BDBM50244165 (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol::(20R)-1-alpha,25-Dihydroxy-2-alpha-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3::(20R)-1-alpha-25-dihydroxy-2-beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3::CHEMBL459034::CHEMBL514116

SMILES: CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(OCCO)[C@H](O)C1

InChI Key: InChIKey=DUIYWCMQVXJTIP-PKTKNRMZSA-N

Data: 2 EC50

PDB links: 1 PDB ID matches this monomer.

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 = 50244165   

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
Vitamin D receptor (Mus musculus)	BDBM50244165 ((1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybut...) Show SMILES CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(OCCO)[C@H](O)C1 |r,wU:18.20,8.8,24.26,13.12,wD:31.33,t:10,(9.74,-21.33,;8.62,-22.39,;8.98,-23.88,;10.47,-23.47,;9.35,-25.38,;10.82,-25.82,;7.48,-24.19,;6.45,-23.04,;4.95,-23.35,;3.92,-22.2,;4.46,-24.81,;5.35,-26.06,;4.44,-27.3,;2.99,-26.81,;1.67,-27.58,;.32,-26.81,;.33,-25.27,;1.67,-24.5,;3,-25.28,;2.99,-23.74,;1.67,-29.12,;.33,-29.89,;.33,-31.43,;1.66,-32.21,;1.66,-33.75,;3,-34.52,;.33,-34.51,;.33,-36.05,;1.67,-36.82,;3,-36.05,;4.33,-36.82,;-1,-33.75,;-2.33,-34.52,;-1,-32.21,)| Show InChI InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.115	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay				Bioorg Med Chem 16: 6949-64 (2008) Article DOI: 10.1016/j.bmc.2008.05.043 BindingDB Entry DOI: 10.7270/Q2Z60NWW
					More data for this Ligand-Target Pair
Vitamin D receptor (Mus musculus)	BDBM50244165 ((1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybut...) Show SMILES CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(OCCO)[C@H](O)C1 |r,wU:18.20,8.8,24.26,13.12,wD:31.33,t:10,(9.74,-21.33,;8.62,-22.39,;8.98,-23.88,;10.47,-23.47,;9.35,-25.38,;10.82,-25.82,;7.48,-24.19,;6.45,-23.04,;4.95,-23.35,;3.92,-22.2,;4.46,-24.81,;5.35,-26.06,;4.44,-27.3,;2.99,-26.81,;1.67,-27.58,;.32,-26.81,;.33,-25.27,;1.67,-24.5,;3,-25.28,;2.99,-23.74,;1.67,-29.12,;.33,-29.89,;.33,-31.43,;1.66,-32.21,;1.66,-33.75,;3,-34.52,;.33,-34.51,;.33,-36.05,;1.67,-36.82,;3,-36.05,;4.33,-36.82,;-1,-33.75,;-2.33,-34.52,;-1,-32.21,)| Show InChI InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0240	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay				Bioorg Med Chem 16: 6949-64 (2008) Article DOI: 10.1016/j.bmc.2008.05.043 BindingDB Entry DOI: 10.7270/Q2Z60NWW
					More data for this Ligand-Target Pair