Reaction Details Report a problem with these data
Target
11-beta-hydroxysteroid dehydrogenase 1
Ligand
BDBM50400171
Substrate
n/a
Meas. Tech.
ChEMBL_878465 (CHEMBL2187379)
IC50
25±n/a nM
Citation
 Goldberg, FW; Leach, AG; Scott, JS; Snelson, WL; Groombridge, SD; Donald, CS; Bennett, SN; Bodin, C; Gutierrez, PM; Gyte, AC Free-Wilson and structural approaches to co-optimizing human and rodent isoform potency for 11ß-hydroxysteroid dehydrogenase type 1 (11ß-HSD1) inhibitors. J Med Chem 55:10652-61 (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:
BDBM50400171
Synonyms:
CHEMBL2179022
Type:
Small organic molecule
Emp. Form.:
C25H36N4O3
Mol. Mass.:
440.5783
SMILES:
O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(NC[C@@H]4CCCO4)nc1C1CCCC1)C(C3)C2 |r,wU:7.8,wD:1.0,17.17,TLB:0:1:7:30.3.4,8:7:6.31.1:30.3.4,8:7:4:6.1.2,THB:0:1:7.29.30:4,2:1:7:30.3.4,2:3:7:6.31.1,31:29:4:6.1.2,31:1:7.29.30:4,(37.71,-4.28,;36.18,-4.27,;35.13,-3.15,;33.72,-3.69,;33.07,-4.97,;34.1,-6.04,;35.4,-5.49,;34.11,-7.79,;32.78,-8.56,;31.44,-7.8,;31.44,-6.26,;30.11,-8.57,;28.77,-7.81,;27.45,-8.58,;27.44,-10.12,;26.11,-10.89,;24.78,-10.12,;23.44,-10.89,;23.29,-12.42,;21.78,-12.74,;21.01,-11.4,;22.05,-10.26,;28.78,-10.89,;30.12,-10.12,;31.45,-10.89,;31.61,-12.42,;33.12,-12.74,;33.89,-11.4,;32.86,-10.26,;34.91,-6.46,;33.74,-5.14,;36.32,-5.9,)|
Structure:
Search PDB for entries with ligand similarity: