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44 molecules are shown

Compile data set for download or QSAR
Wt: 490.0
BDBM50223251
Wt: 556.1
BDBM50223252
Wt: 542.1
BDBM50223255
Wt: 498.0
BDBM50330006
Wt: 471.9
BDBM50330011
Wt: 530.0
BDBM50330016
Wt: 510.0
BDBM50330017
Wt: 554.0
BDBM50330018
Wt: 552.0
BDBM50330019
Wt: 540.0
BDBM50330021
Wt: 556.1
BDBM50330022
Wt: 512.0
BDBM50330023
Wt: 568.1
BDBM50330024
Wt: 556.1
BDBM50330025
<<  First   |  Previous   |  Displayed 31 to 44 (of 44 total )

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50223251,50223252,50223255,50330006,50330011,50330016,50330017,50330018,50330019,50330021,50330022,50330023,50330024,50330025   
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
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))
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))
BDBM50223251
PNG
(CHEMBL401323 | trans-1-(4-chlorophenylsulfonyl)-6-...)
Show SMILES CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H32ClN3O6S/c1-2-17-13-19(27)14-18(25(17)32(29,30)20-5-3-16(22)4-6-20)15-31-21(28)24-9-7-23(8-10-24)11-12-26/h3-6,17-19,26-27H,2,7-15H2,1H3/t17-,18-,19-/m1/s1
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n/an/a 3.00E+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))
BDBM50330006
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-isopropylm...)
Show SMILES CC(C)[C@@H]1COC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CC2CCC(C1)N2
Show InChI InChI=1/C23H32ClN3O5S/c1-15(2)20-13-31-14-21(27(20)33(29,30)19-7-3-16(24)4-8-19)23(9-10-23)32-22(28)26-11-17-5-6-18(12-26)25-17/h3-4,7-8,15,17-18,20-21,25H,5-6,9-14H2,1-2H3/t17?,18?,20-,21+/s2
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n/an/a 0.5n/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))
BDBM50330011
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-isopropylm...)
Show SMILES CC(C)[C@@H]1COC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCNCC1
Show InChI InChI=1/C21H30ClN3O5S/c1-15(2)18-13-29-14-19(25(18)31(27,28)17-5-3-16(22)4-6-17)21(7-8-21)30-20(26)24-11-9-23-10-12-24/h3-6,15,18-19,23H,7-14H2,1-2H3/t18-,19+/s2
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n/an/a 0.300n/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))
BDBM50330016
PNG
(((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyc...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC[C@H]1COC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(C)CC1
Show InChI InChI=1/C24H36ClN3O6S/c1-23(2,17-29)27-12-10-26(11-13-27)22(30)34-15-19-14-33-16-21(24(3)8-9-24)28(19)35(31,32)20-6-4-18(25)5-7-20/h4-7,19,21,29H,8-17H2,1-3H3/t19-,21+/s2
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n/an/a 0.5n/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))
BDBM50330017
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@H](CC2CC2)COC[C@@H]1C1(CC1)OC(=O)N1CC2CCC(C1)N2
Show InChI InChI=1/C24H32ClN3O5S/c25-17-3-7-21(8-4-17)34(30,31)28-20(11-16-1-2-16)14-32-15-22(28)24(9-10-24)33-23(29)27-12-18-5-6-19(13-27)26-18/h3-4,7-8,16,18-20,22,26H,1-2,5-6,9-15H2/t18?,19?,20-,22-/s2
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n/an/a 0.800n/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))
BDBM50330018
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES OCCN1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H36ClN3O6S/c27-19-3-7-23(8-4-19)37(33,34)30-22(13-18-1-2-18)16-35-17-24(30)26(9-10-26)36-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-22,24,31H,1-2,5-6,9-17H2/t20?,21?,22-,24-/s2
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n/an/a 2.30n/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))
BDBM50330019
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES CC(=O)N1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H34ClN3O6S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)36-26(10-11-26)24-16-35-15-22(12-18-2-3-18)30(24)37(33,34)23-8-4-19(27)5-9-23/h4-5,8-9,18,20-22,24H,2-3,6-7,10-16H2,1H3/t20?,21?,22-,24-/s2
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n/an/a>30n/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))
BDBM50330021
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES OCCN1CC2CC1CN2C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H34ClN3O6S/c26-18-3-5-22(6-4-18)36(32,33)29-21(11-17-1-2-17)15-34-16-23(29)25(7-8-25)35-24(31)28-14-19-12-20(28)13-27(19)9-10-30/h3-6,17,19-21,23,30H,1-2,7-16H2/t19?,20?,21-,23-/s2
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n/an/a 3.20n/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))
BDBM50330022
PNG
((3S,5R)-1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(c...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1CCO)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H38ClN3O6S/c1-18-14-28(15-19(2)29(18)11-12-31)25(32)36-26(9-10-26)24-17-35-16-22(13-20-3-4-20)30(24)37(33,34)23-7-5-21(27)6-8-23/h5-8,18-20,22,24,31H,3-4,9-17H2,1-2H3/t18-,19+,22-,24-/s2
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n/an/a 2n/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))
BDBM50330023
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES CN1CCN(CC1=O)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H30ClN3O6S/c1-25-10-11-26(13-21(25)28)22(29)33-23(8-9-23)20-15-32-14-18(12-16-2-3-16)27(20)34(30,31)19-6-4-17(24)5-7-19/h4-7,16,18,20H,2-3,8-15H2,1H3/t18-,20-/s2
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n/an/a 1.40n/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))
BDBM50330024
PNG
((2S,5R)-1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(c...)
Show SMILES CC[C@H]1CN([C@H](C)CN1C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)C(C)=O
Show InChI InChI=1/C27H38ClN3O6S/c1-4-22-15-29(19(3)32)18(2)14-30(22)26(33)37-27(11-12-27)25-17-36-16-23(13-20-5-6-20)31(25)38(34,35)24-9-7-21(28)8-10-24/h7-10,18,20,22-23,25H,4-6,11-17H2,1-3H3/t18-,22+,23-,25-/s2
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n/an/a>30n/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))
BDBM50330025
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H38ClN3O6S/c1-25(2,18-31)29-13-11-28(12-14-29)24(32)36-26(9-10-26)23-17-35-16-21(15-19-3-4-19)30(23)37(33,34)22-7-5-20(27)6-8-22/h5-8,19,21,23,31H,3-4,9-18H2,1-2H3/t21-,23-/s2
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n/an/a>30n/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))
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