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Target
11-beta-hydroxysteroid dehydrogenase 1
Ligand
BDBM50550438
Substrate
n/a
Meas. Tech.
ChEMBL_2027541 (CHEMBL4681699)
IC50
90±n/a nM
Citation
 Jones, S; Ahmet, J; Ayton, K; Ball, M; Cockerill, M; Fairweather, E; Hamilton, N; Harper, P; Hitchin, J; Jordan, A; Levy, C; Lopez, R; McKenzie, E; Packer, M; Plant, D; Simpson, I; Simpson, P; Sinclair, I; Somervaille, TC; Small, H; Spencer, GJ; Thomson, G; Tonge, M; Waddell, I; Walsh, J; Waszkowycz, B; Wigglesworth, M; Wiseman, DH; Ogilvie, D Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J Med Chem 59:11120-11137 (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:
BDBM50550438
Synonyms:
CHEMBL4798388
Type:
Small organic molecule
Emp. Form.:
C27H37N3O5
Mol. Mass.:
483.5998
SMILES:
[H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1ccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(OCCC(C)C)n1 |r,wD:7.9,1.0,5.6,TLB:26:25:20.21.22:18,17:18:20:28.27.25,THB:26:25:20:22.23.18,27:21:18:28.25.24,27:25:20.21.22:18,24:25:20:22.23.18,24:23:20:28.27.25,(9.74,-13.04,;10.37,-11.64,;11.83,-12.11,;12.74,-10.87,;11.83,-9.62,;10.37,-10.1,;9.74,-8.69,;9.03,-10.87,;7.49,-10.87,;6.72,-12.2,;6.72,-9.53,;14.27,-10.87,;15.04,-9.53,;16.59,-9.53,;17.36,-10.87,;18.9,-10.87,;19.67,-12.2,;19.67,-9.53,;21.07,-9.14,;22.15,-10.03,;22.37,-11.66,;22.96,-10.32,;21.8,-9.37,;21.52,-7.88,;22.78,-7.21,;23.89,-8.13,;24.77,-6.97,;24.21,-9.63,;23.31,-9.35,;16.59,-12.2,;17.36,-13.53,;18.9,-13.53,;19.67,-14.87,;18.9,-16.2,;19.67,-17.53,;17.36,-16.2,;15.04,-12.2,)|
Structure:
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