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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'bortolato' 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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50079527
PNG
((3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimet...)
Show SMILES CN(C)CC\C=C1\c2ccccc2COc2ccccc12
Show InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
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0.251n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202722
PNG
(CHEMBL3906929)
Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1Cc1ccccc1
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2n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202830
PNG
(CHEMBL3905009)
Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1Cc1ccc(Cl)cc1
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2.5n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202726
PNG
(CHEMBL3955589)
Show SMILES OC(=O)\C=C\C(O)=O.CN(C)CCCOc1ccccc1Cc1ccccc1
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3.20n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202831
PNG
(CHEMBL3962094)
Show SMILES OC(=O)\C=C\C(O)=O.C(CN1CCC1)Oc1ccccc1Cc1ccccc1
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6.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202728
PNG
(CHEMBL3910939)
Show SMILES OC(=O)\C=C\C(O)=O.Clc1ccc(Cc2ccccc2OC2CCNCC2)cc1
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6.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202833
PNG
(CHEMBL3984221)
Show SMILES OC(=O)\C=C\C(O)=O.C(COc1ccccc1Cc1ccccc1)CN1CCC1
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7.90n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151040
PNG
(1-[3-(2-Benzyl-phenoxy)-propyl]-pyrrolidine | CHEM...)
Show SMILES C(COc1ccccc1Cc1ccccc1)CN1CCCC1
Show InChI InChI=1S/C20H25NO/c1-2-9-18(10-3-1)17-19-11-4-5-12-20(19)22-16-8-15-21-13-6-7-14-21/h1-5,9-12H,6-8,13-17H2
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10n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202827
PNG
(CHEMBL3895427)
Show SMILES C(COc1ccccc1Cc1ccccc1)CN1CCCCC1
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13n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151046
PNG
(CHEMBL186720 | Phenyltoloxamine | [2-(2-Benzyl-phe...)
Show SMILES CN(C)CCOc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50358532
PNG
(CHEMBL1923521)
Show SMILES C(c1ccccc1)c1ccccc1OC1CCNCC1
Show InChI InChI=1S/C18H21NO/c1-2-6-15(7-3-1)14-16-8-4-5-9-18(16)20-17-10-12-19-13-11-17/h1-9,17,19H,10-14H2
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16n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151045
PNG
(1-[2-(2-Benzyl-phenoxy)-ethyl]-pyrrolidine | CHEMB...)
Show SMILES C(CN1CCCC1)Oc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C19H23NO/c1-2-8-17(9-3-1)16-18-10-4-5-11-19(18)21-15-14-20-12-6-7-13-20/h1-5,8-11H,6-7,12-16H2
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16n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202724
PNG
(CHEMBL3975229)
Show SMILES C(COc1ccccc1Cc1ccccc1)CN1CCCCCC1
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20n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151048
PNG
(1-[2-(2-Benzyl-phenoxy)-ethyl]-piperidine | CHEMBL...)
Show SMILES C(CN1CCCCC1)Oc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C20H25NO/c1-3-9-18(10-4-1)17-19-11-5-6-12-20(19)22-16-15-21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-17H2
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25n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202826
PNG
(CHEMBL3944629)
Show SMILES [I-].C[N+]1(C)CCC(CC1)Oc1ccccc1Cc1ccccc1
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25n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202828
PNG
(CHEMBL3964404)
Show SMILES OC(=O)\C=C\C(O)=O.CNCCCOc1ccccc1Cc1ccccc1
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32n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202723
PNG
(CHEMBL3943575)
Show SMILES C(CN1CCCCCC1)Oc1ccccc1Cc1ccccc1
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63n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202725
PNG
(CHEMBL3953343)
Show SMILES OC(=O)\C=C\C(O)=O.CNCCOc1ccccc1Cc1ccccc1
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100n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202731
PNG
(CHEMBL3983211)
Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1
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251n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202727
PNG
(CHEMBL3922367)
Show SMILES C1CC(CCN1)Oc1ccccc1-c1ccccc1
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316n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202832
PNG
(CHEMBL3981091)
Show SMILES OC(=O)\C=C\C(O)=O.NCCCOc1ccccc1Cc1ccccc1
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316n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202732
PNG
(CHEMBL3913361)
Show SMILES OC(=O)\C=C\C(O)=O.C(c1ccccc1)c1cccc(OC2CCNCC2)c1
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1.59E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202729
PNG
(CHEMBL3916710)
