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PubMed code 26937601

Compile data set for download or QSAR
Found 55 hits of Enzyme Inhibition Constant Data   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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 5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102945
PNG
(US8541427, 16)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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 6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50398689
PNG
(CHEMBL2178713)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
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 6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102946
PNG
(US8541427, 17)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1
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 7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102937
PNG
(US8541427, 8)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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 8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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 9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164509
PNG
(CHEMBL3798199)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C17H18ClFN6O2S/c1-8-12(19)13(27-3)22-16(21-8)25-6-9-14(26)24(2)15(20)23-17(9,7-25)10-4-5-11(18)28-10/h4-5,9H,6-7H2,1-3H3,(H2,20,23)/t9-,17-/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 recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164508
PNG
(CHEMBL3797321)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CC)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C18H20ClFN6O2S/c1-4-10-13(20)14(28-3)23-17(22-10)26-7-9-15(27)25(2)16(21)24-18(9,8-26)11-5-6-12(19)29-11/h5-6,9H,4,7-8H2,1-3H3,(H2,21,24)/t9-,18-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164507
PNG
(CHEMBL3798760)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CCC)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-5-11-14(21)15(29-3)24-18(23-11)27-8-10-16(28)26(2)17(22)25-19(10,9-27)12-6-7-13(20)30-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,25)/t10-,19-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164510
PNG
(CHEMBL3798544)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102940
PNG
(US8541427, 11)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102958
PNG
(US8541427, 29)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cc(F)c(F)c1F |r,c:19|
Show InChI InChI=1S/C19H17F5N6O2/c1-7-12(22)15(32-3)27-18(26-7)30-5-8-16(31)29(2)17(25)28-19(8,6-30)11-9(20)4-10(21)13(23)14(11)24/h4,8H,5-6H2,1-3H3,(H2,25,28)/t8-,19-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102941
PNG
(US8541427, 12)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C19H21FN6O2/c1-11-14(20)15(28-3)23-18(22-11)26-9-13-16(27)25(2)17(21)24-19(13,10-26)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H2,21,24)/t13-,19+/m0/s1
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 36n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164505
PNG
(CHEMBL3797680)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(SC)n1 |r|
Show InChI InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
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 45n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164506
PNG
(CHEMBL3799339)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OCC)n1 |r|
Show InChI InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1
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 48n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102969
PNG
(US8541427, 40)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)ccc(F)c1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-13(22)15(31-3)26-18(25-8)29-6-9-16(30)28(2)17(24)27-19(9,7-29)12-10(20)4-5-11(21)14(12)23/h4-5,9H,6-7H2,1-3H3,(H2,24,27)/t9-,19-/m0/s1
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 53n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164511
PNG
(CHEMBL3800447)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1S/C17H16FN7O2S/c1-24-14(26)10-7-25(16-21-6-11(18)13(22-16)27-2)8-17(10,23-15(24)20)12-4-3-9(5-19)28-12/h3-4,6,10H,7-8H2,1-2H3,(H2,20,23)/t10-,17-/m0/s1
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 57n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164504
PNG
(CHEMBL3799879)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(NC)n1 |r|
Show InChI InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
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 336n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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 4.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human histamine H2 receptor

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))		BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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 1.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human motilin receptor

