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6 similar compounds to monomer 50220270

Compile data set for download or QSAR
Wt: 508.0
BDBM50210032
Wt: 546.1
BDBM50210044
Wt: 478.0
BDBM50210046
Wt: 541.0
BDBM50220294
Wt: 622.1
BDBM50220297
Wt: 612.1
BDBM50223248

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50210032,50210044,50210046,50220294,50220297,50223248   
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 amyloid A4 protein


(Homo sapiens (Human))
BDBM50210032
PNG
(((2R,5S)-1-(4-chlorophenylsulfonyl)-5-phenylpyrrol...)
Show SMILES OCCN1CCN(CC1)C(=O)OC[C@H]1CC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C24H30ClN3O5S/c25-20-6-9-22(10-7-20)34(31,32)28-21(8-11-23(28)19-4-2-1-3-5-19)18-33-24(30)27-14-12-26(13-15-27)16-17-29/h1-7,9-10,21,23,29H,8,11-18H2/t21-,23+/m1/s1
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n/an/a 540n/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase


Bioorg Med Chem Lett 17: 3010-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.055
BindingDB Entry DOI: 10.7270/Q2QJ7H0H
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50210044
PNG
(((2R,5S)-1-(4-chlorophenylsulfonyl)-5-phenylpyrrol...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC(=O)N2CCN(CC2)C2CCCCC2)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C28H36ClN3O4S/c29-23-11-14-26(15-12-23)37(34,35)32-25(13-16-27(32)22-7-3-1-4-8-22)21-36-28(33)31-19-17-30(18-20-31)24-9-5-2-6-10-24/h1,3-4,7-8,11-12,14-15,24-25,27H,2,5-6,9-10,13,16-21H2/t25-,27+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase


Bioorg Med Chem Lett 17: 3010-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.055
BindingDB Entry DOI: 10.7270/Q2QJ7H0H
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223248
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C29H36ClF2N3O5S/c1-28(2,19-36)34-14-12-33(13-15-34)27(37)40-29(10-11-29)26-5-3-4-25(20-16-22(31)18-23(32)17-20)35(26)41(38,39)24-8-6-21(30)7-9-24/h6-9,16-18,25-26,36H,3-5,10-15,19H2,1-2H3/t25-,26+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220294
PNG
((R)-1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-d...)
Show SMILES O[C@@H]1CCN(C1)C(=O)OC1(CC1)[C@H]1CCC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C25H27ClF2N2O5S/c26-17-4-6-21(7-5-17)36(33,34)30-22(16-12-18(27)14-19(28)13-16)2-1-3-23(30)25(9-10-25)35-24(32)29-11-8-20(31)15-29/h4-7,12-14,20,22-23,31H,1-3,8-11,15H2/t20-,22+,23-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220297
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50210046
PNG
(((2R,5S)-1-(4-chlorophenylsulfonyl)-5-phenylpyrrol...)
Show SMILES CN1CCN(CC1)C(=O)OC[C@H]1CC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C23H28ClN3O4S/c1-25-13-15-26(16-14-25)23(28)31-17-20-9-12-22(18-5-3-2-4-6-18)27(20)32(29,30)21-10-7-19(24)8-11-21/h2-8,10-11,20,22H,9,12-17H2,1H3/t20-,22+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase


Bioorg Med Chem Lett 17: 3010-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.055
BindingDB Entry DOI: 10.7270/Q2QJ7H0H
More data for this
Ligand-Target Pair