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Compile Data Set for Download or QSAR

Found 825 hits with Last Name = 'makishima' and Initial = 'm'   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM50253371
PNG
(CHEMBL522172 | N4-Isobutyl-6-(2-naphthalen-1-yl-et...)
Show SMILES CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1
Show InChI InChI=1S/C31H32N4/c1-22(2)20-32-30-19-27(18-17-25-13-7-11-23-9-3-5-15-28(23)25)34-31(35-30)33-21-26-14-8-12-24-10-4-6-16-29(24)26/h3-16,19,22H,17-18,20-21H2,1-2H3,(H2,32,33,34,35)
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1.50E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of AR


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50313149
PNG
(6-(2-benzylpyridin-4-yl)-3-hydroxy-5-isobutyl-1-(n...)
Show SMILES CC(C)Cc1cc(O)c(=O)n(Cc2ccc3ccccc3c2)c1-c1ccnc(Cc2ccccc2)c1
Show InChI InChI=1S/C32H30N2O2/c1-22(2)16-28-20-30(35)32(36)34(21-24-12-13-25-10-6-7-11-26(25)17-24)31(28)27-14-15-33-29(19-27)18-23-8-4-3-5-9-23/h3-15,17,19-20,22,35H,16,18,21H2,1-2H3
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4.20E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of ER


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50313148
PNG
(CHEMBL1087884 | N2,N4,6-triisobutylpyrimidine-2,4-...)
Show SMILES CC(C)CNc1cc(CC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C16H30N4/c1-11(2)7-14-8-15(17-9-12(3)4)20-16(19-14)18-10-13(5)6/h8,11-13H,7,9-10H2,1-6H3,(H2,17,18,19,20)
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2.90E+4n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of ER


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50135039
PNG
(CHEMBL3745849)
Show SMILES [H][C@@]12[#6]-[#6]-[#6@H](C#CC#C[#6@@H](-[#8])C34[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6](-[#6]-5)-[#6]3)-[#6]4)[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:18:13:20:17.19.16,18:17:20:12.13.14,THB:16:15:12:18.17.19,16:17:12:20.14.15|
Show InChI InChI=1/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24?,25?,26?,28-,29-,30+,31+,32+,33+,34?/s2
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n/an/a 0.0900n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with NCoR assessed as decrease in NCoR recruitment by two-hybrid ass...


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
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 0.100n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with NCoR assessed as decrease in NCoR recruitment by two-hybrid ass...


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
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 0.350n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50015318
PNG
(CHEMBL3263871)
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]C#C[#6@@H](-[#8])C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2 |r,THB:35:34:31:37.36.38,35:36:33.34.39:31,38:36:33:39.30.31,38:30:33:37.35.36|
Show InChI InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25?,26?,27?,29-,30+,31-,32-,33-,34-,35?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21


J Med Chem 57: 4073-87 (2014)


Article DOI: 10.1021/jm401989c
BindingDB Entry DOI: 10.7270/Q2ZS2Z2G
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50292705
PNG
((25R)-25-Adamantyl-1alpha,25-dihydroxy-2-methylene...)
Show SMILES [#6]-[#6@@H](\[#6]=[#6]\[#6]-[#6@@H](-[#8])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:10:11:9.8.14:15,THB:12:11:8:14.13.15,12:13:10.11.16:8,10:9:11.16.12:15|
Show InChI InChI=1S/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25?,26?,27?,29+,30-,31+,32+,33+,34+,35?/m0/s1
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n/an/a 3n/an/an/an/an/an/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50437049
PNG
(CHEMBL2403355)
Show SMILES CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
Show InChI InChI=1S/C19H24O2/c1-5-19(6-2,15-7-9-17(20)13(3)11-15)16-8-10-18(21)14(4)12-16/h7-12,20-21H,5-6H2,1-4H3
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n/an/a 3.5n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50437046
PNG
(CHEMBL2403356)
Show SMILES CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
Show InChI InChI=1S/C21H28O2/c1-5-11-21(12-6-2,17-7-9-19(22)15(3)13-17)18-8-10-20(23)16(4)14-18/h7-10,13-14,22-23H,5-6,11-12H2,1-4H3
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n/an/a 4.90n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50135039
PNG
(CHEMBL3745849)
Show SMILES [H][C@@]12[#6]-[#6]-[#6@H](C#CC#C[#6@@H](-[#8])C34[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6](-[#6]-5)-[#6]3)-[#6]4)[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:18:13:20:17.19.16,18:17:20:12.13.14,THB:16:15:12:18.17.19,16:17:12:20.14.15|
Show InChI InChI=1/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24?,25?,26?,28-,29-,30+,31+,32+,33+,34?/s2
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n/an/a 5n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50311792
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
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n/an/a 10n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at PPARgamma cotransfected with GAL4-PPAR fusion protein assessed as inhibition of TIPP703-induced response by luciferase reporte...


