BDBM50353386 CHEMBL1829763::US8592410, 88::US8592410, Comparator 3::US8598163, 61
SMILES: C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
InChI Key: InChIKey=SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 0.75 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,... | US Patent US8592410 (2013) BindingDB Entry DOI: 10.7270/Q2CF9NRN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com. Curated by ChEMBL | Assay Description Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by... | Bioorg Med Chem 25: 3649-3657 (2017) Article DOI: 10.1016/j.bmc.2017.04.033 BindingDB Entry DOI: 10.7270/Q2KS6V0F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 7.40E+3 | n/a | n/a | n/a | n/a | n/a | 37 |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati... | US Patent US8592410 (2013) BindingDB Entry DOI: 10.7270/Q2CF9NRN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | 37 |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o... | US Patent US8592410 (2013) BindingDB Entry DOI: 10.7270/Q2CF9NRN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ... | US Patent US8592410 (2013) BindingDB Entry DOI: 10.7270/Q2CF9NRN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859). | US Patent US8592410 (2013) BindingDB Entry DOI: 10.7270/Q2CF9NRN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 0.75 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH US Patent | Assay Description The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,... | US Patent US8575157 (2013) BindingDB Entry DOI: 10.7270/Q2416VPS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 17.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH US Patent | Assay Description Inhibition assay using 11β-HSD1 in the presence of 50% human plasma. | US Patent US8575157 (2013) BindingDB Entry DOI: 10.7270/Q2416VPS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 0.75 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,... | US Patent US8598163 (2013) BindingDB Entry DOI: 10.7270/Q29K48WR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 17.7 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,... | US Patent US8598163 (2013) BindingDB Entry DOI: 10.7270/Q29K48WR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity... | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of 17beta-HSD1 | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mineralocorticoid receptor (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Binding affinity to MR | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile acid receptor (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Binding affinity to FXR | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human ERG | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP2C9 | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP2D6 | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of 3 beta-HSD2 | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 2 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human 11 beta-HSD2 expressed in CHO cells assessed as conversion of [3H]cortisol to [3H]cortisone after 1 hr by HPLC | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human CYP3A4 assessed as rate of [14C]-formaldehyde/formic acid production by liquid scintillation counting | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximi... | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 670 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of mouse 11 beta-HSD1 | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Glucocorticoid receptor (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Binding affinity to GR | J Med Chem 54: 6050-62 (2011) Article DOI: 10.1021/jm2005354 BindingDB Entry DOI: 10.7270/Q2P26ZH3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com. Curated by ChEMBL | Assay Description Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured ... | Bioorg Med Chem 25: 3649-3657 (2017) Article DOI: 10.1016/j.bmc.2017.04.033 BindingDB Entry DOI: 10.7270/Q2KS6V0F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human)) | BDBM50353386 (CHEMBL1829763 | US8592410, 88 | US8592410, Compara...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | US Patent | n/a | n/a | 17.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent | Assay Description The inhibition assay using 11β-HSD1. | US Patent US8592410 (2013) BindingDB Entry DOI: 10.7270/Q2CF9NRN | |||||||||||
More data for this Ligand-Target Pair |