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21 molecules are shown

Compile data set for download or QSAR
Wt: 500.0
BDBM50220303
Wt: 509.6
BDBM50220304
Wt: 514.0
BDBM50223240
Wt: 486.0
BDBM50223244
Wt: 556.1
BDBM50223252
Wt: 542.1
BDBM50223255
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50220303,50220304,50223240,50223244,50223252,50223255   
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))
BDBM50220303
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C23H34ClN3O5S/c1-2-19-4-3-5-21(27(19)33(30,31)20-8-6-18(24)7-9-20)23(10-11-23)32-22(29)26-14-12-25(13-15-26)16-17-28/h6-9,19,21,28H,2-5,10-17H2,1H3/t19-,21-/m1/s1
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n/an/a 12n/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))
BDBM50220304
PNG
(1-((2R,6R)-6-ethyl-1-(4-fluorophenylsulfonyl)piper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(F)cc1)C1(CC1)OC(=O)N1CC2CCC(C1)N2CCO
Show InChI InChI=1S/C25H36FN3O5S/c1-2-19-4-3-5-23(29(19)35(32,33)22-10-6-18(26)7-11-22)25(12-13-25)34-24(31)27-16-20-8-9-21(17-27)28(20)14-15-30/h6-7,10-11,19-21,23,30H,2-5,8-9,12-17H2,1H3/t19-,20?,21?,23-/m1/s1
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n/an/a 25n/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))
BDBM50223240
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-methylpipe...)
Show SMILES C[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C24H36ClN3O5S/c1-18-5-4-6-21(28(18)34(31,32)20-9-7-19(25)8-10-20)24(11-12-24)33-22(30)26-13-15-27(16-14-26)23(2,3)17-29/h7-10,18,21,29H,4-6,11-17H2,1-3H3/t18-,21-/m1/s1
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n/an/a 800n/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))
BDBM50223252
PNG
(1-((2R,4S,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopr...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1C[C@@H](O)C[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O6S/c1-25(2,17-31)29-13-11-28(12-14-29)24(33)36-26(9-10-26)23-16-20(32)15-22(18-3-4-18)30(23)37(34,35)21-7-5-19(27)6-8-21/h5-8,18,20,22-23,31-32H,3-4,9-17H2,1-2H3/t20-,22-,23+/m0/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223252
PNG
(1-((2R,4S,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopr...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1C[C@@H](O)C[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O6S/c1-25(2,17-31)29-13-11-28(12-14-29)24(33)36-26(9-10-26)23-16-20(32)15-22(18-3-4-18)30(23)37(34,35)21-7-5-19(27)6-8-21/h5-8,18,20,22-23,31-32H,3-4,9-17H2,1-2H3/t20-,22-,23+/m0/s1
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n/an/a 1.95E+4n/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))
BDBM50223244
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropylp...)
Show SMILES OCCN1CCN(CC1)C(=O)OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H32ClN3O5S/c23-18-6-8-20(9-7-18)32(29,30)26-19(2-1-3-21(26)17-4-5-17)16-31-22(28)25-12-10-24(11-13-25)14-15-27/h6-9,17,19,21,27H,1-5,10-16H2/t19-,21+/m1/s1
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n/an/a 300n/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))
BDBM50223255
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-isopropylp...)
Show SMILES CC(C)[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C26H40ClN3O5S/c1-19(2)22-6-5-7-23(30(22)36(33,34)21-10-8-20(27)9-11-21)26(12-13-26)35-24(32)28-14-16-29(17-15-28)25(3,4)18-31/h8-11,19,22-23,31H,5-7,12-18H2,1-4H3/t22-,23+/m0/s1
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n/an/a 500n/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))
BDBM50220303
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C23H34ClN3O5S/c1-2-19-4-3-5-21(27(19)33(30,31)20-8-6-18(24)7-9-20)23(10-11-23)32-22(29)26-14-12-25(13-15-26)16-17-28/h6-9,19,21,28H,2-5,10-17H2,1H3/t19-,21-/m1/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