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Compile Data Set for Download or QSAR

Found 17 hits from Boehringer Ingelheim Pharmaceuticals   
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 19A1


(Homo sapiens (Human))
BDBM50273776
PNG
(1-Methyl-6-pyridin-3-yl-3,4-dihydroquinolin-2(1H)-...)
Show SMILES CN1C(=O)CCc2cc(ccc12)-c1cccnc1
Show InChI InChI=1S/C15H14N2O/c1-17-14-6-4-11(13-3-2-8-16-10-13)9-12(14)5-7-15(17)18/h2-4,6,8-10H,5,7H2,1H3
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50273776
PNG
(1-Methyl-6-pyridin-3-yl-3,4-dihydroquinolin-2(1H)-...)
Show SMILES CN1C(=O)CCc2cc(ccc12)-c1cccnc1
Show InChI InChI=1S/C15H14N2O/c1-17-14-6-4-11(13-3-2-8-16-10-13)9-12(14)5-7-15(17)18/h2-4,6,8-10H,5,7H2,1H3
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n/an/a 316n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50047262
PNG
((R)-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-y...)
Show SMILES N#Cc1ccc(cc1)[C@H]1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
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n/an/a 794n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/s2
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n/an/a 1.59E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/s2
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n/an/a 3.98E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50047262
PNG
((R)-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-y...)
Show SMILES N#Cc1ccc(cc1)[C@H]1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
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n/an/a<2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50454115
PNG
(CHEMBL4207348)
Show SMILES CC1(C)Cc2noc(Cc3ccc(cc3)C(=O)N3CC[C@@H](O)C3)c2C(=O)C1
Show InChI InChI=1S/C21H24N2O4/c1-21(2)10-16-19(17(25)11-21)18(27-22-16)9-13-3-5-14(6-4-13)20(26)23-8-7-15(24)12-23/h3-6,15,24H,7-12H2,1-2H3/t15-/m1/s1
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n/an/a<2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50454114
PNG
(CHEMBL4211193)
Show SMILES CC1(C)Cc2noc(Cc3ccc(cc3)C(N)=O)c2C(=O)C1
Show InChI InChI=1S/C17H18N2O3/c1-17(2)8-12-15(13(20)9-17)14(22-19-12)7-10-3-5-11(6-4-10)16(18)21/h3-6H,7-9H2,1-2H3,(H2,18,21)
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n/an/a<2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50454116
PNG
(CHEMBL4207995)
Show SMILES CC1(C)Cc2noc(Cc3ccccc3)c2C(=O)C1
Show InChI InChI=1S/C16H17NO2/c1-16(2)9-12-15(13(18)10-16)14(19-17-12)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50454120
PNG
(CHEMBL4214618)
Show SMILES CN(CCO)C(=O)c1ccc(Cc2onc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C20H24N2O4/c1-20(2)11-15-18(16(24)12-20)17(26-21-15)10-13-4-6-14(7-5-13)19(25)22(3)8-9-23/h4-7,23H,8-12H2,1-3H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50454119
PNG
(CHEMBL4212918)
Show SMILES CN1CCN(CC1=O)C(=O)c1ccc(Cc2onc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C22H25N3O4/c1-22(2)11-16-20(17(26)12-22)18(29-23-16)10-14-4-6-15(7-5-14)21(28)25-9-8-24(3)19(27)13-25/h4-7H,8-13H2,1-3H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50454113
PNG
(CHEMBL4212612)
Show SMILES COc1ccc(Cc2onc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C17H19NO3/c1-17(2)9-13-16(14(19)10-17)15(21-18-13)8-11-4-6-12(20-3)7-5-11/h4-7H,8-10H2,1-3H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP19A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50454118
PNG
(CHEMBL1490952)
Show SMILES CC1(C)Cc2noc(c2C(=O)C1)-c1ccccc1
Show InChI InChI=1S/C15H15NO2/c1-15(2)8-11-13(12(17)9-15)14(18-16-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50454117
PNG
(CHEMBL4211126)
Show SMILES CC1(C)Cc2noc(Cc3ccc(cc3)S(C)(=O)=O)c2C(=O)C1
Show InChI InChI=1S/C17H19NO4S/c1-17(2)9-13-16(14(19)10-17)15(22-18-13)8-11-4-6-12(7-5-11)23(3,20)21/h4-7H,8-10H2,1-3H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50454116
PNG
(CHEMBL4207995)
Show SMILES CC1(C)Cc2noc(Cc3ccccc3)c2C(=O)C1
Show InChI InChI=1S/C16H17NO2/c1-16(2)9-12-15(13(18)10-16)14(19-17-12)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50454120
PNG
(CHEMBL4214618)
Show SMILES CN(CCO)C(=O)c1ccc(Cc2onc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C20H24N2O4/c1-20(2)11-15-18(16(24)12-20)17(26-21-15)10-13-4-6-14(7-5-13)19(25)22(3)8-9-23/h4-7,23H,8-12H2,1-3H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50454113
PNG
(CHEMBL4212612)
Show SMILES COc1ccc(Cc2onc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C17H19NO3/c1-17(2)9-13-16(14(19)10-17)15(21-18-13)8-11-4-6-12(20-3)7-5-11/h4-7H,8-10H2,1-3H3
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n/an/a<3.16E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP17A1 (unknown origin)


Bioorg Med Chem Lett 28: 979-984 (2018)

More data for this
Ligand-Target Pair