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BDBM50028166 CHEMBL934::METYRAPONE::US9138393, Metyrapone::US9144538, Metyrapone

SMILES: CC(C)(C(=O)c1cccnc1)c1cccnc1

InChI Key: InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N

Data: 1 KI  24 IC50

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50028166   
Target
(Institution)
LigandTarget
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 11B1


(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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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 3.00E+3n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(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>1.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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 72n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland

Curated by ChEMBL


Assay Description
Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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
PDB

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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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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

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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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 72n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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 42n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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
PDB

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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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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
PDB

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n/an/a 5n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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
PDB

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n/an/a 208n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human aldosterone synthase expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticost...


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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
PDB

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n/an/a 72n/an/an/an/an/an/a



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC metho...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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 0n/an/an/an/an/an/a



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione substrate pre-incubated for 5 mins by scintillation counting method


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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
PDB

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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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>5.00E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 11B1


(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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Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(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
PDB

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US Patent
n/an/a 15n/an/an/an/an/an/a



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 (8105 cells per well) with 1.9...


US Patent US9394290 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(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
PDB

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n/an/a 72n/an/an/an/an/an/a



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 (8105 cells per well) with 1.9...


US Patent US9394290 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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 3.00E+3n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1


(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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Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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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Article
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n/an/a 4.93E+3n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)