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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'sakamaki' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50388528
PNG
(CHEMBL2058272)
Show SMILES [#6]-[#6]C([#8])([#6]-[#6])[#6]-[#6]-[#6@@H](-[#6])-[#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|
Show InChI InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1
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n/an/a 0.0290n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)


Article DOI: 10.1021/jm300230a
BindingDB Entry DOI: 10.7270/Q25M66R0
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show 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 |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs


Bioorg Med Chem 23: 7274-81 (2015)


Article DOI: 10.1016/j.bmc.2015.10.026
BindingDB Entry DOI: 10.7270/Q2R78H20
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50129805
PNG
(CHEMBL3629552)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |r|
Show InChI InChI=1S/C30H50O3/c1-5-6-7-8-10-24(16-18-31)21(2)26-14-15-27-25(11-9-17-30(26,27)4)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,31-33H,3,5-11,14-20H2,1-2,4H3/b25-13+/t21-,24+,26-,27+,28-,29-,30-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs


Bioorg Med Chem 23: 7274-81 (2015)


Article DOI: 10.1016/j.bmc.2015.10.026
BindingDB Entry DOI: 10.7270/Q2R78H20
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50388529
PNG
(CHEMBL2058273)
Show SMILES [#6]-[#6]-[#6@@H](-[#6]C([#8])([#6]-[#6])[#6]-[#6])-[#6@@H](-[#6])-[#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|
Show InChI InChI=1S/C30H50O3/c1-7-23(19-30(33,8-2)9-3)20(4)25-14-15-26-24(11-10-16-29(25,26)6)13-12-22-17-27(31)21(5)28(32)18-22/h12-13,20,23,25-28,31-33H,5,7-11,14-19H2,1-4,6H3/b24-13+/t20-,23+,25-,26+,27-,28-,29-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)


Article DOI: 10.1021/jm300230a
BindingDB Entry DOI: 10.7270/Q25M66R0
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50388530
PNG
(CHEMBL2058274)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6@@H](-[#6]C([#8])([#6]-[#6])[#6]-[#6])-[#6@@H](-[#6])-[#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|
Show InChI InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26+,27-,28+,29-,30-,31-/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)


Article DOI: 10.1021/jm300230a
BindingDB Entry DOI: 10.7270/Q25M66R0
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM159600
PNG
(US8772490, Example 23 | US9035062, 23)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O[Na] |r|
Show InChI InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1
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n/an/a 650n/an/an/an/a7.030



Meiji Seika Pharma Co., Ltd.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 uM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% DMSO, ...


US Patent US8772490 (2014)


BindingDB Entry DOI: 10.7270/Q2NK3CWQ
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM212440
PNG
(US8772490, H)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2S(=O)(=O)O[Na] |r|
Show InChI InChI=1S/C7H11N3O5S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4?,5-;/m0./s1
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n/an/a 650n/an/an/an/a7.030



Meiji Seika Pharma Co., Ltd.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 uM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% DMSO, ...


US Patent US8772490 (2014)


BindingDB Entry DOI: 10.7270/Q2NK3CWQ
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM159600
PNG
(US8772490, Example 23 | US9035062, 23)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O[Na] |r|
Show InChI InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1
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n/an/a 650n/an/an/an/a7.0n/a



MEIJI SEIKA PHARMA CO., LTD.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 μM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% D...


US Patent US9035062 (2015)


BindingDB Entry DOI: 10.7270/Q2KP80XX
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM191563
PNG
(US9676777, example 23)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O |r|
Show InChI InChI=1S/C7H11N3O3/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)13/h4-5,13H,1-3H2,(H2,8,11)/t4?,5-/m0/s1
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n/an/a 650n/an/an/an/a7.0n/a



MEIJI SEIKA PHARMA CO., LTD.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 μM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% D...


US Patent US9676777 (2017)


BindingDB Entry DOI: 10.7270/Q2G15Z17
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM212441
PNG
(US8772490, TAZ)
Show SMILES CC1(Cn2ccnn2)[C@H](N2C(CC2=O)S1(=O)=O)C(=O)O[Na] |r|
Show InChI InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7?,8-,10?;/m1./s1
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n/an/a 950n/an/an/an/a7.030



Meiji Seika Pharma Co., Ltd.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 uM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% DMSO, ...


