BDBM50292704 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol::(25R)-26-adamantyl-1R,25-hydroxy-2-methylene-22,23-didehydro-19,27-dinor-20-epivitamin D3::CHEMBL452878

SMILES: [#6]-[#6@@H](\[#6]=[#6]\[#6]-[#6@@H](-[#8])-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1

InChI Key: InChIKey=GRHLVEDNKGFBSH-JJUOAUQGSA-N

Data: 1 IC50  1 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 = 50292704   

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 D3 receptor (Homo sapiens (Human))	BDBM50292704 ((1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methy...) Show SMILES [#6]-[#6@@H](\[#6]=[#6]\[#6]-[#6@@H](-[#8])-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:11:12:10.9.15:16,THB:13:12:9:15.14.16,13:14:11.12.17:9,11:10:12.17.13:16| Show InChI InChI=1S/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26?,27?,28?,30+,31+,32-,33+,34+,35+,36?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Agonist activity at VDR assessed as receptor transactivation by transient transcription assay				J Med Chem 51: 5320-9 (2008) Article DOI: 10.1021/jm8004477 BindingDB Entry DOI: 10.7270/Q28C9W2Z
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50292704 ((1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methy...) Show SMILES [#6]-[#6@@H](\[#6]=[#6]\[#6]-[#6@@H](-[#8])-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:11:12:10.9.15:16,THB:13:12:9:15.14.16,13:14:11.12.17:9,11:10:12.17.13:16| Show InChI InChI=1S/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26?,27?,28?,30+,31+,32-,33+,34+,35+,36?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Antagonist activity at VDR expressed in COS7 cells assessed as inhibition of 1,25-Dihydroxyvitamin D3-induced response by transient transcription ass...				J Med Chem 51: 5320-9 (2008) Article DOI: 10.1021/jm8004477 BindingDB Entry DOI: 10.7270/Q28C9W2Z
					More data for this Ligand-Target Pair