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Compile Data Set for Download or QSAR

Found 32 hits with Last Name = 'goldstein' and Initial = 'sw'   
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
Aldose reductase


(Homo sapiens (Human))
BDBM50012764
PNG
((+/-)-6'-chloro-2'-methyl-(2'R,4'S)-spiro[1H,2H-im...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
Show InChI InChI=1S/C11H10ClN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012764
PNG
((+/-)-6'-chloro-2'-methyl-(2'R,4'S)-spiro[1H,2H-im...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
Show InChI InChI=1S/C11H10ClN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012762
PNG
((+)6'-chloro-2'-methyl-2,5-dioxo-(2'R,4'S)-spiro[1...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)c[n+]([O-])c2O1
Show InChI InChI=1S/C11H10ClN3O4/c1-5-3-11(9(16)13-10(17)14-11)7-2-6(12)4-15(18)8(7)19-5/h2,4-5H,3H2,1H3,(H2,13,14,16,17)/t5-,11+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/s2
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n/an/a 170n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012761
PNG
((+/-)-6'-bromo-2'-methyl-(2'R,4'S)-spiro[1H,2H-imi...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Br)cnc2O1
Show InChI InChI=1S/C11H10BrN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012767
PNG
((+/-)-6'-chloro-2'-methyl-(2'S,4'S)-spiro[1H,2H-im...)
Show SMILES C[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
Show InChI InChI=1S/C11H10ClN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11-/m0/s1
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n/an/a 890n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50012762
PNG
((+)6'-chloro-2'-methyl-2,5-dioxo-(2'R,4'S)-spiro[1...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)c[n+]([O-])c2O1
Show InChI InChI=1S/C11H10ClN3O4/c1-5-3-11(9(16)13-10(17)14-11)7-2-6(12)4-15(18)8(7)19-5/h2,4-5H,3H2,1H3,(H2,13,14,16,17)/t5-,11+/m1/s1
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n/an/a 950n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397731
PNG
(CHEMBL2181984)
Show SMILES Brc1ccc2c(c1)C(CCS2(=O)=O)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012760
PNG
((+/-)-6'-fluoro-2'-methyl-(2'R,4'S)-spiro[1H,2H-im...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)cnc2O1
Show InChI InChI=1S/C11H10FN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11+/m1/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397733
PNG
(CHEMBL2181982)
Show SMILES Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc32)ccc1C#N
Show InChI InChI=1/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012763
PNG
((-)-6'-chloro-2'-methyl-(2'S,4'R)-spiro[1H,2H-imid...)
Show SMILES C[C@H]1C[C@@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
Show InChI InChI=1S/C11H10ClN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11+/m0/s1
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n/an/a 3.09E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397731
PNG
(CHEMBL2181984)
Show SMILES Brc1ccc2c(c1)C(CCS2(=O)=O)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Glucagon receptor


(Rattus norvegicus)
BDBM50280717
PNG
(CHEMBL557974 | CP-99711 | N-[6,7-Dichloro-3-((E)-s...)
Show SMILES CN(C)CCCN(C)c1nc2cc(Cl)c(Cl)cc2nc1\C=C\c1ccccc1
Show InChI InChI=1S/C22H24Cl2N4/c1-27(2)12-7-13-28(3)22-19(11-10-16-8-5-4-6-9-16)25-20-14-17(23)18(24)15-21(20)26-22/h4-6,8-11,14-15H,7,12-13H2,1-3H3/b11-10+
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested against glucagon receptor for its ability to displace radiolabelled ([125I]-glucagon) in male Dawley rat liver


Bioorg Med Chem Lett 2: 915-918 (1992)


