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6 similar compounds to monomer 50220297

Compile data set for download or QSAR
Wt: 560.1
BDBM50196898
Wt: 506.0
BDBM50210034
Wt: 546.1
BDBM50210045
Wt: 584.0
BDBM50220270
Wt: 541.0
BDBM50220294
Wt: 612.1
BDBM50223248

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50196898,50210034,50210045,50220270,50220294,50223248   
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))
BDBM50210034
PNG
(((2R,5S)-1-(4-chlorophenylsulfonyl)-5-phenylpyrrol...)
Show SMILES CN1CCCC1CCNC(=O)OC[C@H]1CC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H32ClN3O4S/c1-28-17-5-8-21(28)15-16-27-25(30)33-18-22-11-14-24(19-6-3-2-4-7-19)29(22)34(31,32)23-12-9-20(26)10-13-23/h2-4,6-7,9-10,12-13,21-22,24H,5,8,11,14-18H2,1H3,(H,27,30)/t21?,22-,24+/m1/s1
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n/an/a 600n/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))
BDBM50196898
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-phenylpiperi...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC(=O)N2CCC(CC2)N2CCCCC2)CCC[C@H]1c1ccccc1
Show InChI InChI=1S/C29H38ClN3O4S/c30-24-12-14-27(15-13-24)38(35,36)33-26(10-7-11-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-16-25(17-21-32)31-18-5-2-6-19-31/h1,3-4,8-9,12-15,25-26,28H,2,5-7,10-11,16-22H2/t26-,28+/m1/s1
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n/an/a 16n/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))
BDBM50210045
PNG
(((2R,5S)-1-(4-chlorophenylsulfonyl)-5-phenylpyrrol...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC(=O)N2CCC(CC2)N2CCCCC2)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C28H36ClN3O4S/c29-23-9-12-26(13-10-23)37(34,35)32-25(11-14-27(32)22-7-3-1-4-8-22)21-36-28(33)31-19-15-24(16-20-31)30-17-5-2-6-18-30/h1,3-4,7-10,12-13,24-25,27H,2,5-6,11,14-21H2/t25-,27+/m1/s1
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n/an/a 180n/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))
BDBM50220270
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES OCCN1CCN(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/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 preincubated before 30 mins


Bioorg Med Chem Lett 18: 215-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.092
BindingDB Entry DOI: 10.7270/Q2XS5V4Z
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220270
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES OCCN1CCN(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/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
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n/an/a 60n/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
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))
BDBM50220270
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES OCCN1CCN(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/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
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n/an/a 2.40n/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