CRYSTAL STRUCTURE OF HUMAN 11-BETA-HYDROXYSTEROID DEHYDROGENASE (HSD1) IN COMPLEX WITH SULFONAMIDE INHIBITOR
PDB id Source Resolution
3D4N 2.5 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
Warnings		 Eolus Viewer
(click picture
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Viewer		 Molecular
Weight
(Da)		 Formula SMILES
D4N Valid submit data   launch gocavviewer-lite   449.488
C19 H26 F3 N3 O4 S
 C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)[C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N
NAP Valid submit data   launch gocavviewer-lite   743.405
C21 H28 N7 O17 P3
 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

DISCOVERY OF NOVEL, POTENT BENZAMIDE INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 (11BETA-HSD1) EXHIBITING ORAL ACTIVITY IN AN ENZYME INHIBITION EX VIVO MODEL J.MED.CHEM. V. 51 3953 2008

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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