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Compile Data Set for Download or QSAR

Found 163 hits with Last Name = 'wolfe' and Initial = 'a'   
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
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM50109574
PNG
(3-Dimethylcarbamoyloxy-2-(2,2-diphenyl-propionylox...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
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 3.14E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM50109575
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)OC1=CCCN(C)C1COC(=O)C(C)(c1ccccc1)c1ccccc1 |t:6|
Show InChI InChI=1S/C25H30N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-10,12-16,21H,11,17-18H2,1-4H3
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 5.53E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))		BDBM50109574
PNG
(3-Dimethylcarbamoyloxy-2-(2,2-diphenyl-propionylox...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
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 5.62E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM50109572
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)Oc1cccnc1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O4/c1-24(18-11-6-4-7-12-18,19-13-8-5-9-14-19)22(27)29-17-20-21(15-10-16-25-20)30-23(28)26(2)3/h4-16H,17H2,1-3H3
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 8.51E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))		BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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 1.97E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))		BDBM50109572
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)Oc1cccnc1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O4/c1-24(18-11-6-4-7-12-18,19-13-8-5-9-14-19)22(27)29-17-20-21(15-10-16-25-20)30-23(28)26(2)3/h4-16H,17H2,1-3H3
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 3.88E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))		BDBM50109575
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)OC1=CCCN(C)C1COC(=O)C(C)(c1ccccc1)c1ccccc1 |t:6|
Show InChI InChI=1S/C25H30N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-10,12-16,21H,11,17-18H2,1-4H3
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 4.59E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))		BDBM50109573
PNG
(CHEMBL173694 | Dimethyl-carbamic acid 2-hydroxymet...)
Show SMILES CN(C)C(=O)Oc1cccnc1CO
Show InChI InChI=1S/C9H12N2O3/c1-11(2)9(13)14-8-4-3-5-10-7(8)6-12/h3-5,12H,6H2,1-2H3
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 5.21E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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 1.14E+5n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM50109573
PNG
(CHEMBL173694 | Dimethyl-carbamic acid 2-hydroxymet...)
Show SMILES CN(C)C(=O)Oc1cccnc1CO
Show InChI InChI=1S/C9H12N2O3/c1-11(2)9(13)14-8-4-3-5-10-7(8)6-12/h3-5,12H,6H2,1-2H3
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 1.38E+6n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23400
PNG
((2Z)-4-(3-benzylphenyl)-2-hydroxy-4-oxobut-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123468
PNG
(CHEMBL32865 | [3-Benzyl-5-(1,1-dioxo-1lambda 6 -is...)
Show SMILES Oc1c(ncc2cccnc12)C(=O)c1cc(CN2CCCS2(=O)=O)cc(Cc2ccccc2)c1
Show InChI InChI=1S/C26H23N3O4S/c30-25(24-26(31)23-21(16-28-24)8-4-9-27-23)22-14-19(12-18-6-2-1-3-7-18)13-20(15-22)17-29-10-5-11-34(29,32)33/h1-4,6-9,13-16,31H,5,10-12,17H2
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360722
PNG
(CHEMBL1934294)
Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C31H39BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1,3-4,8-9,13-14,18,23-24,28-29,33H,2,5-7,10-12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in cell-free system

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50360723
PNG
(CHEMBL1934295)
Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r|
Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE2

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360723
PNG
(CHEMBL1934295)
Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r|
Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in cell-free system

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360724
PNG
(CHEMBL1934296)
Show SMILES Cc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r|
Show InChI InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/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 cell-free system

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123469
PNG
((3-Benzyl-phenyl)-(8-hydroxy-[1,6]naphthyridin-7-y...)
Show SMILES Oc1c(ncc2cccnc12)C(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C22H16N2O2/c25-21(20-22(26)19-18(14-24-20)10-5-11-23-19)17-9-4-8-16(13-17)12-15-6-2-1-3-7-15/h1-11,13-14,26H,12H2
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123471
PNG
((4-Benzyl-pyridin-2-yl)-(8-hydroxy-quinolin-7-yl)-...)
Show SMILES Oc1c(ccc2cccnc12)C(=O)c1cc(Cc2ccccc2)ccn1
Show InChI InChI=1S/C22H16N2O2/c25-21(18-9-8-17-7-4-11-24-20(17)22(18)26)19-14-16(10-12-23-19)13-15-5-2-1-3-6-15/h1-12,14,26H,13H2
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360721
PNG
(CHEMBL1934293)
Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2c2ccccc2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C31H33BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1-6,8-11,13-14,18,24,28-29,33H,7,12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in cell-free system