Show SMILES OC(=O)\C=C\C(O)=O.NCCOc1ccccc1Cc1ccccc1.NCCOc1ccccc1Cc1ccccc1
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1.59E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202730
PNG
(CHEMBL3904359)
Show SMILES C1CC(CCN1)Oc1ccccc1
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3.98E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202825
PNG
(CHEMBL3963375)
Show SMILES C(c1ccccc1)c1ccc(OC2CCNCC2)cc1
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1.00E+4n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330567
PNG
(CHEMBL1275915 | N-[(S)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@H](CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C34H38ClN3O3S/c35-31-16-18-33(19-17-31)42(40,41)38(21-20-28-10-4-1-5-11-28)27-32(39)26-36-22-24-37(25-23-36)34(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-19,32,34,39H,20-27H2/t32-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330566
PNG
(CHEMBL1275914 | N-[(R)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@@H](CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C34H38ClN3O3S/c35-31-16-18-33(19-17-31)42(40,41)38(21-20-28-10-4-1-5-11-28)27-32(39)26-36-22-24-37(25-23-36)34(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-19,32,34,39H,20-27H2/t32-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356525
PNG
(CHEMBL1909686)
Show SMILES OC(CN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H22Cl2N2O2/c29-24-15-14-19(16-25(24)30)28(34)31(20-8-2-1-3-9-20)17-21(33)18-32-26-12-6-4-10-22(26)23-11-5-7-13-27(23)32/h1-16,21,33H,17-18H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356521
PNG
(CHEMBL579169 | GNF-PF-1829)
Show SMILES OC(CNc1cccc2ccccc12)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C25H22N2O/c28-19(16-26-23-13-7-9-18-8-1-2-10-20(18)23)17-27-24-14-5-3-11-21(24)22-12-4-6-15-25(22)27/h1-15,19,26,28H,16-17H2
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n/an/a 2.99E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356524
PNG
(CHEMBL1909685)
Show SMILES COc1ccc(cc1)C(=O)N(CC(O)Cn1c2ccccc2c2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H26N2O3/c1-34-24-17-15-21(16-18-24)29(33)30(22-9-3-2-4-10-22)19-23(32)20-31-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31/h2-18,23,32H,19-20H2,1H3
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n/an/a 3.80E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356523
PNG
(CHEMBL1909684)
Show SMILES OC(CN(C(=O)c1ccc(Cl)cc1)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H23ClN2O2/c29-21-16-14-20(15-17-21)28(33)30(22-8-2-1-3-9-22)18-23(32)19-31-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31/h1-17,23,32H,18-19H2
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n/an/a 4.70E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330573
PNG
(CHEMBL1276932 | N-[(S)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@H](CN(CC1CC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35Cl2N3O3S/c31-28-14-13-27(19-29(28)32)39(37,38)35(20-23-11-12-23)22-26(36)21-33-15-17-34(18-16-33)30(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13-14,19,23,26,30,36H,11-12,15-18,20-22H2/t26-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356519
PNG
(CHEMBL1909699)
Show SMILES OC(CN(CCc1ccccc1)C(=O)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C30H28N2O2/c33-25(22-32-28-17-9-7-15-26(28)27-16-8-10-18-29(27)32)21-31(20-19-23-11-3-1-4-12-23)30(34)24-13-5-2-6-14-24/h1-18,25,33H,19-22H2
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n/an/a 4.80E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330570
PNG
(CHEMBL1278097 | N-[(R)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@@H](CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C34H39N3O3S/c38-32(28-37(22-21-29-13-5-1-6-14-29)41(39,40)33-19-11-4-12-20-33)27-35-23-25-36(26-24-35)34(30-15-7-2-8-16-30)31-17-9-3-10-18-31/h1-20,32,34,38H,21-28H2/t32-/m1/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330569
PNG
(CHEMBL1278005 | N-[(S)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@H](CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C33H36ClN3O3S/c34-30-16-18-32(19-17-30)41(39,40)37(24-27-10-4-1-5-11-27)26-31(38)25-35-20-22-36(23-21-35)33(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,31,33,38H,20-26H2/t31-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330572
PNG
(CHEMBL1276846 | N-[(R)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@@H](CN(CC1CC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35Cl2N3O3S/c31-28-14-13-27(19-29(28)32)39(37,38)35(20-23-11-12-23)22-26(36)21-33-15-17-34(18-16-33)30(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13-14,19,23,26,30,36H,11-12,15-18,20-22H2/t26-/m1/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330568
PNG
(CHEMBL1277921 | N-[(R)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@@H](CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C33H36ClN3O3S/c34-30-16-18-32(19-17-30)41(39,40)37(24-27-10-4-1-5-11-27)26-31(38)25-35-20-22-36(23-21-35)33(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,31,33,38H,20-26H2/t31-/m1/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50330571
PNG
(CHEMBL1278188 | N-[(S)-3-(4-Benzhydryl-piperazin-1...)