Article DOI: 10.1016/S0960-894X(00)80587-9
BindingDB Entry DOI: 10.7270/Q24J0F16
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397732
PNG
(CHEMBL2181983)
Show SMILES Brc1ccc2SCCC(OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc3ccccc43)c2c1
Show InChI InChI=1/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397733
PNG
(CHEMBL2181982)
Show SMILES Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc32)ccc1C#N
Show InChI InChI=1/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/s2
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n/an/a 6.26E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012765
PNG
((+/-)-6'-chloro-(4'S)-spiro[1H,2H-imidazole-4,4'-(...)
Show SMILES Clc1cnc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C10H8ClN3O3/c11-5-3-6-7(12-4-5)17-2-1-10(6)8(15)13-9(16)14-10/h3-4H,1-2H2,(H2,13,14,15,16)/t10-/m0/s1
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n/an/a 6.45E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397735
PNG
(CHEMBL2181980)
Show SMILES O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/s2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50012766
PNG
((+/-)-2'-methyl-(2'R,4'S)-spiro[1H,2H-imidazole-4,...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cccnc2O1
Show InChI InChI=1S/C11H11N3O3/c1-6-5-11(9(15)13-10(16)14-11)7-3-2-4-12-8(7)17-6/h2-4,6H,5H2,1H3,(H2,13,14,15,16)/t6-,11+/m1/s1
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n/an/a 7.22E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397730
PNG
(CHEMBL2181985)
Show SMILES O=C(OC1(CCCCC1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/s2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397735
PNG
(CHEMBL2181980)
Show SMILES O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/s2
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n/an/a 1.22E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397737
PNG
(CHEMBL2181978)
Show SMILES COC(=O)N1CCC(CC1)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C19H23N3O5/c1-26-18(25)22-8-6-12(7-9-22)27-16(23)15-10-19(11-20-15)13-4-2-3-5-14(13)21-17(19)24/h2-5,12,15,20H,6-11H2,1H3,(H,21,24)/t15-,19-/s2
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n/an/a 1.40E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397732
PNG
(CHEMBL2181983)
Show SMILES Brc1ccc2SCCC(OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc3ccccc43)c2c1
Show InChI InChI=1/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
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n/an/a 2.26E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397730
PNG
(CHEMBL2181985)
Show SMILES O=C(OC1(CCCCC1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/s2
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n/an/a 2.54E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397734
PNG
(CHEMBL2181981)
Show SMILES Brc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc32)cc1
Show InChI InChI=1/C19H17BrN2O3/c20-13-7-5-12(6-8-13)10-25-17(23)16-9-19(11-21-16)14-3-1-2-4-15(14)22-18(19)24/h1-8,16,21H,9-11H2,(H,22,24)/t16-,19-/s2
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n/an/a 2.95E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397738
PNG
(CHEMBL2181998)
Show SMILES O=C(OC1CCOCC1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/s2
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n/an/a 3.20E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397736
PNG
(CHEMBL2181979)
Show SMILES O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/s2
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n/an/a 3.30E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397737
PNG
(CHEMBL2181978)
Show SMILES COC(=O)N1CCC(CC1)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C19H23N3O5/c1-26-18(25)22-8-6-12(7-9-22)27-16(23)15-10-19(11-20-15)13-4-2-3-5-14(13)21-17(19)24/h2-5,12,15,20H,6-11H2,1H3,(H,21,24)/t15-,19-/s2
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n/an/a 8.37E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397736
PNG
(CHEMBL2181979)
Show SMILES O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/s2
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n/an/a 8.57E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397738
PNG
(CHEMBL2181998)
Show SMILES O=C(OC1CCOCC1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/s2
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n/an/a 1.14E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397739
PNG
(CHEMBL2181997)
Show SMILES COC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C13H14N2O3/c1-18-11(16)10-6-13(7-14-10)8-4-2-3-5-9(8)15-12(13)17/h2-5,10,14H,6-7H2,1H3,(H,15,17)/t10-,13-/s2
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n/an/a 2.42E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397740
PNG
(CHEMBL2181988)
Show SMILES O=C1Nc2ccccc2[C@]11CCNC1
Show InChI InChI=1/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/s2
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n/an/a 1.10E+6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397740
PNG
(CHEMBL2181988)
Show SMILES O=C1Nc2ccccc2[C@]11CCNC1
Show InChI InChI=1/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/s2
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n/an/an/a 1.40E+6n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 binding to biotinylated stat-val peptide after 6 mins by octet assay


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)