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PubMed code 24457093

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50447840
PNG
(BMS-204493 | CHEMBL472172)
Show SMILES CC1(C)CC=C(C#Cc2ccccc2)c2cc(\C=C\c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
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n/an/a 114n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inverse agonist activity at RARalpha (unknown origin)


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50447837
PNG
(CHEMBL3114297)
Show SMILES Cc1cc(O)c(cc1-c1ncc(s1)-c1ccc(cc1)C(O)=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C27H27NO3S/c1-15-6-23(29)22(27-11-16-7-17(12-27)9-18(8-16)13-27)10-21(15)25-28-14-24(32-25)19-2-4-20(5-3-19)26(30)31/h2-6,10,14,16-18,29H,7-9,11-13H2,1H3,(H,30,31)
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n/an/a 1.28E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activi...


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50447838
PNG
(CHEMBL3114296)
Show SMILES OC(=O)c1ccc(cc1)-c1cnc(s1)-c1ccc(O)c(c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C26H25NO3S/c28-22-6-5-20(10-21(22)26-11-15-7-16(12-26)9-17(8-15)13-26)24-27-14-23(31-24)18-1-3-19(4-2-18)25(29)30/h1-6,10,14-17,28H,7-9,11-13H2,(H,29,30)
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n/an/a 2.65E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activi...


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50447838
PNG
(CHEMBL3114296)
Show SMILES OC(=O)c1ccc(cc1)-c1cnc(s1)-c1ccc(O)c(c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C26H25NO3S/c28-22-6-5-20(10-21(22)26-11-15-7-16(12-26)9-17(8-15)13-26)24-27-14-23(31-24)18-1-3-19(4-2-18)25(29)30/h1-6,10,14-17,28H,7-9,11-13H2,(H,29,30)
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n/an/a 3.37E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50447835
PNG
(CHEMBL3114299)
Show SMILES COCCOCOc1cc(C)c(cc1C12CC3CC(CC(C3)C1)C2)-c1ncc(s1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H35NO5S/c1-19-9-27(37-18-36-8-7-35-2)26(31-14-20-10-21(15-31)12-22(11-20)16-31)13-25(19)29-32-17-28(38-29)23-3-5-24(6-4-23)30(33)34/h3-6,9,13,17,20-22H,7-8,10-12,14-16,18H2,1-2H3,(H,33,34)
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n/an/a 4.43E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50244760
PNG
((E)-4-{3-[3-Adamantan-1-yl-4-(2-methoxy-ethoxymeth...)
Show SMILES COCCOCOc1ccc(cc1C12CC3CC(CC(C3)C1)C2)C(=O)\C=C\c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-9-7-25(27(31)8-4-20-2-5-24(6-3-20)29(32)33)15-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,32,33)/b8-4+
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n/an/a 4.47E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activi...


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50447839
PNG
(CHEMBL565088)
Show SMILES Cc1cc(O)c(cc1-c1ccc2cc(ccc2c1Cl)C(O)=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C28H27ClO3/c1-15-6-25(30)24(28-12-16-7-17(13-28)9-18(8-16)14-28)11-23(15)22-5-2-19-10-20(27(31)32)3-4-21(19)26(22)29/h2-6,10-11,16-18,30H,7-9,12-14H2,1H3,(H,31,32)
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n/an/a 4.75E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50447837
PNG
(CHEMBL3114297)
Show SMILES Cc1cc(O)c(cc1-c1ncc(s1)-c1ccc(cc1)C(O)=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C27H27NO3S/c1-15-6-23(29)22(27-11-16-7-17(12-27)9-18(8-16)13-27)10-21(15)25-28-14-24(32-25)19-2-4-20(5-3-19)26(30)31/h2-6,10,14,16-18,29H,7-9,11-13H2,1H3,(H,30,31)
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n/an/a 4.78E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50447836
PNG
(CHEMBL3114298)
Show SMILES COCCOCOc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ncc(s1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H33NO5S/c1-34-8-9-35-18-36-26-7-6-24(13-25(26)30-14-19-10-20(15-30)12-21(11-19)16-30)28-31-17-27(37-28)22-2-4-23(5-3-22)29(32)33/h2-7,13,17,19-21H,8-12,14-16,18H2,1H3,(H,32,33)
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n/an/a 5.16E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50293412
PNG
(6-[5-(Adamant-1-yl)-4-[(2-methoxyethoxy)methoxy]-2...)
Show SMILES COCCOCOc1cc(C)c(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1Cl)C(O)=O
Show InChI InChI=1S/C32H35ClO5/c1-19-9-29(38-18-37-8-7-36-2)28(32-15-20-10-21(16-32)12-22(11-20)17-32)14-27(19)26-6-3-23-13-24(31(34)35)4-5-25(23)30(26)33/h3-6,9,13-14,20-22H,7-8,10-12,15-18H2,1-2H3,(H,34,35)
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n/an/a 7.06E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50447834
PNG
(CHEMBL3114304)
Show SMILES COc1nc(cnc1-c1ccc(O)c(c1)C12CC3CC(CC(C3)C1)C2)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H28N2O4/c1-34-26-25(29-15-23(30-26)19-2-4-20(5-3-19)27(32)33)21-6-7-24(31)22(11-21)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,15-18,31H,8-10,12-14H2,1H3,(H,32,33)
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n/an/a 7.81E+3n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50244760
PNG
((E)-4-{3-[3-Adamantan-1-yl-4-(2-methoxy-ethoxymeth...)
Show SMILES COCCOCOc1ccc(cc1C12CC3CC(CC(C3)C1)C2)C(=O)\C=C\c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-9-7-25(27(31)8-4-20-2-5-24(6-3-20)29(32)33)15-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,32,33)/b8-4+
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n/an/a 1.18E+4n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay


Bioorg Med Chem 22: 1285-302 (2014)


Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%