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Compile Data Set for Download or QSAR

Found 127 hits with Last Name = 'siebenbürger' and Initial = 'l'   
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
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/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-/m1/s1
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PubMed
n/an/a 0.200n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232174
PNG
(CHEMBL4063985)
Show SMILES Cc1cc(cc(Cl)c1O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H11ClF2O3S/c1-8-6-9(7-10(19)17(8)23)13-4-5-14(25-13)18(24)15-11(20)2-3-12(22)16(15)21/h2-7,22-23H,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232109
PNG
(CHEMBL4103524)
Show SMILES COc1c(C)cc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C19H13ClF2O3S/c1-9-7-10(8-11(20)19(9)25-2)14-5-6-15(26-14)18(24)16-12(21)3-4-13(23)17(16)22/h3-8,23H,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232150
PNG
(CHEMBL4101264)
Show SMILES Cc1cc(cc(C)c1O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C19H14F2O3S/c1-9-7-11(8-10(2)18(9)23)14-5-6-15(25-14)19(24)16-12(20)3-4-13(22)17(16)21/h3-8,22-23H,1-2H3
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n/an/a 0.400n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232169
PNG
(CHEMBL4063839)
Show SMILES Oc1ccc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C17H9ClF2O3S/c18-9-7-8(1-3-11(9)21)13-5-6-14(24-13)17(23)15-10(19)2-4-12(22)16(15)20/h1-7,21-22H
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n/an/a 0.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232163
PNG
(CHEMBL4079675)
Show SMILES COc1c(Cl)cc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H10Cl2F2O3S/c1-25-18-9(19)6-8(7-10(18)20)13-4-5-14(26-13)17(24)15-11(21)2-3-12(23)16(15)22/h2-7,23H,1H3
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n/an/a 0.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232177
PNG
(CHEMBL4077264)
Show SMILES COc1c(C)cc(cc1C)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C20H16F2O3S/c1-10-8-12(9-11(2)20(10)25-3)15-6-7-16(26-15)19(24)17-13(21)4-5-14(23)18(17)22/h4-9,23H,1-3H3
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n/an/a 0.900n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239810
PNG
(CHEMBL4093884)
Show SMILES Cc1cncc(Cc2cc(ns2)-c2ccccc2)c1
Show InChI InChI=1S/C16H14N2S/c1-12-7-13(11-17-10-12)8-15-9-16(18-19-15)14-5-3-2-4-6-14/h2-7,9-11H,8H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239792
PNG
(CHEMBL4068439)
Show SMILES Cc1cncc(Cc2cc(nn2C)-c2ccccc2)c1
Show InChI InChI=1S/C17H17N3/c1-13-8-14(12-18-11-13)9-16-10-17(19-20(16)2)15-6-4-3-5-7-15/h3-8,10-12H,9H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232151
PNG
(CHEMBL4099360)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(Cl)c2)c1F
Show InChI InChI=1S/C17H9ClF2O2S/c18-10-3-1-2-9(8-10)13-6-7-14(23-13)17(22)15-11(19)4-5-12(21)16(15)20/h1-8,21H
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n/an/a 1.20n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232147
PNG
(CHEMBL4062959)
Show SMILES COc1ccc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H11ClF2O3S/c1-24-13-5-2-9(8-10(13)19)14-6-7-15(25-14)18(23)16-11(20)3-4-12(22)17(16)21/h2-8,22H,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232146
PNG
(CHEMBL4092593)
Show SMILES Oc1c(F)c(F)cc(C(=O)c2ccc(s2)-c2ccc(F)cc2F)c1F
Show InChI InChI=1S/C17H7F5O2S/c18-7-1-2-8(10(19)5-7)12-3-4-13(25-12)16(23)9-6-11(20)15(22)17(24)14(9)21/h1-6,24H
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n/an/a 1.40n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232158
PNG
(CHEMBL4062685)
