24(35)7-8-33(14-24)22(34)26-11-21(26)25(2,32-23(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13,21,35H,7-8,11,14H2,1-2H3,(H2,30,32)/b19-10-/t21-,24-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372811
PNG
((1R,5S,6S)-5-(2-fluoro-5-((Z)-2-fluoro-2-(5-(prop-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C22H20F2N4O3S2/c1-4-7-31-19-12-26-17(11-27-19)16(24)9-13-5-6-15(23)14(8-13)21(2)18-10-22(18,33(3,29)30)32-20(25)28-21/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,25,28)/b16-9-/t18-,21+,22+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372703
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(pyrrol...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1
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n/an/a 0.673n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50443648
PNG
(CHEMBL3093076)
Show SMILES Fc1ncccc1[C@H](Nc1nnc(o1)-c1c[nH]c2ncccc12)C1CC1 |r|
Show InChI InChI=1S/C18H15FN6O/c19-15-12(4-2-7-20-15)14(10-5-6-10)23-18-25-24-17(26-18)13-9-22-16-11(13)3-1-8-21-16/h1-4,7-10,14H,5-6H2,(H,21,22)(H,23,25)/t14-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay

Bioorg Med Chem Lett 23: 6396-400 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.055
BindingDB Entry DOI: 10.7270/Q2P84DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510982
PNG
(CHEMBL4473740)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C21H20ClF2N5O2S/c1-20(15-8-21(15,18(31)29(2)3)32-19(25)28-20)12-6-11(7-13(23)16(12)24)27-17(30)14-5-4-10(22)9-26-14/h4-7,9,15H,8H2,1-3H3,(H2,25,28)(H,27,30)/t15-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510984
PNG
(CHEMBL4456778)
Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(OCC#C)cn2)cc(F)c1F |r,c:10|
Show InChI InChI=1S/C23H22F2N4O3S/c1-4-7-32-14-5-6-17(27-11-14)20(30)28-13-8-15(19(25)16(24)9-13)22(2)18-10-23(18,12-31-3)33-21(26)29-22/h1,5-6,8-9,11,18H,7,10,12H2,2-3H3,(H2,26,29)(H,28,30)/t18-,22+,23+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372735
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-(tri...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC(CC1)C(F)(F)F)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372743
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-meth...)
Show SMILES CC1CCN(CC1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16|
Show InChI InChI=1S/C27H27F2N5OS/c1-16-7-9-34(10-8-16)24(35)27-13-23(27)26(2,33-25(31)36-27)19-11-17(3-5-20(19)28)12-21(29)22-6-4-18(14-30)15-32-22/h3-6,11-12,15-16,23H,7-10,13H2,1-2H3,(H2,31,33)/b21-12-/t23-,26+,27-/m0/s1
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n/an/a 0.793n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50497975
PNG
(CHEMBL3319207)
Show SMILES O=C(c1nc2ccccc2[nH]1)c1ccc(Oc2nccnc2C2CCOCC2)cc1
Show InChI InChI=1S/C23H20N4O3/c28-21(22-26-18-3-1-2-4-19(18)27-22)16-5-7-17(8-6-16)30-23-20(24-11-12-25-23)15-9-13-29-14-10-15/h1-8,11-12,15H,9-10,13-14H2,(H,26,27)
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n/an/a 0.800n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...