Show SMILES O[C@H](CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C34H39N3O3S/c38-32(28-37(22-21-29-13-5-1-6-14-29)41(39,40)33-19-11-4-12-20-33)27-35-23-25-36(26-24-35)34(30-15-7-2-8-16-30)31-17-9-3-10-18-31/h1-20,32,34,38H,21-28H2/t32-/m0/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


Bioorg Med Chem 18: 7991-6 (2010)


Article DOI: 10.1016/j.bmc.2010.09.032
BindingDB Entry DOI: 10.7270/Q27944X5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356530
PNG
(CHEMBL1909691)
Show SMILES Cc1ccc(cc1)N(CC(O)Cn1c2ccccc2c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C29H26N2O2/c1-21-15-17-23(18-16-21)30(29(33)22-9-3-2-4-10-22)19-24(32)20-31-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31/h2-18,24,32H,19-20H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356527
PNG
(CHEMBL1909688)
Show SMILES OC(CN(C(=O)c1ccccc1)c1ccc(cc1)[N+]([O-])=O)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H23N3O4/c32-23(19-30-26-12-6-4-10-24(26)25-11-5-7-13-27(25)30)18-29(28(33)20-8-2-1-3-9-20)21-14-16-22(17-15-21)31(34)35/h1-17,23,32H,18-19H2
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Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356528
PNG
(CHEMBL1909689)
Show SMILES OC(CN(C(=O)c1ccccc1)c1ccc(Cl)cc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H23ClN2O2/c29-21-14-16-22(17-15-21)30(28(33)20-8-2-1-3-9-20)18-23(32)19-31-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31/h1-17,23,32H,18-19H2
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Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356520
PNG
(CHEMBL1909700)
Show SMILES OC(CN(C1CCCCC1)C(=O)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H30N2O2/c31-23(20-30-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30)19-29(22-13-5-2-6-14-22)28(32)21-11-3-1-4-12-21/h1,3-4,7-12,15-18,22-23,31H,2,5-6,13-14,19-20H2
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Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356517
PNG
(CHEMBL1909697)
Show SMILES Cc1ccc(CN(CC(O)Cn2c3ccccc3c3ccccc23)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H28N2O2/c1-22-15-17-23(18-16-22)19-31(30(34)24-9-3-2-4-10-24)20-25(33)21-32-28-13-7-5-11-26(28)27-12-6-8-14-29(27)32/h2-18,25,33H,19-21H2,1H3
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Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356526
PNG
(CHEMBL1909687)
Show SMILES OC(CN(C(=O)c1ccccc1)c1ccc(cc1)C(F)(F)F)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C29H23F3N2O2/c30-29(31,32)21-14-16-22(17-15-21)33(28(36)20-8-2-1-3-9-20)18-23(35)19-34-26-12-6-4-10-24(26)25-11-5-7-13-27(25)34/h1-17,23,35H,18-19H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356529
PNG
(CHEMBL1909690)
Show SMILES OC(CN(C(=O)c1ccccc1)c1ccc(F)cc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H23FN2O2/c29-21-14-16-22(17-15-21)30(28(33)20-8-2-1-3-9-20)18-23(32)19-31-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31/h1-17,23,32H,18-19H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356534
PNG
(CHEMBL1909695)
Show SMILES OC(CN(Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C29H24Cl2N2O2/c30-25-15-14-21(16-26(25)31)29(35)32(17-20-8-2-1-3-9-20)18-22(34)19-33-27-12-6-4-10-23(27)24-11-5-7-13-28(24)33/h1-16,22,34H,17-19H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356516
PNG
(CHEMBL1909696)
Show SMILES OC(CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C29H25ClN2O2/c30-23-16-14-21(15-17-23)18-31(29(34)22-8-2-1-3-9-22)19-24(33)20-32-27-12-6-4-10-25(27)26-11-5-7-13-28(26)32/h1-17,24,33H,18-20H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356522
PNG
(CHEMBL1909683)
Show SMILES OC(CN(C(=O)c1ccccc1)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H24N2O2/c31-23(20-30-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30)19-29(22-13-5-2-6-14-22)28(32)21-11-3-1-4-12-21/h1-18,23,31H,19-20H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50356531
PNG
(CHEMBL1909692)
Show SMILES OC(CN(Cc1ccccc1)C(=O)c1ccccc1)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C29H26N2O2/c32-24(21-31-27-17-9-7-15-25(27)26-16-8-10-18-28(26)31)20-30(19-22-11-3-1-4-12-22)29(33)23-13-5-2-6-14-23/h1-18,24,32H,19-21H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence-based assay


Bioorg Med Chem Lett 21: 6657-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.064
BindingDB Entry DOI: 10.7270/Q2ST7Q7H
More data for this
Ligand-Target Pair
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