Reaction Details  Report a problem with these data
Target
11-beta-hydroxysteroid dehydrogenase 1
Ligand
BDBM50239620
Substrate
n/a
Meas. Tech.
ChEMBL_1666540 (CHEMBL4016336)
IC50
215±n/a nM
Citation
 Ye, XY; Chen, SY; Wu, S; Yoon, DS; Wang, H; Hong, Z; O'Connor, SP; Li, J; Li, JJ; Kennedy, LJ; Walker, SJ; Nayeem, A; Sheriff, S; Camac, DM; Ramamurthy, V; Morin, PE; Zebo, R; Taylor, JR; Morgan, NN; Ponticiello, RP; Harrity, T; Apedo, A; Golla, R; Seethala, R; Wang, M; Harper, TW; Sleczka, BG; He, B; Kirby, M; Leahy, DK; Li, J; Hanson, RL; Guo, Z; Li, YX; DiMarco, JD; Scaringe, R; Maxwell, B; Moulin, F; Barrish, JC; Gordon, DA; Robl, JA Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11?-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. J Med Chem 60:4932-4948 (2017) [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 1 | 11beta-HSD1A | Corticosteroid 11-beta-dehydrogenase isozyme 1 | Corticosteroid 11-beta-dehydrogenase isozyme 1 (11-beta-HSD-1) | DHI1_MOUSE | Hsd11 | Hsd11b1
Type:
Enzyme
Mol. Mass.:
32369.70
Organism:
Mus musculus (mouse)
Description:
P50172
Residue:
292
Sequence:
MAVMKNYLLPILVLFLAYYYYSTNEEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVVSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTSLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKMTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMKEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKIMEFFSLRYYNKDMFVSN
  
Inhibitor
Name:
BDBM50239620
Synonyms:
CHEMBL4082055
Type:
Small organic molecule
Emp. Form.:
C22H27FN2O3
Mol. Mass.:
386.4598
SMILES:
NC(=O)C12CC3CC(C1)C(CC(=O)N1CC(O)C1)(C(C3)C2)c1ccc(F)cc1 |TLB:19:18:8:6.5.4,21:9:6.19.5:20.3.8,21:9:8:6.5.4,THB:19:5:9.18.20:8,4:5:9:20.3.8,4:3:9:6.19.5,1:3:9:6.19.5,10:9:6.19.5:20.3.8,10:9:8:6.5.4,(44.31,-2.3,;42.78,-2.49,;41.85,-1.26,;42.17,-3.91,;43.58,-4.49,;43.56,-6.02,;42.16,-6.36,;40.84,-5.87,;40.83,-4.39,;39.65,-7.15,;38.5,-6.12,;37.03,-6.59,;35.78,-5.68,;36.55,-8.06,;35.18,-8.75,;35.88,-10.13,;35.4,-11.59,;37.25,-9.43,;41.14,-6.73,;42.55,-7.3,;41.14,-5.15,;39.63,-8.69,;38.29,-9.44,;38.27,-10.97,;39.6,-11.76,;39.58,-13.3,;40.94,-10.99,;40.95,-9.46,)|
Structure:
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