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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = '11-beta-hydroxysteroid dehydrogenase 1' and Ligand = 'BDBM50202090'   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202090
PNG
(CHEMBL219443 | N-(7-hydroxy-5-methoxy-adamantan-2-...)
Show SMILES CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C2 |r,TLB:11:4:34:10.9.8,11:9:34:5.3.4,12:11:34.2.10:8,THB:3:2:8:5.4.11,3:4:34.2.10:8,1:2:8:5.4.11|
Show InChI InChI=1S/C25H35F3N4O3/c1-22(2,32-8-6-31(7-9-32)19-5-4-18(14-29-19)25(26,27)28)21(33)30-20-16-10-23(34)11-17(20)13-24(12-16,15-23)35-3/h4-5,14,16-17,20,34H,6-13,15H2,1-3H3,(H,30,33)/t16?,17?,20?,23-,24+
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6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202090
PNG
(CHEMBL219443 | N-(7-hydroxy-5-methoxy-adamantan-2-...)
Show SMILES CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C2 |r,TLB:11:4:34:10.9.8,11:9:34:5.3.4,12:11:34.2.10:8,THB:3:2:8:5.4.11,3:4:34.2.10:8,1:2:8:5.4.11|
Show InChI InChI=1S/C25H35F3N4O3/c1-22(2,32-8-6-31(7-9-32)19-5-4-18(14-29-19)25(26,27)28)21(33)30-20-16-10-23(34)11-17(20)13-24(12-16,15-23)35-3/h4-5,14,16-17,20,34H,6-13,15H2,1-3H3,(H,30,33)/t16?,17?,20?,23-,24+
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180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202090
PNG
(CHEMBL219443 | N-(7-hydroxy-5-methoxy-adamantan-2-...)
Show SMILES CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C2 |r,TLB:11:4:34:10.9.8,11:9:34:5.3.4,12:11:34.2.10:8,THB:3:2:8:5.4.11,3:4:34.2.10:8,1:2:8:5.4.11|
Show InChI InChI=1S/C25H35F3N4O3/c1-22(2,32-8-6-31(7-9-32)19-5-4-18(14-29-19)25(26,27)28)21(33)30-20-16-10-23(34)11-17(20)13-24(12-16,15-23)35-3/h4-5,14,16-17,20,34H,6-13,15H2,1-3H3,(H,30,33)/t16?,17?,20?,23-,24+
PDB
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Reactome pathway
KEGG

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PubMed
n/an/a 110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair