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PubMed code 21195616

Compile data set for download or QSAR
Found 26 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333703
PNG
(CHEMBL1643724 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES Cc1cc(C)cc(c1)-c1cc2cc(ccc2n1CC(=O)NC(C)(C)C)C(C)(C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O2/c1-19-13-20(2)15-21(14-19)25-17-22-16-23(30(9,10)27(35)32-29(6,7)8)11-12-24(22)33(25)18-26(34)31-28(3,4)5/h11-17H,18H2,1-10H3,(H,31,34)(H,32,35)
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333709
PNG
(CHEMBL1643725 | N-tert-butyl-2-(2-(3,5-dimethylphe...)
Show SMILES COCCn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C27H36N2O2/c1-18-13-19(2)15-20(14-18)24-17-21-16-22(9-10-23(21)29(24)11-12-31-8)27(6,7)25(30)28-26(3,4)5/h9-10,13-17H,11-12H2,1-8H3,(H,28,30)
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n/an/a 520n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333710
PNG
(CHEMBL1643726 | N-tert-butyl-2-(1-((3,5-dimethylis...)
Show SMILES Cc1noc(C)c1Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H37N3O2/c1-18-12-19(2)14-22(13-18)27-16-23-15-24(30(8,9)28(34)31-29(5,6)7)10-11-26(23)33(27)17-25-20(3)32-35-21(25)4/h10-16H,17H2,1-9H3,(H,31,34)
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n/an/a 540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333712
PNG
((S)-tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-...)
Show SMILES CCOC(=O)C(C)(C)c1ccc2n(C(=O)OC(C)(C)C)c(c([C@H](C)CO)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H39NO5/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-32)26(21-14-18(2)13-19(3)15-21)31(24)28(34)36-29(5,6)7/h11-16,20,32H,10,17H2,1-9H3/t20-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333714
PNG
(CHEMBL1643723 | tert-butyl 2-(5-(1-(tert-butylamin...)
Show SMILES Cc1cc(C)cc(c1)-c1cc2cc(ccc2n1CC(=O)OC(C)(C)C)C(C)(C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H40N2O3/c1-19-13-20(2)15-21(14-19)25-17-22-16-23(30(9,10)27(34)31-28(3,4)5)11-12-24(22)32(25)18-26(33)35-29(6,7)8/h11-17H,18H2,1-10H3,(H,31,34)
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n/an/a 660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333715
PNG
(CHEMBL1643720 | N-tert-butyl-2-(3,5-dimethylphenyl...)
Show SMILES CC(O)Cn1c(cc2cc(ccc12)C(=O)NC(C)(C)C)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C24H30N2O2/c1-15-9-16(2)11-19(10-15)22-13-20-12-18(23(28)25-24(4,5)6)7-8-21(20)26(22)14-17(3)27/h7-13,17,27H,14H2,1-6H3,(H,25,28)
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n/an/a 680n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333717
PNG
(2-(2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)-1H-i...)
Show SMILES CC(O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)N(C)C)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C25H32N2O2/c1-16-10-17(2)12-19(11-16)23-14-20-13-21(25(4,5)24(29)26(6)7)8-9-22(20)27(23)15-18(3)28/h8-14,18,28H,15H2,1-7H3
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n/an/a 870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333718
PNG
((S)-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(2-(3,5-d...)
Show SMILES CCCN[C@@H](C)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1C2CCC1CC2)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C31H41N3O/c1-7-14-32-21(4)28-26-18-23(31(5,6)30(35)34-24-9-10-25(34)12-11-24)8-13-27(26)33-29(28)22-16-19(2)15-20(3)17-22/h8,13,15-18,21,24-25,32-33H,7,9-12,14H2,1-6H3/t21-,24?,25?/m0/s1
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n/an/a 880n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333720
PNG
(CHEMBL1643718 | N-cyclopropyl-2-(2-(3,5-dimethylph...)
Show SMILES CC(O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC1CC1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C26H32N2O2/c1-16-10-17(2)12-19(11-16)24-14-20-13-21(6-9-23(20)28(24)15-18(3)29)26(4,5)25(30)27-22-7-8-22/h6,9-14,18,22,29H,7-8,15H2,1-5H3,(H,27,30)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50333721
PNG
(2-(2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)-1H-i...)