Bioorg Med Chem Lett 19: 6595-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.021
BindingDB Entry DOI: 10.7270/Q2736R23
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50311792
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
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n/an/a 10n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha cotransfected with GAL4-PPAR fusion protein assessed as inhibition of TIPP703-induced response by luciferase reporte...


Bioorg Med Chem Lett 19: 6595-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.021
BindingDB Entry DOI: 10.7270/Q2736R23
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311792
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
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n/an/a 10n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at PPARdelta cotransfected with GAL4-PPAR fusion protein assessed as inhibition of GW501516-induced response by luciferase report...


Bioorg Med Chem Lett 19: 6595-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.021
BindingDB Entry DOI: 10.7270/Q2736R23
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50189627
PNG
(CHEMBL212460 | N-{3-[4-(4-isopropoxyphenoxy)phenyl...)
Show SMILES CC(C)Oc1ccc(Oc2ccc(cc2)C#CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C21H23NO3/c1-15(2)24-19-11-13-21(14-12-19)25-20-9-7-18(8-10-20)6-5-16(3)22-17(4)23/h7-16H,1-4H3,(H,22,23)
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n/an/a 11n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50015316
PNG
(CHEMBL3263873)
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]C#C[#6@@H](-[#8])-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2 |r,THB:36:35:32:38.37.39,36:37:34.35.40:32,39:37:34:40.31.32,39:31:34:38.36.37,30:31:34:38.36.37|
Show InChI InChI=1S/C36H52O3/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/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26?,27?,28?,30-,31-,32+,33-,34-,35-,36?/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21


J Med Chem 57: 4073-87 (2014)


Article DOI: 10.1021/jm401989c
BindingDB Entry DOI: 10.7270/Q2ZS2Z2G
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50015315
PNG
(CHEMBL3263870)
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]C#C[#6@H](-[#8])C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2 |r,THB:35:34:31:37.36.38,35:36:33.34.39:31,38:36:33:39.30.31,38:30:33:37.35.36|
Show InChI InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25?,26?,27?,29-,30+,31-,32-,33+,34-,35?/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21


J Med Chem 57: 4073-87 (2014)


Article DOI: 10.1021/jm401989c
BindingDB Entry DOI: 10.7270/Q2ZS2Z2G
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50015317
PNG
(CHEMBL3263872)
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]C#C[#6@H](-[#8])-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2 |r,THB:36:35:32:38.37.39,36:37:34.35.40:32,39:37:34:40.31.32,39:31:34:38.36.37,30:31:34:38.36.37|
Show InChI InChI=1S/C36H52O3/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/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26?,27?,28?,30+,31-,32+,33-,34-,35-,36?/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21


J Med Chem 57: 4073-87 (2014)