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095515
PNG
(4-[3-(2-Fluoro-benzyl)-phenyl]-2,4-dioxo-butyric a...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2F)c1
Show InChI InChI=1S/C17H13FO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023916
PNG
(CHEMBL145335)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2cccc(Cl)c2)c1
Show InChI InChI=1S/C17H13ClO4/c18-14-6-2-4-12(9-14)7-11-3-1-5-13(8-11)15(19)10-16(20)17(21)22/h1-6,8-9H,7,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360724
PNG
(CHEMBL1934296)
Show SMILES Cc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r|
Show InChI InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023918
PNG
(CHEMBL357909)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2Cl)c1
Show InChI InChI=1S/C17H13ClO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023917
PNG
(CHEMBL147147)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2)c1
Show InChI InChI=1S/C17H13FO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023915
PNG
(CHEMBL343646)
Show SMILES CC(C)Oc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C20H20O5/c1-13(2)25-19-9-8-15(10-14-6-4-3-5-7-14)11-16(19)17(21)12-18(22)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against recombinant HIV-1 Integrase (0.1 uM) in strand transfer enzyme assay

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23400
PNG
((2Z)-4-(3-benzylphenyl)-2-hydroxy-4-oxobut-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023914
PNG
(CHEMBL148241)
Show SMILES CCOc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C19H18O5/c1-2-24-18-9-8-14(10-13-6-4-3-5-7-13)11-15(18)16(20)12-17(21)19(22)23/h3-9,11H,2,10,12H2,1H3,(H,22,23)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50176132
PNG
((Z)-4-(5-Benzyl-2-methoxy-phenyl)-2-hydroxy-4-oxo-...)
Show SMILES COc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C18H16O5/c1-23-17-8-7-13(9-12-5-3-2-4-6-12)10-14(17)15(19)11-16(20)18(21)22/h2-8,10H,9,11H2,1H3,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM25363
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-me...)
Show SMILES Cc1ccccc1-c1cccc(CN2CCC3(CC2)N(C(O)=NC3=NC2CCCCC2)c2cccc(F)c2)c1 |w:24.27,c:23|
Show InChI InChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39)
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n/an/a 110n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...

J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095510
PNG
(4-(3-Benzyl-5-methoxy-phenyl)-2,4-dioxo-butyric ac...)
Show SMILES COc1cc(Cc2ccccc2)cc(c1)C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C18H16O5/c1-23-15-9-13(7-12-5-3-2-4-6-12)8-14(10-15)16(19)11-17(20)18(21)22/h2-6,8-10H,7,11H2,1H3,(H,21,22)
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360720
PNG
(CHEMBL1934292)
Show SMILES O=C([C@@H]1CNC[C@]11CCCc2ccccc12)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in cell-free system

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50095516
PNG
(4-(3-Benzyl-4-methoxy-phenyl)-2,4-dioxo-butyric ac...)
Show SMILES COc1ccc(cc1Cc1ccccc1)C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C18H16O5/c1-23-17-8-7-13(15(19)11-16(20)18(21)22)10-14(17)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3,(H,21,22)
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095513
PNG
(4-(5-Benzyl-thiophen-3-yl)-2,4-dioxo-butyric acid ...)
Show SMILES OC(=O)C(=O)CC(=O)c1csc(Cc2ccccc2)c1
Show InChI InChI=1S/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,18,19)
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n/an/a 160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23399
PNG
(4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM50109574
PNG
(3-Dimethylcarbamoyloxy-2-(2,2-diphenyl-propionylox...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
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n/an/a 170n/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
50 percent inhibitory concentration of Butyrylcholinesterase (BChE)

