Reaction Details  Report a problem with these data
Target
11-beta-hydroxysteroid dehydrogenase 1
Ligand
BDBM50394022
Substrate
n/a
Meas. Tech.
ChEMBL_856054 (CHEMBL2162171)
IC50
>30000±n/a nM
Citation
 Scott, JS; Gill, AL; Godfrey, L; Groombridge, SD; Rees, A; Revill, J; Schofield, P; Sörme, P; Stocker, A; Swales, JG; Whittamore, PR Optimisation of pharmacokinetic properties in a neutral series of 11ß-HSD1 inhibitors. Bioorg Med Chem Lett 22:6756-61 (2012) [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:
BDBM50394022
Synonyms:
CHEMBL2158475
Type:
Small organic molecule
Emp. Form.:
C20H27N3O2
Mol. Mass.:
341.4473
SMILES:
Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(CC2CC2)n1 |r,wU:8.7,wD:15.16,TLB:16:15:8:10.12.11,12:13:18:10.11.17,12:11:8.13.14:18,THB:7:8:18:10.11.17,17:11:8:14.15.18,17:15:8:10.12.11,(16.69,-26.29,;18.02,-25.52,;18.03,-23.98,;19.36,-23.21,;20.69,-23.97,;22.02,-23.2,;22.02,-21.66,;23.36,-23.96,;24.69,-23.19,;25.86,-21.88,;27.19,-22.35,;28.58,-21.97,;27.59,-23.27,;26.18,-22.73,;26.14,-21.14,;27.16,-19.89,;27.14,-18.35,;28.56,-20.44,;25.82,-20.4,;20.7,-25.52,;22.03,-26.29,;22.03,-27.83,;21.27,-29.16,;22.81,-29.16,;19.36,-26.29,)|
Structure:
Search PDB for entries with ligand similarity: