Reaction Details Report a problem with these data
Target
11-beta-hydroxysteroid dehydrogenase 1
Ligand
BDBM50550250
Substrate
n/a
Meas. Tech.
ChEMBL_2027334 (CHEMBL4681492)
IC50
9.2±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:
BDBM50550250
Synonyms:
CHEMBL4780484
Type:
Small organic molecule
Emp. Form.:
C29H37N5O3
Mol. Mass.:
503.6358
SMILES:
CNC(=O)c1ccc(cc1)N1CCN([C@H](C)C1)c1cccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wD:14.15,TLB:26:27:35:30.31.32,25:26:35.29.30:32,THB:28:29:32:36.27.26,28:27:35.29.30:32,26:31:35:36.28.27,(4.22,-2.68,;5.55,-3.45,;5.55,-4.99,;4.21,-5.76,;6.88,-5.77,;8.22,-5.01,;9.55,-5.78,;9.54,-7.32,;8.21,-8.09,;6.88,-7.32,;10.87,-8.09,;12.21,-7.33,;13.53,-8.1,;13.53,-9.64,;12.2,-10.41,;12.2,-11.95,;10.87,-9.63,;14.86,-10.42,;14.86,-11.96,;16.19,-12.73,;17.53,-11.96,;17.52,-10.41,;16.19,-9.65,;18.86,-9.64,;18.85,-8.1,;20.19,-10.4,;21.52,-9.63,;21.5,-8.1,;22.48,-6.8,;23.9,-7.33,;23.94,-8.91,;22.93,-10.17,;24.27,-9.66,;24.22,-8.18,;25.7,-8.57,;25.39,-6.87,;22.88,-7.72,)|
Structure:
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