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BDBM50329192 (3beta,18beta,20beta)-3-Acetoxy-N-methyl-N-hydroxy-11-oxoolean-12-en-29-amide::CHEMBL1269273

SMILES: CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1

InChI Key: InChIKey=JMPAVZYYYUPQJB-IREBYWSLSA-N

Data: 4 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50329192   
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
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50329192
PNG
((3beta,18beta,20beta)-3-Acetoxy-N-methyl-N-hydroxy...)
Show SMILES CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Show InChI InChI=1S/C33H51NO5/c1-20(35)39-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(36)18-21-22-19-30(5,27(37)34(9)38)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26,38H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



University of Natural Resources and Applied Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation c...


Bioorg Med Chem 18: 7522-41 (2010)


Article DOI: 10.1016/j.bmc.2010.08.046
BindingDB Entry DOI: 10.7270/Q2PR7W7Z
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50329192
PNG
((3beta,18beta,20beta)-3-Acetoxy-N-methyl-N-hydroxy...)
Show SMILES CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Show InChI InChI=1S/C33H51NO5/c1-20(35)39-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(36)18-21-22-19-30(5,27(37)34(9)38)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26,38H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation...


Bioorg Med Chem 19: 1866-80 (2011)


Article DOI: 10.1016/j.bmc.2011.02.005
BindingDB Entry DOI: 10.7270/Q2VD6ZR7
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329192
PNG
((3beta,18beta,20beta)-3-Acetoxy-N-methyl-N-hydroxy...)
Show SMILES CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Show InChI InChI=1S/C33H51NO5/c1-20(35)39-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(36)18-21-22-19-30(5,27(37)34(9)38)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26,38H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.01E+3n/an/an/an/an/an/a



University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scint...


Bioorg Med Chem 19: 1866-80 (2011)


Article DOI: 10.1016/j.bmc.2011.02.005
BindingDB Entry DOI: 10.7270/Q2VD6ZR7
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329192
PNG
((3beta,18beta,20beta)-3-Acetoxy-N-methyl-N-hydroxy...)
Show SMILES CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Show InChI InChI=1S/C33H51NO5/c1-20(35)39-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(36)18-21-22-19-30(5,27(37)34(9)38)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26,38H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.01E+3n/an/an/an/an/an/a



University of Natural Resources and Applied Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation count...


Bioorg Med Chem 18: 7522-41 (2010)


Article DOI: 10.1016/j.bmc.2010.08.046
BindingDB Entry DOI: 10.7270/Q2PR7W7Z
More data for this
Ligand-Target Pair