Article DOI: 10.1021/jm401989c
BindingDB Entry DOI: 10.7270/Q2ZS2Z2G
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50135031
PNG
(CHEMBL3747243)
Show SMILES [H][C@@]12[#6]-[#6]-[#6@H](C#CC#C[#6@H](-[#8])C34[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6](-[#6]-5)-[#6]3)-[#6]4)[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:18:13:20:17.19.16,18:17:20:12.13.14,THB:16:15:12:18.17.19,16:17:12:20.14.15|
Show InChI InChI=1/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24?,25?,26?,28-,29-,30+,31+,32-,33+,34?/s2
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n/an/a 13n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50001015
PNG
(CHEMBL2403357)
Show SMILES CCCCC(CCCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
Show InChI InChI=1S/C23H32O2/c1-5-7-13-23(14-8-6-2,19-9-11-21(24)17(3)15-19)20-10-12-22(25)18(4)16-20/h9-12,15-16,24-25H,5-8,13-14H2,1-4H3
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n/an/a 14n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50198340
PNG
(CHEMBL3965346)
Show SMILES C[C@H](NC(C)=O)c1nc(no1)-c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 |r|
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n/an/a 16n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50001003
PNG
(CHEMBL3235686)
Show SMILES CCC[Si](CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
Show InChI InChI=1S/C20H28O2Si/c1-5-11-23(12-6-2,17-7-9-19(21)15(3)13-17)18-8-10-20(22)16(4)14-18/h7-10,13-14,21-22H,5-6,11-12H2,1-4H3
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n/an/a 26n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50437050
PNG
(CHEMBL2403349)
Show SMILES CC[Si](CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
Show InChI InChI=1S/C18H24O2Si/c1-5-21(6-2,15-7-9-17(19)13(3)11-15)16-8-10-18(20)14(4)12-16/h7-12,19-20H,5-6H2,1-4H3
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n/an/a 30n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50292704
PNG
((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
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n/an/a 30n/an/an/an/an/an/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
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50135095
PNG
(CHEMBL3747761)
Show SMILES [H][C@@]12[#6]-[#6]-[#6@H](C#CC#C[#6@@H](-[#8])-[#6]C34[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6](-[#6]-5)-[#6]3)-[#6]4)[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:19:14:21:18.20.17,19:18:21:13.14.15,THB:17:16:13:19.18.20,17:18:13:21.15.16|
Show InChI InChI=1/C35H46O3/c1-23-32(37)17-24(18-33(23)38)9-10-28-6-5-13-34(2)29(11-12-31(28)34)7-3-4-8-30(36)22-35-19-25-14-26(20-35)16-27(15-25)21-35/h9-10,25-27,29-33,36-38H,1,5-6,11-22H2,2H3/b28-10+/t25?,26?,27?,29-,30+,31-,32+,33+,34+,35?/s2
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n/an/a 35n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50135094
PNG
(CHEMBL3745746)
Show SMILES [H][C@@]12[#6]-[#6]-[#6@H](C#CC#C[#6@H](-[#8])-[#6]C34[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6](-[#6]-5)-[#6]3)-[#6]4)[C@@]1([#6])[#6]-[#6]-[#6]\[#6]2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:19:14:21:18.20.17,19:18:21:13.14.15,THB:17:16:13:19.18.20,17:18:13:21.15.16|
Show InChI InChI=1/C35H46O3/c1-23-32(37)17-24(18-33(23)38)9-10-28-6-5-13-34(2)29(11-12-31(28)34)7-3-4-8-30(36)22-35-19-25-14-26(20-35)16-27(15-25)21-35/h9-10,25-27,29-33,36-38H,1,5-6,11-22H2,2H3/b28-10+/t25?,26?,27?,29-,30-,31-,32+,33+,34+,35?/s2
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n/an/a 35n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain


J Med Chem 58: 9510-21 (2015)


BindingDB Entry DOI: 10.7270/Q22V2HZC
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50218464
PNG
((Z)-4-(5,7,7,10,10-pentamethyl-2-nitro-7,8,9,10-te...)
Show SMILES CN1c2ccc(cc2N=C(c2ccc(cc2)C(O)=O)c2cc3c(cc12)C(C)(C)CCC3(C)C)[N+]([O-])=O |t:9|
Show InChI InChI=1S/C29H29N3O4/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)30-23-14-19(32(35)36)10-11-24(23)31(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34)
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n/an/a 44n/an/an/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at RXRbeta (unknown origin) expressed in african green monkey COS1 cells assessed as inhibition of LGD1069-induced agonist activi...


Bioorg Med Chem Lett 19: 1001-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.086
BindingDB Entry DOI: 10.7270/Q2TH8MJW
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50198328
PNG
(CHEMBL3911590)
Show SMILES CC(NC(C)=O)c1nc(no1)-c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
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n/an/a 48n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50182484
PNG
((1R,3R)-5-{2-[1-((1R,5S)-5-adamantan-1-yl-5-hydrox...)
Show SMILES [#6]-[#6@H](\[#6]=[#6]\[#6]-[#6@H](-[#8])C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6]1-[#6]-[#6]-[#6]2\[#6](-[#6]-[#6]-[#6]C12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |TLB:10:11:9.14.8:15,THB:12:11:8:14.13.15,12:13:10.11.16:8,10:9:11.12.16:15|
Show InChI InChI=1S/C34H52O3/c1-22(5-3-7-32(37)34-19-24-13-25(20-34)15-26(14-24)21-34)30-10-11-31-27(6-4-12-33(30,31)2)9-8-23-16-28(35)18-29(36)17-23/h3,5,8-9,22,24-26,28-32,35-37H,4,6-7,10-21H2,1-2H3/b5-3+,27-9+/t22-,24?,25?,26?,28-,29-,30?,31?,32+,33?,34?/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Antagonistic activity against human VDR in presence of 1,25(OH)2D3


