Reaction Details Report a problem with these data
Target
11-beta-hydroxysteroid dehydrogenase 1
Ligand
BDBM50550254
Substrate
n/a
Meas. Tech.
ChEMBL_2027334 (CHEMBL4681492)
IC50
4.3±n/a nM
Citation
 Ryu, JH; Lee, JA; Kim, S; Shin, YA; Yang, J; Han, HY; Son, HJ; Kim, YH; Sa, JH; Kim, JS; Lee, J; Lee, J; Park, HG Discovery of 2-((R)-4-(2-Fluoro-4-(methylsulfonyl)phenyl)-2-methylpiperazin-1-yl)-N-((1R,2s,3S,5S,7S)-5-hydroxyadamantan-2-yl)pyrimidine-4-carboxamide (SKI2852): A Highly Potent, Selective, and Orally Bioavailable Inhibitor of 11?-Hydroxysteroid Dehydrogenase Type 1 (11?-HSD1). J Med Chem 59:10176-10189 (2016) [PubMed]  Article 
Target
Name:
11-beta-hydroxysteroid dehydrogenase 1
Synonyms:
11-DH | 11-beta-HSD1 | 11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1) | 11-beta-hydroxysteroid dehydrogenase | 11-beta-hydroxysteroid dehydrogenase 1 (11HSD1) | Corticosteroid 11-beta-dehydrogenase isozyme 1 | Corticosteroid 11-beta-dehydrogenase isozyme 1 (11-beta-HSD-1) | Corticosteroid 11-beta-dehydrogenase isozyme 1 (11-beta-HSD1) | Corticosteroid 11-beta-dehydrogenase isozyme 1 (11beta-HSD1) | DHI1_HUMAN | HSD11 | HSD11B1 | HSD11L | SDR26C1
Type:
Enzyme
Mol. Mass.:
32409.16
Organism:
Homo sapiens (Human)
Description:
P28845
Residue:
292
Sequence:
MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK
  
Inhibitor
Name:
BDBM50550254
Synonyms:
CHEMBL4779594
Type:
Small organic molecule
Emp. Form.:
C28H37N5O4S
Mol. Mass.:
539.689
SMILES:
CNS(=O)(=O)c1ccc(cc1)N1CCN([C@H](C)C1)c1cccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wD:15.16,TLB:26:27:36.30.31:33,27:28:36:31.32.33,THB:29:30:33:37.28.27,29:28:36.30.31:33,27:32:36:37.29.28,(29.65,-17.33,;30.99,-18.1,;32.31,-17.33,;31.54,-16,;33.08,-15.99,;33.66,-18.11,;34.99,-17.35,;36.32,-18.12,;36.31,-19.67,;34.99,-20.43,;33.66,-19.66,;37.64,-20.44,;38.98,-19.67,;40.3,-20.44,;40.3,-21.98,;38.97,-22.75,;38.97,-24.29,;37.64,-21.98,;41.63,-22.76,;41.63,-24.3,;42.96,-25.07,;44.3,-24.3,;44.29,-22.75,;42.96,-21.99,;45.63,-21.98,;45.62,-20.44,;46.96,-22.74,;48.29,-21.97,;48.27,-20.44,;49.25,-19.14,;50.67,-19.67,;50.71,-21.25,;49.7,-22.51,;51.04,-22,;50.99,-20.52,;52.47,-20.91,;52.16,-19.22,;49.65,-20.06,)|
Structure:
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