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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'nagai' 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
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084833
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-napht...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)-c1ccc([nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H27NO2/c1-24(2)13-14-25(3,4)20-15-18(9-10-19(20)24)22-12-11-21(26-22)16-5-7-17(8-6-16)23(27)28/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)
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n/an/a 0.450n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 0.5n/an/an/an/an/an/a



Eisai Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA-Hl60 binding to Retinoic acid receptor gamma


Bioorg Med Chem Lett 10: 619-22 (2000)


BindingDB Entry DOI: 10.7270/Q23T9GFV
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 0.620n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor gamma


Bioorg Med Chem Lett 10: 623-5 (2000)


BindingDB Entry DOI: 10.7270/Q2028QSB
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 0.780n/an/an/an/an/an/a



Eisai Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA-Hl60 binding to Retinoic acid receptor alpha


Bioorg Med Chem Lett 10: 619-22 (2000)


BindingDB Entry DOI: 10.7270/Q23T9GFV
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 0.890n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor alpha


Bioorg Med Chem Lett 10: 623-5 (2000)


BindingDB Entry DOI: 10.7270/Q2028QSB
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 0.900n/an/an/an/an/an/a



Eisai Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA-Hl60 binding to Retinoic acid receptor beta


Bioorg Med Chem Lett 10: 619-22 (2000)


BindingDB Entry DOI: 10.7270/Q23T9GFV
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 0.940n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor beta


Bioorg Med Chem Lett 10: 623-5 (2000)


BindingDB Entry DOI: 10.7270/Q2028QSB
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032547
PNG
(CHEMBL3354181)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H27N5O2S/c1-2-27-21(28)20-19(25-22(27)24-16-5-3-4-6-16)17(14-30-20)15-7-8-18(23-13-15)26-9-11-29-12-10-26/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032540
PNG
(CHEMBL3354179)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)-c1cccnc1
Show InChI InChI=1S/C18H20N4OS/c1-2-22-17(23)16-15(21-18(22)20-13-7-3-4-8-13)14(11-24-16)12-6-5-9-19-10-12/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,20,21)
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n/an/a 2n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084832
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(cs1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O2S/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
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n/an/a 2n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084835
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc([nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H25N3O2/c1-22(2)11-12-23(3,4)20-19(22)24-13-18(26-20)17-10-9-16(25-17)14-5-7-15(8-6-14)21(27)28/h5-10,13,25H,11-12H2,1-4H3,(H,27,28)
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n/an/a 2.20n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032543
PNG
(CHEMBL3354180)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C24H30N4O2S/c1-2-28-23(29)22-21(26-24(28)25-19-5-3-4-6-19)20(16-31-22)18-9-7-17(8-10-18)15-27-11-13-30-14-12-27/h7-10,16,19H,2-6,11-15H2,1H3,(H,25,26)
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n/an/a 2.30n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084832
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(cs1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O2S/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
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n/an/a 2.40n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084834
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(co1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
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n/an/a 2.5n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084830
PNG
(4-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1csc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H23N3O2S/c1-21(2)9-10-22(3,4)18-17(21)23-11-15(24-18)16-12-28-19(25-16)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10H2,1-4H3,(H,26,27)
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n/an/a 3.60n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032600
PNG
(CHEMBL3354171)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)C#Cc1cccnc1
Show InChI InChI=1S/C20H20N4OS/c1-2-24-19(25)18-17(23-20(24)22-16-7-3-4-8-16)15(13-26-18)10-9-14-6-5-11-21-12-14/h5-6,11-13,16H,2-4,7-8H2,1H3,(H,22,23)
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n/an/a 4.20n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084832
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(cs1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O2S/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
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n/an/a 4.5n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084831
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc(o1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)20-19(22)24-13-16(25-20)18-10-9-17(28-18)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
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n/an/a 4.60n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032529
PNG
(CHEMBL3354178)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)-c1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C21H23N3O3S/c1-3-24-19(25)18-17(23-21(24)22-15-6-4-5-7-15)16(12-28-18)13-8-10-14(11-9-13)20(26)27-2/h8-12,15H,3-7H2,1-2H3,(H,22,23)
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n/an/a 4.90n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032471
PNG
(CHEMBL3354177)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)-c1cccc(c1)C(=O)OC
Show InChI InChI=1S/C21H23N3O3S/c1-3-24-19(25)18-17(23-21(24)22-15-9-4-5-10-15)16(12-28-18)13-7-6-8-14(11-13)20(26)27-2/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032607
PNG
(CHEMBL3354175)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)-c1ccccc1
Show InChI InChI=1S/C19H21N3OS/c1-2-22-18(23)17-16(21-19(22)20-14-10-6-7-11-14)15(12-24-17)13-8-4-3-5-9-13/h3-5,8-9,12,14H,2,6-7,10-11H2,1H3,(H,20,21)
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n/an/a 5.60n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032602
PNG
(CHEMBL3354173)
Show SMILES CCn1c(NC2CCCC2)nc2c(CCc3cccnc3)csc2c1=O
Show InChI InChI=1S/C20H24N4OS/c1-2-24-19(25)18-17(23-20(24)22-16-7-3-4-8-16)15(13-26-18)10-9-14-6-5-11-21-12-14/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,22,23)
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n/an/a 7.30n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032550
PNG
(CHEMBL3354182)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)N1CCN(CC1=O)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H31N5O4S/c1-5-26-19(29)18-17(24-20(26)23-14-8-6-7-9-14)15(13-32-18)27-11-10-25(12-16(27)28)21(30)31-22(2,3)4/h13-14H,5-12H2,1-4H3,(H,23,24)
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n/an/a 12n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084829
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc(s1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O2S/c1-22(2)11-12-23(3,4)20-19(22)24-13-16(25-20)18-10-9-17(28-18)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
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n/an/a 17n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032601
PNG
(CHEMBL3354172)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)C#CCN1CCOCC1
Show InChI InChI=1S/C20H26N4O2S/c1-2-24-19(25)18-17(22-20(24)21-16-7-3-4-8-16)15(14-27-18)6-5-9-23-10-12-26-13-11-23/h14,16H,2-4,7-13H2,1H3,(H,21,22)
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n/an/a 19n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084834
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(co1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
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n/an/a 19n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084830
PNG
(4-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1csc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H23N3O2S/c1-21(2)9-10-22(3,4)18-17(21)23-11-15(24-18)16-12-28-19(25-16)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10H2,1-4H3,(H,26,27)
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n/an/a 21n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084833
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-napht...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)-c1ccc([nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H27NO2/c1-24(2)13-14-25(3,4)20-15-18(9-10-19(20)24)22-12-11-21(26-22)16-5-7-17(8-6-16)23(27)28/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)
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n/an/a 21n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor gamma