J Med Chem 49: 1313-24 (2006)


Article DOI: 10.1021/jm050795q
BindingDB Entry DOI: 10.7270/Q23X867H
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311791
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H23F4NO4/c1-2-3-12-35-23-11-8-18(16-4-6-17(7-5-16)25(33)34)13-19(23)15-31-24(32)21-10-9-20(14-22(21)27)26(28,29)30/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)(H,33,34)
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n/an/a 68n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at PPARdelta cotransfected with GAL4-PPAR fusion protein assessed as inhibition of GW501516-induced response by luciferase report...


Bioorg Med Chem Lett 19: 6595-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.021
BindingDB Entry DOI: 10.7270/Q2736R23
More data for this
Ligand-Target Pair
Androgen Receptor


(Mus musculus)
BDBM50430750
PNG
(CHEMBL2334345)
Show SMILES CC[Si](CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 |r|
Show InChI InChI=1S/C27H42O5Si/c1-8-33(9-2,22-10-12-24(19(3)14-22)31-17-21(29)16-28)23-11-13-25(20(4)15-23)32-18-26(30)27(5,6)7/h10-15,21,26,28-30H,8-9,16-18H2,1-7H3/t21-,26-/m1/s1
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n/an/a 72n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell growth after 3 day...


Bioorg Med Chem 21: 1643-51 (2013)


Article DOI: 10.1016/j.bmc.2013.01.060
BindingDB Entry DOI: 10.7270/Q2028SXZ
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251774
PNG
(4-(4,4-Diethyl-3,4-dihydro-1,3-dioxoisoquinolin-2(...)
Show SMILES CCC1(CC)C(=O)N(C(=O)c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H18N2O2/c1-3-20(4-2)17-8-6-5-7-16(17)18(23)22(19(20)24)15-11-9-14(13-21)10-12-15/h5-12H,3-4H2,1-2H3
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n/an/a 74n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251774
PNG
(4-(4,4-Diethyl-3,4-dihydro-1,3-dioxoisoquinolin-2(...)
Show SMILES CCC1(CC)C(=O)N(C(=O)c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H18N2O2/c1-3-20(4-2)17-8-6-5-7-16(17)18(23)22(19(20)24)15-11-9-14(13-21)10-12-15/h5-12H,3-4H2,1-2H3
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n/an/a 78n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by repor...


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50001005
PNG
(CHEMBL3235682)
Show SMILES NS(=O)(=O)Oc1ccc(Sc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C12H12N2O6S3/c13-22(15,16)19-9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)20-23(14,17)18/h1-8H,(H2,13,15,16)(H2,14,17,18)
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n/an/a 88n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells assessed as conversion of [3H]E1S to [3H]E1 and [3H]E2 after 5 hrs by liquid scintillation counti...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50375808
PNG
(CHEMBL409470)
Show SMILES [#6]-[#6@@H](-[#6]-[#6@H]-1-[#6]-[#6](=[#6])-[#6](=O)-[#8]-1)-[#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
Show InChI InChI=1S/C27H38O4/c1-16(12-21-13-17(2)26(30)31-21)22-9-10-23-20(6-5-11-27(22,23)4)8-7-19-14-24(28)18(3)25(29)15-19/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b20-8+/t16-,21-,22+,23-,24+,25+,27+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Antagonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase ...


Bioorg Med Chem 16: 457-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.017
BindingDB Entry DOI: 10.7270/Q2VD70BN
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50198332
PNG
(CHEMBL3901560)
Show SMILES CC(C)Oc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
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n/an/a 100n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251799
PNG
(4-(4,4-Diallyl-3,4-dihydro-1,3-dioxoisoquinolin-2(...)
Show SMILES C=CCC1(CC=C)C(=O)N(C(=O)c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H18N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h3-12H,1-2,13-14H2
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n/an/a 110n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Androgen Receptor


(Mus musculus)
BDBM50430749
PNG
(CHEMBL2334724)
Show SMILES CC[Si](CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 |r|
Show InChI InChI=1S/C27H40O5Si/c1-8-33(9-2,22-10-12-24(19(3)14-22)31-17-21(29)16-28)23-11-13-25(20(4)15-23)32-18-26(30)27(5,6)7/h10-15,21,28-29H,8-9,16-18H2,1-7H3/t21-/m1/s1
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n/an/a 113n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell growth after 3 day...


