BDBM50237104 2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)-N-(pyridin-3-ylmethyl)acetamide::CHEMBL407968

SMILES: CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O

InChI Key: InChIKey=NUVJNTKMOQNMCM-NZRQHWDYSA-N

Data: 3 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 3 hits for monomerid = 50237104   

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))	BDBM50237104 (2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl...) Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O |r| Show InChI InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20-,21+,22-,24+,28+/m1/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	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells				J Med Chem 48: 2759-62 (2005) Article DOI: 10.1021/jm049045r BindingDB Entry DOI: 10.7270/Q2BG2PSW
					More data for this Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50237104 (2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl...) Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O |r| Show InChI InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20-,21+,22-,24+,28+/m1/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	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins				Bioorg Med Chem 16: 4438-56 (2008) Article DOI: 10.1016/j.bmc.2008.02.059 BindingDB Entry DOI: 10.7270/Q20002Z0
					More data for this Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50237104 (2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl...) Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O |r| Show InChI InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20-,21+,22-,24+,28+/m1/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	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol				J Med Chem 51: 4188-99 (2008) Article DOI: 10.1021/jm800054h BindingDB Entry DOI: 10.7270/Q2Q81F0N
					More data for this Ligand-Target Pair