US Patent US8772490 (2014)


BindingDB Entry DOI: 10.7270/Q2NK3CWQ
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 950n/an/an/an/a7.0n/a



MEIJI SEIKA PHARMA CO., LTD.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 μM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% D...


US Patent US9676777 (2017)


BindingDB Entry DOI: 10.7270/Q2G15Z17
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50157692
PNG
(CHEMBL1439 | CL-307579 | Sodium; (2S,3S,5R)-3-meth...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O[Na] |r|
Show InChI InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1
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n/an/a 950n/an/an/an/a7.0n/a



MEIJI SEIKA PHARMA CO., LTD.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 μM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% D...


US Patent US9035062 (2015)


BindingDB Entry DOI: 10.7270/Q2KP80XX
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM191564
PNG
(US9676777, example 24)
Show SMILES CC(C)(C)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1 |r|
Show InChI InChI=1S/C17H24N2O2/c1-17(2,3)15-10-9-14-11-18(15)16(20)19(14)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1
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n/an/a>3.00E+4n/an/an/an/a7.0n/a



MEIJI SEIKA PHARMA CO., LTD.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 μM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% D...


US Patent US9676777 (2017)


BindingDB Entry DOI: 10.7270/Q2G15Z17
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM159601
PNG
(US8772490, Example 24 | US9035062, 24)
Show SMILES NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O[Na] |r|
Show InChI InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m0./s1
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n/an/a>3.00E+4n/an/an/an/a7.0n/a



MEIJI SEIKA PHARMA CO., LTD.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 μM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% D...


US Patent US9035062 (2015)


BindingDB Entry DOI: 10.7270/Q2KP80XX
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM159601
PNG
(US8772490, Example 24 | US9035062, 24)
Show SMILES NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O[Na] |r|
Show InChI InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m0./s1
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n/an/a>3.00E+4n/an/an/an/a7.030



Meiji Seika Pharma Co., Ltd.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 uM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% DMSO, ...


US Patent US8772490 (2014)


BindingDB Entry DOI: 10.7270/Q2NK3CWQ
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM159601
PNG
(US8772490, Example 24 | US9035062, 24)
Show SMILES NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O[Na] |r|
Show InChI InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m0./s1
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n/an/a>3.00E+4n/an/an/an/a7.030



Meiji Seika Pharma Co., Ltd.

US Patent


Assay Description
For the measurement of β-lactamase inhibitory activity, 100 uM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% DMSO, ...


US Patent US8772490 (2014)


BindingDB Entry DOI: 10.7270/Q2NK3CWQ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293099
PNG
((1alpha,22S,24S)-22-Butyl-1,24-dihydroxyvitamin D3...)
Show SMILES CCCC[C@@H](C[C@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29+,30+,31-/m1/s1
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n/an/an/an/a 3.80n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293098
PNG
((1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2...)
Show SMILES CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29-,30+,31-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293097
PNG
((1alpha,22R,24S)-22-Butyl-1,24-dihydroxyvitamin D3...)
Show SMILES CCCC[C@H](C[C@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24-,26-,27-,28+,29+,30+,31-/m1/s1
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n/an/an/an/a 3.40n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293096
PNG
((1alpha,22R,24R)-22-Butyl-1,24-dihydroxyvitamin D3...)
Show SMILES CCCC[C@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24-,26-,27-,28+,29-,30+,31-/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293095
PNG
(20S,22R-Butyl-1alpha,24-dihydroxy-24,25,26-trinorv...)
Show SMILES CCCC[C@H](CCO)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24+,25+,26-,27-,28+/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293094
PNG
((1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2...)
Show SMILES CCCC[C@@H](CCO)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21-,24+,25+,26-,27-,28+/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293093
PNG
((1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2...)
Show SMILES CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24-,25-,26+,27+,28-/m1/s1
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n/an/an/an/a 1.20n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50293092
PNG
(22R-Butyl-1alpha,24-dihydroxy-24,25,26-trinorvitam...)
Show SMILES CCCC[C@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21-,24-,25-,26+,27+,28-/m1/s1
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n/an/an/an/a 11n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Bos taurus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show 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 |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)


Article DOI: 10.1021/jm8014348
BindingDB Entry DOI: 10.7270/Q2251J6N
More data for this
Ligand-Target Pair