Show SMILES COc1c(Cl)cc(cc1CN1CCN(CC1)C(C)=O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C25H23ClF2N2O4S/c1-14(31)30-9-7-29(8-10-30)13-16-11-15(12-17(26)25(16)34-2)20-5-6-21(35-20)24(33)22-18(27)3-4-19(32)23(22)28/h3-6,11-12,32H,7-10,13H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239789
PNG
(CHEMBL4097298)
Show SMILES COc1cncc(Cc2cc(no2)-c2ccccc2)c1
Show InChI InChI=1S/C16H14N2O2/c1-19-15-8-12(10-17-11-15)7-14-9-16(18-20-14)13-5-3-2-4-6-13/h2-6,8-11H,7H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239802
PNG
(CHEMBL4079408)
Show SMILES Cc1cncc(Cc2ccc(nc2)S(=O)(=O)c2ccccc2F)c1
Show InChI InChI=1S/C18H15FN2O2S/c1-13-8-15(11-20-10-13)9-14-6-7-18(21-12-14)24(22,23)17-5-3-2-4-16(17)19/h2-8,10-12H,9H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239796
PNG
(CHEMBL4096366)
Show SMILES Cc1cncc(Cc2ccc(nc2)-c2cccc(NS(C)(=O)=O)c2)c1
Show InChI InChI=1S/C19H19N3O2S/c1-14-8-16(12-20-11-14)9-15-6-7-19(21-13-15)17-4-3-5-18(10-17)22-25(2,23)24/h3-8,10-13,22H,9H2,1-2H3
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Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232162
PNG
(CHEMBL4082298)
Show SMILES COc1c(Cl)cc(cc1Cn1ccnn1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C21H14ClF2N3O3S/c1-30-21-12(10-27-7-6-25-26-27)8-11(9-13(21)22)16-4-5-17(31-16)20(29)18-14(23)2-3-15(28)19(18)24/h2-9,28H,10H2,1H3
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n/an/a 2.10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232175
PNG
(CHEMBL4060257)
Show SMILES CC(=O)N1CCN(Cc2cc(cc(Cl)c2O)-c2ccc(s2)C(=O)c2c(F)ccc(O)c2F)CC1
Show InChI InChI=1S/C24H21ClF2N2O4S/c1-13(30)29-8-6-28(7-9-29)12-15-10-14(11-16(25)23(15)32)19-4-5-20(34-19)24(33)21-17(26)2-3-18(31)22(21)27/h2-5,10-11,31-32H,6-9,12H2,1H3
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n/an/a 2.10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232176
PNG
(CHEMBL4091749)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cl)c2)c1F
Show InChI InChI=1S/C17H8Cl2F2O3S/c18-8-5-7(6-9(19)16(8)23)12-3-4-13(25-12)17(24)14-10(20)1-2-11(22)15(14)21/h1-6,22-23H
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n/an/a 2.40n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/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-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232166
PNG
(CHEMBL4071588)
Show SMILES Oc1ccc(cc1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C17H10F2O3S/c18-11-5-6-12(21)16(19)15(11)17(22)14-8-7-13(23-14)9-1-3-10(20)4-2-9/h1-8,20-21H
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n/an/a 3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239814
PNG
(CHEMBL4103666)
Show SMILES Cc1cncc(Cc2ccc(Sc3ccccc3F)nc2)c1
Show InChI InChI=1S/C18H15FN2S/c1-13-8-15(11-20-10-13)9-14-6-7-18(21-12-14)22-17-5-3-2-4-16(17)19/h2-8,10-12H,9H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239795
PNG
(CHEMBL4067404)
Show SMILES Cc1cncc(Cc2ccc(nc2)-c2ccccc2F)c1
Show InChI InChI=1S/C18H15FN2/c1-13-8-15(11-20-10-13)9-14-6-7-18(21-12-14)16-4-2-3-5-17(16)19/h2-8,10-12H,9H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232167
PNG
(CHEMBL4088861)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2ccc(O)c(c2)C#N)c1F
Show InChI InChI=1S/C18H9F2NO3S/c19-11-2-4-13(23)17(20)16(11)18(24)15-6-5-14(25-15)9-1-3-12(22)10(7-9)8-21/h1-7,22-23H
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n/an/a 3.30n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232172
PNG
(CHEMBL4080385)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2ccc(F)cc2F)c1F
Show InChI InChI=1S/C17H8F4O2S/c18-8-1-2-9(11(20)7-8)13-5-6-14(24-13)17(23)15-10(19)3-4-12(22)16(15)21/h1-7,22H
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n/an/a 3.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239799
PNG
(CHEMBL4059931)
