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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 11B1, mitochondrial' and Ligand = 'BDBM50028166'   
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 11B1, mitochondrial


(Bos taurus)
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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580n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine adrenal gland 11beta-hydroxylase assessed as inhibition of [14C]-deoxycorticosterone hydroxylation


J Med Chem 20: 762-6 (1977)


BindingDB Entry DOI: 10.7270/Q2639R92
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(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 14.6n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland

Curated by ChEMBL


Assay Description
Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate


Bioorg Med Chem Lett 21: 186-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.040
BindingDB Entry DOI: 10.7270/Q2TX3FND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



Saarland University and Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate


J Med Chem 57: 7811-7 (2014)


Article DOI: 10.1021/jm501004t
BindingDB Entry DOI: 10.7270/Q2TQ634M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC metho...


Eur J Med Chem 89: 106-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.021
BindingDB Entry DOI: 10.7270/Q2B56MC3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



Saarland University

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 HPTLC analysis


Eur J Med Chem 143: 591-597 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.018
BindingDB Entry DOI: 10.7270/Q2SF2ZTB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate


J Med Chem 56: 6022-32 (2013)


Article DOI: 10.1021/jm400240r
BindingDB Entry DOI: 10.7270/Q20866QJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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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US Patent
n/an/a 15n/an/an/an/an/a37



UNIVERSITAET DES SAARLANDES CAMPUS SAARBRUECKEN

US Patent


Assay Description
V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) w...


US Patent US9394290 (2016)


BindingDB Entry DOI: 10.7270/Q24T6H86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



Saarland University

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
BindingDB Entry DOI: 10.7270/Q24F1SWW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector


ACS Med Chem Lett 2: 559-564 (2011)


Article DOI: 10.1021/ml100283h
BindingDB Entry DOI: 10.7270/Q21R6RJ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate


ACS Med Chem Lett 2: 2-6 (2011)


Article DOI: 10.1021/ml100071j
BindingDB Entry DOI: 10.7270/Q28W3DKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis


Eur J Med Chem 96: 139-50 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.013
BindingDB Entry DOI: 10.7270/Q2WQ05HQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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 46n/an/an/an/an/an/a



Saarland University and Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 3 h...


J Med Chem 57: 5011-22 (2014)


Article DOI: 10.1021/jm401430e
BindingDB Entry DOI: 10.7270/Q2QR4ZRP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(Rattus norvegicus)
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 4.60E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of rat 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
BindingDB Entry DOI: 10.7270/Q24F1SWW
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Rattus norvegicus)
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 4.61E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis


Eur J Med Chem 96: 139-50 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.013
BindingDB Entry DOI: 10.7270/Q2WQ05HQ
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Rattus norvegicus)
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 5.00E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of CYP11B1 in Sprague-Dawley rat adrenal tissue using 11-deoxycorticosterone as substrate after 4 hrs by SPA


J Med Chem 60: 5086-5098 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00437
BindingDB Entry DOI: 10.7270/Q24F1SWW
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Bos taurus)
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 7.83E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase


J Med Chem 27: 15-9 (1984)


BindingDB Entry DOI: 10.7270/Q25Q4V3M
More data for this
Ligand-Target Pair