BDBM107487 US8575157, 201::US8592410, Comparator 13::US8598163, 71

SMILES: C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1

InChI Key: InChIKey=PCUYRJPAAXXRSG-NYHFZMIOSA-N

Data: 13 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 107487   

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
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.760	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 1 (Homo sapiens (Human))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.32	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.40E+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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.60E+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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<400	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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.30E+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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.760	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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.32	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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.760	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	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 recombinant CYP3A4 (unknown origin)				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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	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))	BDBM107487 (US8575157, 201 | US8592410, Comparator 13 | US8598...) Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.32	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