BDBM50179197 ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 8-((8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)octanoate::5'-O-{7-[3',17'beta-dihydroxy-1',3',5'(10')-estratrien-16'beta-yl]-heptanoyl} adenosine::CHEMBL369588

SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O

InChI Key: InChIKey=VPRATOUVRXADAL-MPDQEEKUSA-N

Data: 2 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 2 hits for monomerid = 50179197   

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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50179197 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r| Show InChI InChI=1S/C35H47N5O7/c1-35-13-12-23-22-11-9-21(41)14-19(22)8-10-24(23)25(35)15-20(31(35)45)6-4-2-3-5-7-27(42)46-16-26-29(43)30(44)34(47-26)40-18-39-28-32(36)37-17-38-33(28)40/h9,11,14,17-18,20,23-26,29-31,34,41,43-45H,2-8,10,12-13,15-16H2,1H3,(H2,36,37,38)/t20-,23+,24+,25-,26+,29+,30+,31-,34+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
CHUQ - Pavillon CHUL and Université Laval Curated by ChEMBL					Assay Description Inhibition of (unknown origin) 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol using NADH				Eur J Med Chem 43: 2298-306 (2008) Article DOI: 10.1016/j.ejmech.2008.01.044 BindingDB Entry DOI: 10.7270/Q2P84BP6
					More data for this Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50179197 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r| Show InChI InChI=1S/C35H47N5O7/c1-35-13-12-23-22-11-9-21(41)14-19(22)8-10-24(23)25(35)15-20(31(35)45)6-4-2-3-5-7-27(42)46-16-26-29(43)30(44)34(47-26)40-18-39-28-32(36)37-17-38-33(28)40/h9,11,14,17-18,20,23-26,29-31,34,41,43-45H,2-8,10,12-13,15-16H2,1H3,(H2,36,37,38)/t20-,23+,24+,25-,26+,29+,30+,31-,34+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
CHUQ-Pavillon CHUL and Université Laval Curated by ChEMBL					Assay Description Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells				J Med Chem 48: 8134-47 (2005) Article DOI: 10.1021/jm058235e BindingDB Entry DOI: 10.7270/Q20R9P0W
					More data for this Ligand-Target Pair