J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095511
PNG
(4-(2-Benzyl-thiophen-3-yl)-2,4-dioxo-butyric acid ...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccsc1Cc1ccccc1
Show InChI InChI=1S/C15H12O4S/c16-12(9-13(17)15(18)19)11-6-7-20-14(11)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)
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n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095507
PNG
(4-(1-Benzyl-1H-pyrrol-2-yl)-2,4-dioxo-butyric acid...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccccc1
Show InChI InChI=1S/C15H13NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
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n/an/a 220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095504
PNG
(4-[3-(3-Fluoro-benzyl)-phenyl]-2,4-dioxo-butyric a...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2cccc(F)c2)c1
Show InChI InChI=1S/C17H13FO4/c18-14-6-2-4-12(9-14)7-11-3-1-5-13(8-11)15(19)10-16(20)17(21)22/h1-6,8-9H,7,10H2,(H,21,22)
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n/an/a 250n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123470
PNG
((3-Benzyl-phenyl)-(8-hydroxy-quinolin-7-yl)-methan...)
Show SMILES Oc1c(ccc2cccnc12)C(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C23H17NO2/c25-22(20-12-11-18-10-5-13-24-21(18)23(20)26)19-9-4-8-17(15-19)14-16-6-2-1-3-7-16/h1-13,15,26H,14H2
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n/an/a 370n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50258280
PNG
(4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cn(C)c(N)n1
Show InChI InChI=1S/C20H22N4O4/c1-23-12-18(22-20(23)21)17(13-4-7-16(27-2)8-5-13)11-14-10-15(24(25)26)6-9-19(14)28-3/h4-10,12,17H,11H2,1-3H3,(H2,21,22)
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n/an/a 470n/an/an/an/a6.5n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) at pH 6.5

Bioorg Med Chem Lett 19: 2977-80 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.033
BindingDB Entry DOI: 10.7270/Q2XS5V96
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095508
PNG
(4-(1-Benzyl-1H-pyrrol-3-yl)-2,4-dioxo-butyric acid...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccn(Cc2ccccc2)c1
Show InChI InChI=1S/C15H13NO4/c17-13(8-14(18)15(19)20)12-6-7-16(10-12)9-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095502
PNG
(4-(5-Benzyl-thiophen-2-yl)-2,4-dioxo-butyric acid ...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc(Cc2ccccc2)s1
Show InChI InChI=1S/C15H12O4S/c16-12(9-13(17)15(18)19)14-7-6-11(20-14)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360723
PNG
(CHEMBL1934295)
Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r|
Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1
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n/an/a 570n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123472
PNG
(7-Benzyl-1,2-dihydroxy-xanthen-9-one | CHEMBL28809...)
Show SMILES Oc1ccc2oc3ccc(Cc4ccccc4)cc3c(=O)c2c1O
Show InChI InChI=1S/C20H14O4/c21-15-7-9-17-18(20(15)23)19(22)14-11-13(6-8-16(14)24-17)10-12-4-2-1-3-5-12/h1-9,11,21,23H,10H2
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n/an/a 600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360717
PNG
(CHEMBL1934289)
Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H29BrN2O/c29-26-14-8-7-13-23(26)24-18-30-19-25(24)28(32)31-16-15-22(20-9-3-1-4-10-20)17-27(31)21-11-5-2-6-12-21/h1-14,22,24-25,27,30H,15-19H2/t22-,24+,25-,27+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in cell-free system

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095500
PNG
(4-[3-(4-Chloro-benzyl)-phenyl]-2,4-dioxo-butyric a...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C17H13ClO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123467
PNG
((3-Benzyl-phenyl)-(3-hydroxy-furo[3,2-b]pyridin-2-...)
Show SMILES Oc1c(oc2cccnc12)C(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C21H15NO3/c23-19(21-20(24)18-17(25-21)10-5-11-22-18)16-9-4-8-15(13-16)12-14-6-2-1-3-7-14/h1-11,13,24H,12H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50258849
PNG
(4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1csc(N)n1
Show InChI InChI=1S/C19H19N3O4S/c1-25-15-6-3-12(4-7-15)16(17-11-27-19(20)21-17)10-13-9-14(22(23)24)5-8-18(13)26-2/h3-9,11,16H,10H2,1-2H3,(H2,20,21)
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n/an/a 1.10E+3n/an/an/an/a4.5n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) at pH 4.5

Bioorg Med Chem Lett 19: 2977-80 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.033
BindingDB Entry DOI: 10.7270/Q2XS5V96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50360722
PNG
(CHEMBL1934294)
Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C31H39BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1,3-4,8-9,13-14,18,23-24,28-29,33H,2,5-7,10-12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage

Bioorg Med Chem Lett 22: 240-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.024
BindingDB Entry DOI: 10.7270/Q2QR4XJK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50258280
PNG
(4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cn(C)c(N)n1
Show InChI InChI=1S/C20H22N4O4/c1-23-12-18(22-20(23)21)17(13-4-7-16(27-2)8-5-13)11-14-10-15(24(25)26)6-9-19(14)28-3/h4-10,12,17H,11H2,1-3H3,(H2,21,22)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by sAPP_NF cell based assay

Bioorg Med Chem Lett 19: 2977-80 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.033
BindingDB Entry DOI: 10.7270/Q2XS5V96
More data for this
Ligand-Target Pair
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