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PubMed code 28235703

Compile data set for download or QSAR
Found 13 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
Bile acid receptor


(Homo sapiens (Human))		BDBM50236558
PNG
(CHEMBL4101903)
Show SMILES CC(C)(C)n1ncc(C(=O)Nc2ccc3cnn(CC4CCN(CC4)c4ccc(cc4)C(O)=O)c3c2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C34H35FN6O3/c1-34(2,3)41-31(23-4-9-26(35)10-5-23)29(20-37-41)32(42)38-27-11-6-25-19-36-40(30(25)18-27)21-22-14-16-39(17-15-22)28-12-7-24(8-13-28)33(43)44/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,38,42)(H,43,44)
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n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in COS1 cells assessed as inhibition of CDCA-induced receptor activation after 2 days by luciferase report...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236555
PNG
(CHEMBL4089646)
Show SMILES COc1cccc2OCC(=Cc12)C(=O)c1ccc(O)cc1O |c:9|
Show InChI InChI=1S/C17H14O5/c1-21-15-3-2-4-16-13(15)7-10(9-22-16)17(20)12-6-5-11(18)8-14(12)19/h2-8,18-19H,9H2,1H3
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n/an/a 3.58E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236562
PNG
(CHEMBL4067798)
Show SMILES COc1cccc2C=C(COc12)C(=O)c1cc(O)ccc1O |c:7|
Show InChI InChI=1S/C17H14O5/c1-21-15-4-2-3-10-7-11(9-22-17(10)15)16(20)13-8-12(18)5-6-14(13)19/h2-8,18-19H,9H2,1H3
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n/an/a 3.87E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hr...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236556
PNG
(CHEMBL4094011)
Show SMILES COc1ccc2C=C(COc2c1)C(=O)c1cc(O)ccc1O |c:6|
Show InChI InChI=1S/C17H14O5/c1-21-13-4-2-10-6-11(9-22-16(10)8-13)17(20)14-7-12(18)3-5-15(14)19/h2-8,18-19H,9H2,1H3
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n/an/a 3.98E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM235634
PNG
((E)-1-(2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)-2-...)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+
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n/an/a 4.29E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236554
PNG
(CHEMBL4105380)
Show SMILES COc1ccc2OCC(=Cc2c1)C(=O)c1cccc(O)c1O |c:8|
Show InChI InChI=1S/C17H14O5/c1-21-12-5-6-15-10(8-12)7-11(9-22-15)16(19)13-3-2-4-14(18)17(13)20/h2-8,18,20H,9H2,1H3
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n/an/a 8.11E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50360513
PNG
(CHEMBL573523)
Show SMILES COc1cccc(\C=C\C(=O)c2ccc(O)cc2O)c1
Show InChI InChI=1S/C16H14O4/c1-20-13-4-2-3-11(9-13)5-8-15(18)14-7-6-12(17)10-16(14)19/h2-10,17,19H,1H3/b8-5+
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n/an/a 1.51E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236561
PNG
(CHEMBL4070048)
Show SMILES COc1ccccc1\C=C\C(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-8-14(18)13-10-12(17)7-9-15(13)19/h2-10,17,19H,1H3/b8-6+
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n/an/a 1.53E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hr...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236560
PNG
(CHEMBL4083985)
Show SMILES COc1ccccc1\C=C\C(=O)c1cccc(O)c1O
Show InChI InChI=1S/C16H14O4/c1-20-15-8-3-2-5-11(15)9-10-13(17)12-6-4-7-14(18)16(12)19/h2-10,18-19H,1H3/b10-9+
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n/an/a 1.62E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hr...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236552
PNG
(CHEMBL4067328)
Show SMILES COc1cccc(\C=C\C(=O)c2cccc(O)c2O)c1
Show InChI InChI=1S/C16H14O4/c1-20-12-5-2-4-11(10-12)8-9-14(17)13-6-3-7-15(18)16(13)19/h2-10,18-19H,1H3/b9-8+
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n/an/a 1.73E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236553
PNG
(CHEMBL4104940)
Show SMILES COc1cccc(\C=C\C(=O)c2cc(O)ccc2O)c1
Show InChI InChI=1S/C16H14O4/c1-20-13-4-2-3-11(9-13)5-7-15(18)14-10-12(17)6-8-16(14)19/h2-10,17,19H,1H3/b7-5+
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n/an/a 1.82E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hr...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236559
PNG
(CHEMBL4067658)
Show SMILES COc1ccccc1\C=C\C(=O)c1cccc(O)c1
Show InChI InChI=1S/C16H14O3/c1-19-16-8-3-2-5-12(16)9-10-15(18)13-6-4-7-14(17)11-13/h2-11,17H,1H3/b10-9+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hr...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50236557
PNG
(CHEMBL4087479)
Show SMILES COc1ccc(\C=C\C(=O)c2cccc(O)c2)cc1OC
Show InChI InChI=1S/C17H16O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-11,18H,1-2H3/b8-6+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hr...

Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%