Show SMILES CC(O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NCC(F)(F)F)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C25H29F3N2O2/c1-15-8-16(2)10-18(9-15)22-12-19-11-20(6-7-21(19)30(22)13-17(3)31)24(4,5)23(32)29-14-25(26,27)28/h6-12,17,31H,13-14H2,1-5H3,(H,29,32)
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n/an/a 1.17E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of Cav2.2 channel by fluorescent calcium-influx assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50333708
PNG
(CHEMBL1643735 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H36F3N3O3/c1-26(2,3)33-24(36)17-35-22-14-11-20(28(7,8)25(37)34-27(4,5)6)15-19(22)16-23(35)18-9-12-21(13-10-18)38-29(30,31)32/h9-16H,17H2,1-8H3,(H,33,36)(H,34,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50333708
PNG
(CHEMBL1643735 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H36F3N3O3/c1-26(2,3)33-24(36)17-35-22-14-11-20(28(7,8)25(37)34-27(4,5)6)15-19(22)16-23(35)18-9-12-21(13-10-18)38-29(30,31)32/h9-16H,17H2,1-8H3,(H,33,36)(H,34,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50333708
PNG
(CHEMBL1643735 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H36F3N3O3/c1-26(2,3)33-24(36)17-35-22-14-11-20(28(7,8)25(37)34-27(4,5)6)15-19(22)16-23(35)18-9-12-21(13-10-18)38-29(30,31)32/h9-16H,17H2,1-8H3,(H,33,36)(H,34,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333711
PNG
(CHEMBL1643737 | N-tert-butyl-2-(2-tert-butyl-1-(2-...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C26H41N3O2/c1-23(2,3)20-15-17-14-18(26(10,11)22(31)28-25(7,8)9)12-13-19(17)29(20)16-21(30)27-24(4,5)6/h12-15H,16H2,1-11H3,(H,27,30)(H,28,31)
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n/an/an/an/a 570n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333706
PNG
(CHEMBL1643733 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C29H36F3N3O3/c1-26(2,3)33-24(36)17-35-21-14-13-19(28(7,8)25(37)34-27(4,5)6)15-18(21)16-22(35)20-11-9-10-12-23(20)38-29(30,31)32/h9-16H,17H2,1-8H3,(H,33,36)(H,34,37)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333705
PNG
(CHEMBL1643731 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H35F4N3O2/c1-26(2,3)34-24(37)16-36-22-10-9-19(28(7,8)25(38)35-27(4,5)6)11-18(22)14-23(36)17-12-20(29(31,32)33)15-21(30)13-17/h9-15H,16H2,1-8H3,(H,34,37)(H,35,38)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333703
PNG
(CHEMBL1643724 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES Cc1cc(C)cc(c1)-c1cc2cc(ccc2n1CC(=O)NC(C)(C)C)C(C)(C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O2/c1-19-13-20(2)15-21(14-19)25-17-22-16-23(30(9,10)27(35)32-29(6,7)8)11-12-24(22)33(25)18-26(34)31-28(3,4)5/h11-17H,18H2,1-10H3,(H,31,34)(H,32,35)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333724
PNG
(2-(2-(3,5-bis(trifluoromethyl)phenyl)-1-(2-(tert-b...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H35F6N3O2/c1-26(2,3)37-24(40)16-39-22-10-9-19(28(7,8)25(41)38-27(4,5)6)11-18(22)14-23(39)17-12-20(29(31,32)33)15-21(13-17)30(34,35)36/h9-15H,16H2,1-8H3,(H,37,40)(H,38,41)
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n/an/an/an/a 1.08E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333713
PNG
(CHEMBL1643739 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)C(c1ccccn1)n1ccc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N4O2/c1-25(2,3)29-23(32)22(20-11-9-10-15-28-20)31-16-14-18-17-19(12-13-21(18)31)27(7,8)24(33)30-26(4,5)6/h9-17,22H,1-8H3,(H,29,32)(H,30,33)
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n/an/an/an/a 600n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333704
PNG
(CHEMBL1643729 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C28H36FN3O2/c1-26(2,3)30-24(33)17-32-22-14-11-20(28(7,8)25(34)31-27(4,5)6)15-19(22)16-23(32)18-9-12-21(29)13-10-18/h9-16H,17H2,1-8H3,(H,30,33)(H,31,34)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333716
PNG
(CHEMBL1643736 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES COc1ccccc1-c1cc2cc(ccc2n1CC(=O)NC(C)(C)C)C(C)(C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C29H39N3O3/c1-27(2,3)30-25(33)18-32-22-15-14-20(29(7,8)26(34)31-28(4,5)6)16-19(22)17-23(32)21-12-10-11-13-24(21)35-9/h10-17H,18H2,1-9H3,(H,30,33)(H,31,34)
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n/an/an/an/a 740n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333708
PNG
(CHEMBL1643735 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H36F3N3O3/c1-26(2,3)33-24(36)17-35-22-14-11-20(28(7,8)25(37)34-27(4,5)6)15-19(22)16-23(35)18-9-12-21(13-10-18)38-29(30,31)32/h9-16H,17H2,1-8H3,(H,33,36)(H,34,37)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333707
PNG
(CHEMBL1643734 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C29H36F3N3O3/c1-26(2,3)33-24(36)17-35-22-13-12-20(28(7,8)25(37)34-27(4,5)6)14-19(22)16-23(35)18-10-9-11-21(15-18)38-29(30,31)32/h9-16H,17H2,1-8H3,(H,33,36)(H,34,37)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333723
PNG
(CHEMBL1643738 | N-tert-butyl-5-(1-(tert-butylamino...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C27H42N4O3/c1-24(2,3)28-21(32)16-31-19-13-12-18(27(10,11)23(34)30-26(7,8)9)14-17(19)15-20(31)22(33)29-25(4,5)6/h12-15H,16H2,1-11H3,(H,28,32)(H,29,33)(H,30,34)
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n/an/an/an/a 6.64E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333722
PNG
(CHEMBL1643728 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccccc1
Show InChI InChI=1S/C28H37N3O2/c1-26(2,3)29-24(32)18-31-22-15-14-21(28(7,8)25(33)30-27(4,5)6)16-20(22)17-23(31)19-12-10-9-11-13-19/h9-17H,18H2,1-8H3,(H,29,32)(H,30,33)
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n/an/an/an/a 1.81E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333719
PNG
(CHEMBL1643732 | N-tert-butyl-2-(1-(2-(tert-butylam...)
Show SMILES CC(C)(C)NC(=O)Cn1c(cc2cc(ccc12)C(C)(C)C(=O)NC(C)(C)C)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H35F2N3O2/c1-26(2,3)31-24(34)16-33-22-12-9-18(28(7,8)25(35)32-27(4,5)6)13-17(22)14-23(33)20-11-10-19(29)15-21(20)30/h9-15H,16H2,1-8H3,(H,31,34)(H,32,35)
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n/an/an/an/a 940n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at PXR by induction assay


Bioorg Med Chem Lett 21: 869-73 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.067
BindingDB Entry DOI: 10.7270/Q2B27VJK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%