Bioorg Med Chem 21: 1643-51 (2013)


Article DOI: 10.1016/j.bmc.2013.01.060
BindingDB Entry DOI: 10.7270/Q2028SXZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50001001
PNG
(CHEMBL3235685)
Show SMILES CC[Si](CC)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C16H20O2Si/c1-3-19(4-2,15-9-5-13(17)6-10-15)16-11-7-14(18)8-12-16/h5-12,17-18H,3-4H2,1-2H3
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n/an/a 115n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50001002
PNG
(3,3-Bis(4-Hydroxyphenyl)Pentane | CHEBI:79719 | CH...)
Show SMILES CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3
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n/an/a 118n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase re...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251798
PNG
(4-(3,4-Dihydro-1,3-dioxo-4,4-dipropylisoquinolin-2...)
Show SMILES CCCC1(CCC)C(=O)N(C(=O)c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h5-12H,3-4,13-14H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251798
PNG
(4-(3,4-Dihydro-1,3-dioxo-4,4-dipropylisoquinolin-2...)
Show SMILES CCCC1(CCC)C(=O)N(C(=O)c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h5-12H,3-4,13-14H2,1-2H3
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n/an/a 140n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by repor...


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251799
PNG
(4-(4,4-Diallyl-3,4-dihydro-1,3-dioxoisoquinolin-2(...)
Show SMILES C=CCC1(CC=C)C(=O)N(C(=O)c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H18N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h3-12H,1-2,13-14H2
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n/an/a 150n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by repor...


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50001014
PNG
(CHEMBL3235689)
Show SMILES CC[Si](CC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C18H26N2O6S2Si/c1-5-29(6-2,15-7-9-17(13(3)11-15)25-27(19,21)22)16-8-10-18(14(4)12-16)26-28(20,23)24/h7-12H,5-6H2,1-4H3,(H2,19,21,22)(H2,20,23,24)
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n/an/a 170n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells assessed as conversion of [3H]E1S to [3H]E1 and [3H]E2 after 5 hrs by liquid scintillation counti...


Bioorg Med Chem 22: 2244-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.025
BindingDB Entry DOI: 10.7270/Q2H996QP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313152
PNG
((3R,5S)-5-((R)-2-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)...)
Show SMILES C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc1ccccc1)[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/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12+,27-13-/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activa...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50198337
PNG
(CHEMBL3905544)
Show SMILES C[C@H](NC(C)=O)c1nc(no1)-c1ccc(Oc2ccccc2)cc1 |r|
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n/an/a 220n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251769
PNG
(2-(4-Chlorophenyl)-4,4-diethylisoquinoline-1,3(2H,...)
Show SMILES CCC1(CC)C(=O)N(C(=O)c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClNO2/c1-3-19(4-2)16-8-6-5-7-15(16)17(22)21(18(19)23)14-11-9-13(20)10-12-14/h5-12H,3-4H2,1-2H3
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n/an/a 250n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50198339
PNG
(CHEMBL3892532)
Show SMILES CCCCCCOc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
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n/an/a 260n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50251769
PNG
(2-(4-Chlorophenyl)-4,4-diethylisoquinoline-1,3(2H,...)
Show SMILES CCC1(CC)C(=O)N(C(=O)c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClNO2/c1-3-19(4-2)16-8-6-5-7-15(16)17(22)21(18(19)23)14-11-9-13(20)10-12-14/h5-12H,3-4H2,1-2H3
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n/an/a 280n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by repor...


Bioorg Med Chem 16: 7046-54 (2008)


Article DOI: 10.1016/j.bmc.2008.05.016
BindingDB Entry DOI: 10.7270/Q2VX0G9H
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50198329
PNG
(CHEMBL3981588)
Show SMILES CC(NC(C)=O)c1nc(no1)-c1ccc(Oc2ccccc2)cc1
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n/an/a 290n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
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