THE DISCOVERY OF 2-ANILINOTHIAZOLONES AS 11BETA-HSD1 INHIBITORS
PDB id Source Resolution
2RBE 1.9 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
Warnings		 Eolus Viewer
(click picture
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Viewer		 Molecular
Weight
(Da)		 Formula SMILES
NDP Valid submit data Fewer atoms than expected were found for ligand in PDB. % Diff = 0.0208333  launch gocavviewer-lite   745.421
C21 H30 N7 O17 P3
 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
ZMG Valid Ki =  17.0 nM   launch gocavviewer-lite   252.308
C12 H13 F N2 O S
 CC(C)[C@@H]1C(=O)N=C(S1)Nc2ccccc2F

THE DISCOVERY OF 2-ANILINOTHIAZOLONES AS 11BETA-HSD1 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 17 6056 2007

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90% Homology Family

The Class containing this family consists of a total of 3 families.
Leader:    3CH6
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT
(L262R, F278E) COMPLEXED WITH (3,3-DIMETHYLPIPERIDIN
-1-YL)(6-(3- F LUORO-4-METHYLPHENYL)PYRIDIN
-2-YL)METHANONE
PDB id Binding data Representative ligand
3CH6 ic50 = 0.1 nM 311
1XU7   NDP
1XU9   NDP
2BEL   CBO
2ILT Ki = 7.0 nM NN1
2RBE Ki = 17.0 nM ZMG
3BZU ic50 = 14.0 nM A21
3CZR ic50 = 3.0 nM 3CZ
3D4N   D4N
3FRJ ic50 = 167.0 nM A49
3H6K ic50 = 26.0 nM 33T
3HFG ic50 = 10.0 nM 17R
3PDJ ic50 = 14.0 nM 3PJ
3TFQ ic50 = 12.0 nM 07M