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102946
PNG
(US8541427, 17)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102945
PNG
(US8541427, 16)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102937
PNG
(US8541427, 8)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164505
PNG
(CHEMBL3797680)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(SC)n1 |r|
Show InChI InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164510
PNG
(CHEMBL3798544)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102940
PNG
(US8541427, 11)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164509
PNG
(CHEMBL3798199)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C17H18ClFN6O2S/c1-8-12(19)13(27-3)22-16(21-8)25-6-9-14(26)24(2)15(20)23-17(9,7-25)10-4-5-11(18)28-10/h4-5,9H,6-7H2,1-3H3,(H2,20,23)/t9-,17-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102941
PNG
(US8541427, 12)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C19H21FN6O2/c1-11-14(20)15(28-3)23-18(22-11)26-9-13-16(27)25(2)17(21)24-19(13,10-26)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H2,21,24)/t13-,19+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102958
PNG
(US8541427, 29)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cc(F)c(F)c1F |r,c:19|
Show InChI InChI=1S/C19H17F5N6O2/c1-7-12(22)15(32-3)27-18(26-7)30-5-8-16(31)29(2)17(25)28-19(8,6-30)11-9(20)4-10(21)13(23)14(11)24/h4,8H,5-6H2,1-3H3,(H2,25,28)/t8-,19-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164504
PNG
(CHEMBL3799879)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(NC)n1 |r|
Show InChI InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
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n/an/a 157n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164507
PNG
(CHEMBL3798760)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CCC)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-5-11-14(21)15(29-3)24-18(23-11)27-8-10-16(28)26(2)17(22)25-19(10,9-27)12-6-7-13(20)30-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,25)/t10-,19-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164508
PNG
(CHEMBL3797321)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CC)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C18H20ClFN6O2S/c1-4-10-13(20)14(28-3)23-17(22-10)26-7-9-15(27)25(2)16(21)24-18(9,8-26)11-5-6-12(19)29-11/h5-6,9H,4,7-8H2,1-3H3,(H2,21,24)/t9-,18-/m0/s1
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n/an/a 203n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM102969
PNG
(US8541427, 40)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)ccc(F)c1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-13(22)15(31-3)26-18(25-8)29-6-9-16(30)28(2)17(24)27-19(9,7-29)12-10(20)4-5-11(21)14(12)23/h4-5,9H,6-7H2,1-3H3,(H2,24,27)/t9-,19-/m0/s1
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n/an/a 234n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164511
PNG
(CHEMBL3800447)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1S/C17H16FN7O2S/c1-24-14(26)10-7-25(16-21-6-11(18)13(22-16)27-2)8-17(10,23-15(24)20)12-4-3-9(5-19)28-12/h3-4,6,10H,7-8H2,1-2H3,(H2,20,23)/t10-,17-/m0/s1
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n/an/a 238n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164506
PNG
(CHEMBL3799339)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OCC)n1 |r|
Show InChI InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1
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n/an/a 361n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50164509
PNG
(CHEMBL3798199)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C17H18ClFN6O2S/c1-8-12(19)13(27-3)22-16(21-8)25-6-9-14(26)24(2)15(20)23-17(9,7-25)10-4-5-11(18)28-10/h4-5,9H,6-7H2,1-3H3,(H2,20,23)/t9-,17-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102940
PNG
(US8541427, 11)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102937
PNG
(US8541427, 8)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102969
PNG
(US8541427, 40)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)ccc(F)c1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-13(22)15(31-3)26-18(25-8)29-6-9-16(30)28(2)17(24)27-19(9,7-29)12-10(20)4-5-11(21)14(12)23/h4-5,9H,6-7H2,1-3H3,(H2,24,27)/t9-,19-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50164510
PNG
(CHEMBL3798544)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102941
PNG
(US8541427, 12)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C19H21FN6O2/c1-11-14(20)15(28-3)23-18(22-11)26-9-13-16(27)25(2)17(21)24-19(13,10-26)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H2,21,24)/t13-,19+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50398689
PNG
(CHEMBL2178713)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102945
PNG
(US8541427, 16)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102958
PNG
(US8541427, 29)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cc(F)c(F)c1F |r,c:19|
Show InChI InChI=1S/C19H17F5N6O2/c1-7-12(22)15(32-3)27-18(26-7)30-5-8-16(31)29(2)17(25)28-19(8,6-30)11-9(20)4-10(21)13(23)14(11)24/h4,8H,5-6H2,1-3H3,(H2,25,28)/t8-,19-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM102946
PNG
(US8541427, 17)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1
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n/an/a 3.41E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...

J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%