J Med Chem 57: 6632-41 (2014)


Article DOI: 10.1021/jm500713j
BindingDB Entry DOI: 10.7270/Q26H4MD0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372922
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC2(CCO2)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C27H25F2N5O2S/c1-25(18-10-16(2-4-19(18)28)11-20(29)21-5-3-17(13-30)14-32-21)22-12-27(22,37-24(31)33-25)23(35)34-8-6-26(15-34)7-9-36-26/h2-5,10-11,14,22H,6-9,12,15H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26?,27-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372928
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-hydroxypy...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](O)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H23F2N5O2S/c1-24(21-10-25(21,35-23(29)31-24)22(34)32-7-6-16(33)13-32)17-8-14(2-4-18(17)26)9-19(27)20-5-3-15(11-28)12-30-20/h2-5,8-9,12,16,21,33H,6-7,10,13H2,1H3,(H2,29,31)/b19-9-/t16-,21+,24-,25+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372883
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1cnc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C(=O)N(C)C |t:25|
Show InChI InChI=1S/C24H24F2N6O2S/c1-5-6-7-34-19-13-28-17(12-29-19)16(25)9-14-8-15(20(26)30-11-14)23(2)18-10-24(18,21(33)32(3)4)35-22(27)31-23/h8-9,11-13,18H,7,10H2,1-4H3,(H2,27,31)/b16-9-/t18-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50510985
PNG
(CHEMBL4579155)
Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)cc(F)c1F |r,c:10|
Show InChI InChI=1S/C21H20F5N5O3S/c1-19(14-5-20(14,8-33-2)35-18(27)31-19)11-3-10(4-12(22)16(11)23)30-17(32)13-6-29-15(7-28-13)34-9-21(24,25)26/h3-4,6-7,14H,5,8-9H2,1-2H3,(H2,27,31)(H,30,32)/t14-,19+,20+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510987
PNG
(CHEMBL4472708)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510991
PNG
(CHEMBL4564735)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,24|
Show InChI InChI=1S/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372889
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)cnc1F |t:2|
Show InChI InChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19+,24-,25+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50443649
PNG
(CHEMBL3093075)
Show SMILES Fc1ccccc1[C@H](Nc1nnc(o1)-c1c[nH]c2ncccc12)C1CC1 |r|
Show InChI InChI=1S/C19H16FN5O/c20-15-6-2-1-4-13(15)16(11-7-8-11)23-19-25-24-18(26-19)14-10-22-17-12(14)5-3-9-21-17/h1-6,9-11,16H,7-8H2,(H,21,22)(H,23,25)/t16-/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay

Bioorg Med Chem Lett 23: 6396-400 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.055
BindingDB Entry DOI: 10.7270/Q2P84DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372755
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(cyclopropylethy...)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(cn2)C#CC2CC2)ccc1F |t:11|
Show InChI InChI=1S/C26H25F2N5OS/c1-25(22-12-26(22,23(34)33(2)3)35-24(29)32-25)18-10-16(7-9-19(18)27)11-20(28)21-14-30-17(13-31-21)8-6-15-4-5-15/h7,9-11,13-15,22H,4-5,12H2,1-3H3,(H2,29,32)/b20-11-/t22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372742
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(piperi...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C26H25F2N5OS/c1-25(22-13-26(22,35-24(30)32-25)23(34)33-9-3-2-4-10-33)18-11-16(5-7-19(18)27)12-20(28)21-8-6-17(14-29)15-31-21/h5-8,11-12,15,22H,2-4,9-10,13H2,1H3,(H2,30,32)/b20-12-/t22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372741
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(3-meth...)
Show SMILES CC1CCCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16|
Show InChI InChI=1S/C27H27F2N5OS/c1-16-4-3-9-34(15-16)24(35)27-12-23(27)26(2,33-25(31)36-27)19-10-17(5-7-20(19)28)11-21(29)22-8-6-18(13-30)14-32-22/h5-8,10-11,14,16,23H,3-4,9,12,15H2,1-2H3,(H2,31,33)/b21-11-/t16?,23-,26+,27-/m0/s1
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n/an/a 0.867n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372903
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxy-3...)
Show SMILES C[C@]1(O)CCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:16|
Show InChI InChI=1S/C26H25F2N5O2S/c1-24(35)7-8-33(14-24)22(34)26-11-21(26)25(2,32-23(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13,21,35H,7-8,11,14H2,1-2H3,(H2,30,32)/b19-10-/t21-,24-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
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