Show SMILES Cc1cncc(Cc2ccc(NC3CC3)nc2)c1
Show InChI InChI=1S/C15H17N3/c1-11-6-13(9-16-8-11)7-12-2-5-15(17-10-12)18-14-3-4-14/h2,5-6,8-10,14H,3-4,7H2,1H3,(H,17,18)
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n/an/a 4n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human carbonic anhydrase


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239811
PNG
(CHEMBL4078318)
Show SMILES Cc1cncc(Cc2ccc(nc2)-c2ccoc2)c1
Show InChI InChI=1S/C16H14N2O/c1-12-6-14(9-17-8-12)7-13-2-3-16(18-10-13)15-4-5-19-11-15/h2-6,8-11H,7H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232159
PNG
(CHEMBL4091053)
Show SMILES COc1c(Cl)cc(cc1CN1CCNCC1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C23H21ClF2N2O3S/c1-31-23-14(12-28-8-6-27-7-9-28)10-13(11-15(23)24)18-4-5-19(32-18)22(30)20-16(25)2-3-17(29)21(20)26/h2-5,10-11,27,29H,6-9,12H2,1H3
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n/an/a 4.70n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239800
PNG
(CHEMBL4095910)
Show SMILES Cc1cncc(Cc2ccc(Sc3ccccc3)nc2)c1
Show InChI InChI=1S/C18H16N2S/c1-14-9-16(12-19-11-14)10-15-7-8-18(20-13-15)21-17-5-3-2-4-6-17/h2-9,11-13H,10H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239790
PNG
(CHEMBL4079276)
Show SMILES Cc1cncc(Cc2cc(no2)-c2ccccc2)c1
Show InChI InChI=1S/C16H14N2O/c1-12-7-13(11-17-10-12)8-15-9-16(18-19-15)14-5-3-2-4-6-14/h2-7,9-11H,8H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50239792
PNG
(CHEMBL4068439)
Show SMILES Cc1cncc(Cc2cc(nn2C)-c2ccccc2)c1
Show InChI InChI=1S/C17H17N3/c1-13-8-14(12-18-11-13)9-16-10-17(19-20(16)2)15-6-4-3-5-7-15/h3-8,10-12H,9H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232110
PNG
(CHEMBL4089862)
Show SMILES COc1c(Cl)cc(cc1Cl)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C18H12Cl2O3S/c1-23-18-13(19)8-11(9-14(18)20)15-5-6-16(24-15)17(22)10-3-2-4-12(21)7-10/h2-9,21H,1H3
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n/an/a 6n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232174
PNG
(CHEMBL4063985)
Show SMILES Cc1cc(cc(Cl)c1O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H11ClF2O3S/c1-8-6-9(7-10(19)17(8)23)13-4-5-14(25-13)18(24)15-11(20)2-3-12(22)16(15)21/h2-7,22-23H,1H3
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n/an/a 6.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232150
PNG
(CHEMBL4101264)
Show SMILES Cc1cc(cc(C)c1O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C19H14F2O3S/c1-9-7-11(8-10(2)18(9)23)14-5-6-15(25-14)19(24)16-12(20)3-4-13(22)17(16)21/h3-8,22-23H,1-2H3
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n/an/a 7n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232146
PNG
(CHEMBL4092593)
Show SMILES Oc1c(F)c(F)cc(C(=O)c2ccc(s2)-c2ccc(F)cc2F)c1F
Show InChI InChI=1S/C17H7F5O2S/c18-7-1-2-8(10(19)5-7)12-3-4-13(25-12)16(23)9-6-11(20)15(22)17(24)14(9)21/h1-6,24H
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n/an/a 7.20n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232109
PNG
(CHEMBL4103524)
Show SMILES COc1c(C)cc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C19H13ClF2O3S/c1-9-7-10(8-11(20)19(9)25-2)14-5-6-15(26-14)18(24)16-12(21)3-4-13(23)17(16)22/h3-8,23H,1-2H3
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n/an/a 7.20n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50239810
PNG
(CHEMBL4093884)
Show SMILES Cc1cncc(Cc2cc(ns2)-c2ccccc2)c1
Show InChI InChI=1S/C16H14N2S/c1-12-7-13(11-17-10-12)8-15-9-16(18-19-15)14-5-3-2-4-6-14/h2-7,9-11H,8H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232164
PNG
(CHEMBL4073469)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C21H15F2NO3S/c1-11(2)27-16-6-3-12(9-13(16)10-24)17-7-8-18(28-17)21(26)19-14(22)4-5-15(25)20(19)23/h3-9,11,25H,1-2H3
