BDBM50200182 (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol::(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol::(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol::(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol::1,25-DHCC::1alpha,25(OH)2D3::1alpha,25-dihydroxycholecalciferol::1alpha,25-dihydroxyvitamin D3::CALCITRIOL::CHEMBL846

SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

InChI Key InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N

Data  12 KI  25 IC50  4 Kd  48 EC50

PDB links: 19 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50200182   

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.0800nMAssay Description:Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.700nMAssay Description:Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.800nMAssay Description:Displacement of 1alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.0600nMAssay Description:Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.350nMAssay Description:Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domainMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.100nMAssay Description:Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with NCoR assessed as decrease in NCoR recruitment by two-hybrid ass...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  1.24nMAssay Description:Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  9.30nMAssay Description:Binding affinity to VDR (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAndrogen receptor(Homo sapiens (Human))
The University Of Tokyo

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50: >1.00E+4nMAssay Description:Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-ga...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  13nMAssay Description:Binding affinity to VDR ligand binding domain by fluorescence polarization competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  3.97E+4nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.160nMAssay Description:Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.0400nMAssay Description:Displacement of [3H]-1,25D3 from C-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli BL21 (DE3) after 16 hrs by radioligand...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.0500nMAssay Description:Transrepression of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-NCoR and MH100(UAS) X 4tk-LUC reporter plasmid asse...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  1.30nMAssay Description:Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  1.10nMAssay Description:Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.0953nMAssay Description:Agonist activity at GAL4 DNA-binding domain fused VDR (unknown origin) ligand binding domain expressed in UAS-bla HEK 293T cells assessed as beta-lac...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  1.40nMAssay Description:Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  6.43E+3nMAssay Description:Binding affinity to VDR in scrambled siRNA-transfected human MCF7 cells assessed as cell growth inhibition by measuring reduction in BrdU incorporati...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  1.10nMAssay Description:Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetVitamin D3 receptor(Bos taurus)
Showa Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  0.0480nMAssay Description:Displacement of [3H]-1-alpha,25-(OH)2D3 from bovine thymus VDR incubated for 18 hrs by competitive binding assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVitamin D3 receptor(Homo sapiens (Human))
National Institute Of Health Sciences

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Affinity DataIC50:  1.20nMAssay Description:Competitive binding affinity to His-tagged human VDR LBD (156 to 453 residues) expressed in Escherichia coli BL23 (DE3) cells in presence of 1,25D3 b...More data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank