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Compile Data Set for Download or QSAR

Found 11 hits of Enz. Inhib. data with enzyme = 'beta-Secretase (BACE-1)' and Substrate = 'BACE Substrate Peptide'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32389
PNG
(phenyl-substituted sulfonamides, 6f)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N(CCCNCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C32H39N5O4S2/c33-29-13-17-31(18-14-29)42(38,39)36(25-27-9-3-1-4-10-27)23-7-21-35-22-8-24-37(26-28-11-5-2-6-12-28)43(40,41)32-19-15-30(34)16-20-32/h1-6,9-20,35H,7-8,21-26,33-34H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.40E+4 -5.72n/an/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32386
PNG
(phenyl-substituted sulfonamides, 6c)
Show SMILES O=S(=O)(N(CCCNCCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H37N3O4S2/c36-40(37,31-19-9-3-10-20-31)34(27-29-15-5-1-6-16-29)25-13-23-33-24-14-26-35(28-30-17-7-2-8-18-30)41(38,39)32-21-11-4-12-22-32/h1-12,15-22,33H,13-14,23-28H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.50E+5 -5.21n/an/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32387
PNG
(phenyl-substituted sulfonamides, 6d)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N(CCNCCN(Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32388
PNG
(phenyl-substituted sulfonamides, 6e)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N(CCCNCCN(Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C31H37N5O4S2/c32-28-12-16-30(17-13-28)41(37,38)35(24-26-8-3-1-4-9-26)22-7-20-34-21-23-36(25-27-10-5-2-6-11-27)42(39,40)31-18-14-29(33)15-19-31/h1-6,8-19,34H,7,20-25,32-33H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32384
PNG
(phenyl-substituted sulfonamides, 6a)
Show SMILES O=S(=O)(N(CCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H33N3O4S2/c34-38(35,29-17-9-3-10-18-29)32(25-27-13-5-1-6-14-27)23-21-31-22-24-33(26-28-15-7-2-8-16-28)39(36,37)30-19-11-4-12-20-30/h1-20,31H,21-26H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32390
PNG
(iso-butyl-substituted sulfonamide, 9a)
Show SMILES CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H37N3O4S2/c1-21(2)19-26(32(28,29)23-11-7-5-8-12-23)17-15-25-16-18-27(20-22(3)4)33(30,31)24-13-9-6-10-14-24/h5-14,21-22,25H,15-20H2,1-4H3
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32391
PNG
(iso-butyl-substituted sulfonamide, 9b)
Show SMILES CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C24H39N5O4S2/c1-19(2)17-28(34(30,31)23-9-5-21(25)6-10-23)15-13-27-14-16-29(18-20(3)4)35(32,33)24-11-7-22(26)8-12-24/h5-12,19-20,27H,13-18,25-26H2,1-4H3
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32392
PNG
(carboxamide, 12a)
Show SMILES O=C(Cc1ccccc1)N(CCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C34H37N3O2/c38-33(25-29-13-5-1-6-14-29)36(27-31-17-9-3-10-18-31)23-21-35-22-24-37(28-32-19-11-4-12-20-32)34(39)26-30-15-7-2-8-16-30/h1-20,35H,21-28H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32393
PNG
(carboxamide, 12b)
Show SMILES O=C(Cc1ccccc1)N(CCCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C35H39N3O2/c39-34(26-30-14-5-1-6-15-30)37(28-32-18-9-3-10-19-32)24-13-22-36-23-25-38(29-33-20-11-4-12-21-33)35(40)27-31-16-7-2-8-17-31/h1-12,14-21,36H,13,22-29H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32385
PNG
(phenyl-substituted sulfonamides, 6b)
Show SMILES O=S(=O)(N(CCCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H35N3O4S2/c35-39(36,30-18-9-3-10-19-30)33(26-28-14-5-1-6-15-28)24-13-22-32-23-25-34(27-29-16-7-2-8-17-29)40(37,38)31-20-11-4-12-21-31/h1-12,14-21,32H,13,22-27H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM32394
PNG
(carboxamide, 12c)
Show SMILES O=C(Cc1ccccc1)N(CCCNCCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H41N3O2/c40-35(27-31-15-5-1-6-16-31)38(29-33-19-9-3-10-20-33)25-13-23-37-24-14-26-39(30-34-21-11-4-12-22-34)36(41)28-32-17-7-2-8-18-32/h1-12,15-22,37H,13-14,23-30H2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/a25



Philipps-University Marburg



Assay Description
Enzyme assay was performed at room temperature on a microplate reader (Safire2TM) using black 96-well microtiter plates purchased from Nunc. Inhibito...


Bioorg Med Chem 16: 8574-86 (2008)


Article DOI: 10.1016/j.bmc.2008.08.012
BindingDB Entry DOI: 10.7270/Q2639N2P
More data for this
Ligand-Target Pair