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Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with all data for entry = 50007208   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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380n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507376
PNG
(CHEMBL4453347)
Show SMILES CC(C)(CCO)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN3O/c1-19(2,11-13-25)16-4-3-12-24-17(16)22-23-18(24)20(9-10-20)14-5-7-15(21)8-6-14/h3-8,12,25H,9-11,13H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507375
PNG
(CHEMBL4457613)
Show SMILES OC(C1CC1)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-14-7-5-13(6-8-14)19(9-10-19)18-22-21-17-15(2-1-11-23(17)18)16(24)12-3-4-12/h1-2,5-8,11-12,16,24H,3-4,9-10H2
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n/an/a 5.90n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507377
PNG
(CHEMBL4469684)
Show SMILES OCCCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c19-15-7-5-14(6-8-15)18(9-10-18)17-21-20-16-13(4-2-12-23)3-1-11-22(16)17/h1,3,5-8,11,23H,2,4,9-10,12H2
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507370
PNG
(CHEMBL4563301)
Show SMILES OCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H14ClN3O/c17-13-5-3-12(4-6-13)16(7-8-16)15-19-18-14-11(10-21)2-1-9-20(14)15/h1-6,9,21H,7-8,10H2
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507374
PNG
(CHEMBL4571861)
Show SMILES CC(C)(O)CCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN3O/c1-19(2,25)10-9-14-4-3-13-24-17(14)22-23-18(24)20(11-12-20)15-5-7-16(21)8-6-15/h3-8,13,25H,9-12H2,1-2H3
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n/an/a 43n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507372
PNG
(CHEMBL4536580)
Show SMILES OCC(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16ClN3O2/c18-12-5-3-11(4-6-12)17(7-8-17)16-20-19-15-13(14(23)10-22)2-1-9-21(15)16/h1-6,9,14,22-23H,7-8,10H2
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n/an/a 71n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507376
PNG
(CHEMBL4453347)
Show SMILES CC(C)(CCO)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN3O/c1-19(2,11-13-25)16-4-3-12-24-17(16)22-23-18(24)20(9-10-20)14-5-7-15(21)8-6-14/h3-8,12,25H,9-11,13H2,1-2H3
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n/an/a 1.15E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50507373
PNG
(CHEMBL4472732)
Show SMILES CC(C)(C(O)=O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O2/c1-18(2,17(24)25)14-4-3-11-23-15(14)21-22-16(23)19(9-10-19)12-5-7-13(20)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,24,25)
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n/an/a 1.28E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507370
PNG
(CHEMBL4563301)
Show SMILES OCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H14ClN3O/c17-13-5-3-12(4-6-13)16(7-8-16)15-19-18-14-11(10-21)2-1-9-20(14)15/h1-6,9,21H,7-8,10H2
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n/an/a 3.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507377
PNG
(CHEMBL4469684)
Show SMILES OCCCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c19-15-7-5-14(6-8-15)18(9-10-18)17-21-20-16-13(4-2-12-23)3-1-11-22(16)17/h1,3,5-8,11,23H,2,4,9-10,12H2
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n/an/a 5.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507375
PNG
(CHEMBL4457613)
Show SMILES OC(C1CC1)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-14-7-5-13(6-8-14)19(9-10-19)18-22-21-17-15(2-1-11-23(17)18)16(24)12-3-4-12/h1-2,5-8,11-12,16,24H,3-4,9-10H2
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n/an/a 8.06E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507374
PNG
(CHEMBL4571861)
Show SMILES CC(C)(O)CCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN3O/c1-19(2,25)10-9-14-4-3-13-24-17(14)22-23-18(24)20(11-12-20)15-5-7-16(21)8-6-15/h3-8,13,25H,9-12H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507372
PNG
(CHEMBL4536580)
Show SMILES OCC(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16ClN3O2/c18-12-5-3-11(4-6-12)17(7-8-17)16-20-19-15-13(14(23)10-22)2-1-9-21(15)16/h1-6,9,14,22-23H,7-8,10H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50507373
PNG
(CHEMBL4472732)
Show SMILES CC(C)(C(O)=O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O2/c1-18(2,17(24)25)14-4-3-11-23-15(14)21-22-16(23)19(9-10-19)12-5-7-13(20)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-ra...


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507376
PNG
(CHEMBL4453347)
Show SMILES CC(C)(CCO)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN3O/c1-19(2,11-13-25)16-4-3-12-24-17(16)22-23-18(24)20(9-10-20)14-5-7-15(21)8-6-14/h3-8,12,25H,9-11,13H2,1-2H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507370
PNG
(CHEMBL4563301)
Show SMILES OCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H14ClN3O/c17-13-5-3-12(4-6-13)16(7-8-16)15-19-18-14-11(10-21)2-1-9-20(14)15/h1-6,9,21H,7-8,10H2
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n/an/an/an/a 2.50E+4n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507372
PNG
(CHEMBL4536580)
Show SMILES OCC(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16ClN3O2/c18-12-5-3-11(4-6-12)17(7-8-17)16-20-19-15-13(14(23)10-22)2-1-9-21(15)16/h1-6,9,14,22-23H,7-8,10H2
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507377
PNG
(CHEMBL4469684)
Show SMILES OCCCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c19-15-7-5-14(6-8-15)18(9-10-18)17-21-20-16-13(4-2-12-23)3-1-11-22(16)17/h1,3,5-8,11,23H,2,4,9-10,12H2
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n/an/an/an/a 2.50E+4n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507373
PNG
(CHEMBL4472732)
Show SMILES CC(C)(C(O)=O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O2/c1-18(2,17(24)25)14-4-3-11-23-15(14)21-22-16(23)19(9-10-19)12-5-7-13(20)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,24,25)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507374
PNG
(CHEMBL4571861)
Show SMILES CC(C)(O)CCc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN3O/c1-19(2,25)10-9-14-4-3-13-24-17(14)22-23-18(24)20(11-12-20)15-5-7-16(21)8-6-15/h3-8,13,25H,9-12H2,1-2H3
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n/an/an/an/a 3.60E+3n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507375
PNG
(CHEMBL4457613)
Show SMILES OC(C1CC1)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-14-7-5-13(6-8-14)19(9-10-19)18-22-21-17-15(2-1-11-23(17)18)16(24)12-3-4-12/h1-2,5-8,11-12,16,24H,3-4,9-10H2
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n/an/an/an/a 4.80E+4n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50507371
PNG
(BMS-823778)
Show SMILES CC(C)(O)c1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 9: 1170-1174 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00307
BindingDB Entry DOI: 10.7270/Q20R9SP3
More data for this
Ligand-Target Pair