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084834
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(co1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
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n/an/a 27n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032590
PNG
(CHEMBL3354168)
Show SMILES CCn1c(NC2CCCC2)nc2c(C=C)csc2c1=O
Show InChI InChI=1S/C15H19N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h3,9,11H,1,4-8H2,2H3,(H,16,17)
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n/an/a 30n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50099474
PNG
(4-[5-(8-Isopropyl-4-phenyl-quinolin-2-yl)-1H-pyrro...)
Show SMILES CC(C)c1cccc2c(cc(nc12)-c1ccc([nH]1)-c1ccc(cc1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33)
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n/an/a 31n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor alpha transactivation by ATRA (50 nM)


Bioorg Med Chem Lett 11: 1215-8 (2001)


BindingDB Entry DOI: 10.7270/Q26M3643
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084831
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc(o1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)20-19(22)24-13-16(25-20)18-10-9-17(28-18)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
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n/an/a 32n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084829
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc(s1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O2S/c1-22(2)11-12-23(3,4)20-19(22)24-13-16(25-20)18-10-9-17(28-18)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
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n/an/a 36n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032605
PNG
(CHEMBL3354174)
Show SMILES CCn1c(NC2CCCC2)nc2c(CCCN3CCOCC3)csc2c1=O
Show InChI InChI=1S/C20H30N4O2S/c1-2-24-19(25)18-17(22-20(24)21-16-7-3-4-8-16)15(14-27-18)6-5-9-23-10-12-26-13-11-23/h14,16H,2-13H2,1H3,(H,21,22)
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n/an/a 39n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084831
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc(o1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)20-19(22)24-13-16(25-20)18-10-9-17(28-18)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
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n/an/a 39n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084836
PNG
(4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxa...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H23N3O3/c1-19(2)9-10-20(3,4)16-15(19)21-11-14(23-16)17(24)22-13-7-5-12(6-8-13)18(25)26/h5-8,11H,9-10H2,1-4H3,(H,22,24)(H,25,26)
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n/an/a 40n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha).