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n/an/a 8n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232162
PNG
(CHEMBL4082298)
Show SMILES COc1c(Cl)cc(cc1Cn1ccnn1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C21H14ClF2N3O3S/c1-30-21-12(10-27-7-6-25-26-27)8-11(9-13(21)22)16-4-5-17(31-16)20(29)18-14(23)2-3-15(28)19(18)24/h2-9,28H,10H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239812
PNG
(CHEMBL4070031)
Show SMILES Cc1cncc(Cc2cnc(s2)-c2ccccc2)c1
Show InChI InChI=1S/C16H14N2S/c1-12-7-13(10-17-9-12)8-15-11-18-16(19-15)14-5-3-2-4-6-14/h2-7,9-11H,8H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232172
PNG
(CHEMBL4080385)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2ccc(F)cc2F)c1F
Show InChI InChI=1S/C17H8F4O2S/c18-8-1-2-9(11(20)7-8)13-5-6-14(24-13)17(23)15-10(19)3-4-12(22)16(15)21/h1-7,22H
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n/an/a 9n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232151
PNG
(CHEMBL4099360)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(Cl)c2)c1F
Show InChI InChI=1S/C17H9ClF2O2S/c18-10-3-1-2-9(8-10)13-6-7-14(23-13)17(22)15-11(19)4-5-12(21)16(15)20/h1-8,21H
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n/an/a 10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232175
PNG
(CHEMBL4060257)
Show SMILES CC(=O)N1CCN(Cc2cc(cc(Cl)c2O)-c2ccc(s2)C(=O)c2c(F)ccc(O)c2F)CC1
Show InChI InChI=1S/C24H21ClF2N2O4S/c1-13(30)29-8-6-28(7-9-29)12-15-10-14(11-16(25)23(15)32)19-4-5-20(34-19)24(33)21-17(26)2-3-18(31)22(21)27/h2-5,10-11,31-32H,6-9,12H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232173
PNG
(CHEMBL4083849)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2ccccc2)c1F
Show InChI InChI=1S/C17H10F2O2S/c18-11-6-7-12(20)16(19)15(11)17(21)14-9-8-13(22-14)10-4-2-1-3-5-10/h1-9,20H
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n/an/a 11n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232147
PNG
(CHEMBL4062959)
Show SMILES COc1ccc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H11ClF2O3S/c1-24-13-5-2-9(8-10(13)19)14-6-7-15(25-14)18(23)16-11(20)3-4-12(22)17(16)21/h2-8,22H,1H3
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n/an/a 11n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239793
PNG
(CHEMBL4097224)
Show SMILES Cc1cncc(Cc2cnc(o2)-c2ccccc2)c1
Show InChI InChI=1S/C16H14N2O/c1-12-7-13(10-17-9-12)8-15-11-18-16(19-15)14-5-3-2-4-6-14/h2-7,9-11H,8H2,1H3
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n/an/a 14n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239804
PNG
(CHEMBL4072324)
Show SMILES C(c1cc(ns1)-c1ccccc1)n1ccnc1
Show InChI InChI=1S/C13H11N3S/c1-2-4-11(5-3-1)13-8-12(17-15-13)9-16-7-6-14-10-16/h1-8,10H,9H2
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n/an/a 14n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50028166
PNG
(CHEMBL934 | METYRAPONE | US9138393, Metyrapone | U...)
Show SMILES CC(C)(C(=O)c1cccnc1)c1cccnc1
Show InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50239796
PNG
(CHEMBL4096366)
Show SMILES Cc1cncc(Cc2ccc(nc2)-c2cccc(NS(C)(=O)=O)c2)c1
Show InChI InChI=1S/C19H19N3O2S/c1-14-8-16(12-20-11-14)9-15-6-7-19(21-13-15)17-4-3-5-18(10-17)22-25(2,23)24/h3-8,10-13,22H,9H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(Homo sapiens (Human))
BDBM50239798
PNG
(CHEMBL4086201)
Show SMILES Cc1cncc(Cc2ccc(nc2)-c2ccnn2C)c1
Show InChI InChI=1S/C16H16N4/c1-12-7-14(10-17-9-12)8-13-3-4-15(18-11-13)16-5-6-19-20(16)2/h3-7,9-11H,8H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Pharmaceutical and Medicinal Chemistry, Saarland University , Campus E8.1, 66123 Saarbrücken, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
More data for this
Ligand-Target Pair
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