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2 similar compounds to monomer 50097823

Compile data set for download or QSAR
Wt: 384.5
BDBM50097821
Wt: 412.5
BDBM50097822

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50097821,50097822   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50097822
PNG
(4-{(E)-4-[2-(4-tert-Butyl-phenyl)-6,6-dimethyl-cyc...)
Show SMILES CC(C)(C)c1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C29H32O2/c1-28(2,3)24-18-16-22(17-19-24)25-10-8-20-29(4,5)26(25)11-7-6-9-21-12-14-23(15-13-21)27(30)31/h7,11-19H,8,10,20H2,1-5H3,(H,30,31)/b11-7+
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n/an/an/a 350n/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity towards retinoic acid receptor alpha was determined using [3H]-ATRA (5 nM) as radioligand


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50097822
PNG
(4-{(E)-4-[2-(4-tert-Butyl-phenyl)-6,6-dimethyl-cyc...)
Show SMILES CC(C)(C)c1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C29H32O2/c1-28(2,3)24-18-16-22(17-19-24)25-10-8-20-29(4,5)26(25)11-7-6-9-21-12-14-23(15-13-21)27(30)31/h7,11-19H,8,10,20H2,1-5H3,(H,30,31)/b11-7+
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n/an/an/a 27n/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity towards retinoic acid receptor beta was determined using [3H]-ATRA (5 nM) as radioligand


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50097822
PNG
(4-{(E)-4-[2-(4-tert-Butyl-phenyl)-6,6-dimethyl-cyc...)
Show SMILES CC(C)(C)c1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C29H32O2/c1-28(2,3)24-18-16-22(17-19-24)25-10-8-20-29(4,5)26(25)11-7-6-9-21-12-14-23(15-13-21)27(30)31/h7,11-19H,8,10,20H2,1-5H3,(H,30,31)/b11-7+
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n/an/a 331n/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor gamma


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50097821
PNG
(4-{(E)-4-[2-(4-Ethyl-phenyl)-6,6-dimethyl-cyclohex...)
Show SMILES CCc1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C27H28O2/c1-4-20-11-15-22(16-12-20)24-9-7-19-27(2,3)25(24)10-6-5-8-21-13-17-23(18-14-21)26(28)29/h6,10-18H,4,7,9,19H2,1-3H3,(H,28,29)/b10-6+
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n/an/an/a 36n/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity towards retinoic acid receptor gamma was determined using [3H]-ATRA (5 nM) as radioligand


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50097821
PNG
(4-{(E)-4-[2-(4-Ethyl-phenyl)-6,6-dimethyl-cyclohex...)
Show SMILES CCc1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C27H28O2/c1-4-20-11-15-22(16-12-20)24-9-7-19-27(2,3)25(24)10-6-5-8-21-13-17-23(18-14-21)26(28)29/h6,10-18H,4,7,9,19H2,1-3H3,(H,28,29)/b10-6+
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n/an/a 220n/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor alpha


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta


(Homo sapiens (Human))
BDBM50097822
PNG
(4-{(E)-4-[2-(4-tert-Butyl-phenyl)-6,6-dimethyl-cyc...)
Show SMILES CC(C)(C)c1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C29H32O2/c1-28(2,3)24-18-16-22(17-19-24)25-10-8-20-29(4,5)26(25)11-7-6-9-21-12-14-23(15-13-21)27(30)31/h7,11-19H,8,10,20H2,1-5H3,(H,30,31)/b11-7+
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n/an/a 25n/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor gamma


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha/Retinoid X receptor alpha


(Homo sapiens (Human))
BDBM50097821
PNG
(4-{(E)-4-[2-(4-Ethyl-phenyl)-6,6-dimethyl-cyclohex...)
Show SMILES CCc1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C27H28O2/c1-4-20-11-15-22(16-12-20)24-9-7-19-27(2,3)25(24)10-6-5-8-21-13-17-23(18-14-21)26(28)29/h6,10-18H,4,7,9,19H2,1-3H3,(H,28,29)/b10-6+
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n/an/an/a 136n/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor beta


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha/Retinoid X receptor alpha


(Homo sapiens (Human))
BDBM50097822
PNG
(4-{(E)-4-[2-(4-tert-Butyl-phenyl)-6,6-dimethyl-cyc...)
Show SMILES CC(C)(C)c1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C29H32O2/c1-28(2,3)24-18-16-22(17-19-24)25-10-8-20-29(4,5)26(25)11-7-6-9-21-12-14-23(15-13-21)27(30)31/h7,11-19H,8,10,20H2,1-5H3,(H,30,31)/b11-7+
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n/an/a 875n/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor alpha


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta


(Homo sapiens (Human))
BDBM50097821
PNG
(4-{(E)-4-[2-(4-Ethyl-phenyl)-6,6-dimethyl-cyclohex...)
Show SMILES CCc1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C27H28O2/c1-4-20-11-15-22(16-12-20)24-9-7-19-27(2,3)25(24)10-6-5-8-21-13-17-23(18-14-21)26(28)29/h6,10-18H,4,7,9,19H2,1-3H3,(H,28,29)/b10-6+
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n/an/an/a 4n/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor gamma


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/gamma


(Homo sapiens (Human))
BDBM50097821
PNG
(4-{(E)-4-[2-(4-Ethyl-phenyl)-6,6-dimethyl-cyclohex...)
Show SMILES CCc1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C27H28O2/c1-4-20-11-15-22(16-12-20)24-9-7-19-27(2,3)25(24)10-6-5-8-21-13-17-23(18-14-21)26(28)29/h6,10-18H,4,7,9,19H2,1-3H3,(H,28,29)/b10-6+
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n/an/a 3n/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor beta


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/gamma


(Homo sapiens (Human))
BDBM50097822
PNG
(4-{(E)-4-[2-(4-tert-Butyl-phenyl)-6,6-dimethyl-cyc...)
Show SMILES CC(C)(C)c1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C29H32O2/c1-28(2,3)24-18-16-22(17-19-24)25-10-8-20-29(4,5)26(25)11-7-6-9-21-12-14-23(15-13-21)27(30)31/h7,11-19H,8,10,20H2,1-5H3,(H,30,31)/b11-7+
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n/an/an/a 5n/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity towards retinoic acid receptor gamma was determined using [3H]-ATRA (5 nM) as radioligand


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50097821
PNG
(4-{(E)-4-[2-(4-Ethyl-phenyl)-6,6-dimethyl-cyclohex...)
Show SMILES CCc1ccc(cc1)C1=C(\C=C\C#Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1
Show InChI InChI=1S/C27H28O2/c1-4-20-11-15-22(16-12-20)24-9-7-19-27(2,3)25(24)10-6-5-8-21-13-17-23(18-14-21)26(28)29/h6,10-18H,4,7,9,19H2,1-3H3,(H,28,29)/b10-6+
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n/an/a 40n/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor beta


Bioorg Med Chem Lett 11: 765-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00058-0
BindingDB Entry DOI: 10.7270/Q2348JN3
More data for this
Ligand-Target Pair