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 41n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032588
PNG
(CHEMBL3354167)
Show SMILES CCc1csc2c1nc(NC1CCCC1)n(CC)c2=O
Show InChI InChI=1S/C15H21N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h9,11H,3-8H2,1-2H3,(H,16,17)
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n/an/a 42n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032592
PNG
(CHEMBL3354169)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)C#C
Show InChI InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)
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n/an/a 45n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032593
PNG
(CHEMBL3354170)
Show SMILES CCn1c(NC2CCCC2)nc2c(csc2c1=O)C#N
Show InChI InChI=1S/C14H16N4OS/c1-2-18-13(19)12-11(9(7-15)8-20-12)17-14(18)16-10-5-3-4-6-10/h8,10H,2-6H2,1H3,(H,16,17)
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n/an/a 67n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 78n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084830
PNG
(4-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1csc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H23N3O2S/c1-21(2)9-10-22(3,4)18-17(21)23-11-15(24-18)16-12-28-19(25-16)13-5-7-14(8-6-13)20(26)27/h5-8,11-12H,9-10H2,1-4H3,(H,26,27)
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n/an/a 83n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032587
PNG
(CHEMBL3354166)
Show SMILES CCn1c(NC2CCCC2)nc2c(C)csc2c1=O
Show InChI InChI=1S/C14H19N3OS/c1-3-17-13(18)12-11(9(2)8-19-12)16-14(17)15-10-6-4-5-7-10/h8,10H,3-7H2,1-2H3,(H,15,16)
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n/an/a 98n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084833
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-napht...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)-c1ccc([nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H27NO2/c1-24(2)13-14-25(3,4)20-15-18(9-10-19(20)24)22-12-11-21(26-22)16-5-7-17(8-6-16)23(27)28/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)
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n/an/a 100n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50084829
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc(s1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O2S/c1-22(2)11-12-23(3,4)20-19(22)24-13-16(25-20)18-10-9-17(28-18)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
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n/an/a 130n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084836
PNG
(4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxa...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H23N3O3/c1-19(2)9-10-20(3,4)16-15(19)21-11-14(23-16)17(24)22-13-7-5-12(6-8-13)18(25)26/h5-8,11H,9-10H2,1-4H3,(H,22,24)(H,25,26)
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n/an/a 140n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084837
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1cc(c[nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H25N3O2/c1-22(2)9-10-23(3,4)20-19(22)25-13-18(26-20)17-11-16(12-24-17)14-5-7-15(8-6-14)21(27)28/h5-8,11-13,24H,9-10H2,1-4H3,(H,27,28)
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n/an/a 150n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032569
PNG
(CHEMBL3354160)
Show SMILES CCn1c(NC2CCCC2)nc2ccsc2c1=O
Show InChI InChI=1S/C13H17N3OS/c1-2-16-12(17)11-10(7-8-18-11)15-13(16)14-9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,14,15)
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n/an/a 150n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50032609
PNG
(CHEMBL3354155)
Show SMILES CC(C)N1CCN(CC1)c1ccc(cc1)-c1cc2nc(NCC=C)n(C)c(=O)c2s1
Show InChI InChI=1S/C23H29N5OS/c1-5-10-24-23-25-19-15-20(30-21(19)22(29)26(23)4)17-6-8-18(9-7-17)28-13-11-27(12-14-28)16(2)3/h5-9,15-16H,1,10-14H2,2-4H3,(H,24,25)
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n/an/a 160n/an/an/an/an/an/a



Kyoto 607-8042

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


J Med Chem 57: 9844-54 (2014)


Article DOI: 10.1021/jm5008215
BindingDB Entry DOI: 10.7270/Q228096D
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50084835
PNG
(4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quino...)
Show SMILES CC1(C)CCC(C)(C)c2nc(cnc12)-c1ccc([nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H25N3O2/c1-22(2)11-12-23(3,4)20-19(22)24-13-18(26-20)17-10-9-16(25-17)14-5-7-15(8-6-14)21(27)28/h5-10,13,25H,11-12H2,1-4H3,(H,27,28)
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n/an/a 230n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor beta (RAR beta)


J Med Chem 43: 409-19 (2000)


BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
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