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PubMed code 28089347

Compile data set for download or QSAR
Found 6 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50241107
PNG
(1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazo...)
Show SMILES Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
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n/an/an/a 8.80E+3n/an/an/an/an/a



Xiamen University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1055-1061 (2017)


BindingDB Entry DOI: 10.7270/Q2348NMW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50232945
PNG
(CHEMBL4099830)
Show SMILES Fc1ccc(cc1)-c1c(\C=C\C2CC=CC(=O)O2)c(nc2ccccc12)C1CC1 |c:14|
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n/an/an/a 1.38E+5n/an/an/an/an/a



Xiamen University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1055-1061 (2017)


BindingDB Entry DOI: 10.7270/Q2348NMW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50371229
PNG
(Livalo | PITAVASTATIN CALCIUM | cid_24848419)
Show SMILES O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O
Show InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1
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n/an/an/a 1.33E+4n/an/an/an/an/a



Xiamen University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1055-1061 (2017)


BindingDB Entry DOI: 10.7270/Q2348NMW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/an/a 1.50E+4n/an/an/an/an/a



Xiamen University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1055-1061 (2017)


BindingDB Entry DOI: 10.7270/Q2348NMW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM86704
PNG
(CAS_93957-54-1 | Fluvastatin | cid_446155)
Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
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n/an/an/a 1.10E+4n/an/an/an/an/a



Xiamen University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1055-1061 (2017)


BindingDB Entry DOI: 10.7270/Q2348NMW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50232946
PNG
(CHEMBL4061160)
Show SMILES OC(=O)\C=C\C=C\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1
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n/an/an/a 5.12E+3n/an/an/an/an/a



Xiamen University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1055-1061 (2017)


BindingDB Entry DOI: 10.7270/Q2348NMW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%