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PubMed code 26981782

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/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535817
PNG
(CHEMBL4546832)
Show SMILES CCCCCC(=O)\N=c1\n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C25H24N2O5/c1-2-3-4-5-22(28)26-25-23-16(6-7-19-24(23)32-14-29-19)10-18-17-12-21-20(30-13-31-21)11-15(17)8-9-27(18)25/h6-7,10-12H,2-5,8-9,13-14H2,1H3/b26-25+
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n/an/an/an/a 71n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535820
PNG
(CHEMBL4590317)
Show SMILES CC(=O)\N=c1\n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C21H16N2O5/c1-11(24)22-21-19-13(2-3-16-20(19)28-10-25-16)6-15-14-8-18-17(26-9-27-18)7-12(14)4-5-23(15)21/h2-3,6-8H,4-5,9-10H2,1H3/b22-21+
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n/an/an/an/a 283n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535822
PNG
(CHEMBL4581287)
Show SMILES CCCC(=O)\N=c1\n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C23H20N2O5/c1-2-3-20(26)24-23-21-14(4-5-17-22(21)30-12-27-17)8-16-15-10-19-18(28-11-29-19)9-13(15)6-7-25(16)23/h4-5,8-10H,2-3,6-7,11-12H2,1H3/b24-23+
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n/an/an/an/a 199n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535821
PNG
(CHEMBL4583139)
Show SMILES Brc1ccc(cc1)\N=c1/n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C25H17BrN2O4/c26-16-2-4-17(5-3-16)27-25-23-15(1-6-20-24(23)32-13-29-20)9-19-18-11-22-21(30-12-31-22)10-14(18)7-8-28(19)25/h1-6,9-11H,7-8,12-13H2/b27-25-
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n/an/an/an/a 49n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535812
PNG
(CHEMBL4545540)
Show SMILES C1Oc2cc3CCn4c(cc5ccc6OCOc6c5\c4=N\c4ccccc4)-c3cc2O1
Show InChI InChI=1S/C25H18N2O4/c1-2-4-17(5-3-1)26-25-23-16(6-7-20-24(23)31-14-28-20)10-19-18-12-22-21(29-13-30-22)11-15(18)8-9-27(19)25/h1-7,10-12H,8-9,13-14H2/b26-25-
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n/an/an/an/a 113n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535815
PNG
(CHEMBL4527744)
Show SMILES Cc1ccc(cc1)\N=c1/n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C26H20N2O4/c1-15-2-5-18(6-3-15)27-26-24-17(4-7-21-25(24)32-14-29-21)10-20-19-12-23-22(30-13-31-23)11-16(19)8-9-28(20)26/h2-7,10-12H,8-9,13-14H2,1H3/b27-26-
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n/an/an/an/a 13n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535813
PNG
(CHEMBL4549987)
Show SMILES Fc1ccc(cc1)\N=c1/n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C25H17FN2O4/c26-16-2-4-17(5-3-16)27-25-23-15(1-6-20-24(23)32-13-29-20)9-19-18-11-22-21(30-12-31-22)10-14(18)7-8-28(19)25/h1-6,9-11H,7-8,12-13H2/b27-25-
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UniProtKB/SwissProt

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n/an/an/an/a 346n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535814
PNG
(CHEMBL4590909)
Show SMILES Clc1ccc(cc1)\N=c1/n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C25H17ClN2O4/c26-16-2-4-17(5-3-16)27-25-23-15(1-6-20-24(23)32-13-29-20)9-19-18-11-22-21(30-12-31-22)10-14(18)7-8-28(19)25/h1-6,9-11H,7-8,12-13H2/b27-25-
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n/an/an/an/a 174n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535819
PNG
(CHEMBL4580134)
Show SMILES CCCCC(=O)\N=c1\n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C24H22N2O5/c1-2-3-4-21(27)25-24-22-15(5-6-18-23(22)31-13-28-18)9-17-16-11-20-19(29-12-30-20)10-14(16)7-8-26(17)24/h5-6,9-11H,2-4,7-8,12-13H2,1H3/b25-24+
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n/an/an/an/a 33n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535818
PNG
(CHEMBL4521568)
Show SMILES COc1ccc(cc1)\N=c1/n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C26H20N2O5/c1-29-18-5-3-17(4-6-18)27-26-24-16(2-7-21-25(24)33-14-30-21)10-20-19-12-23-22(31-13-32-23)11-15(19)8-9-28(20)26/h2-7,10-12H,8-9,13-14H2,1H3/b27-26-
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UniProtKB/SwissProt

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n/an/an/an/a 184n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50131223
PNG
(CHEMBL3612189)
Show SMILES O=c1n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2
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Article
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n/an/an/an/a 80n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Rattus norvegicus)		BDBM50535816
PNG
(CHEMBL4519983)
Show SMILES CCC(=O)\N=c1\n2CCc3cc4OCOc4cc3-c2cc2ccc3OCOc3c12
Show InChI InChI=1S/C22H18N2O5/c1-2-19(25)23-22-20-13(3-4-16-21(20)29-11-26-16)7-15-14-9-18-17(27-10-28-18)8-12(14)5-6-24(15)22/h3-4,7-9H,2,5-6,10-11H2,1H3/b23-22+
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UniProtKB/SwissProt

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n/an/an/an/a 289n/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay

J Nat Prod 79: 775-83 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00807
BindingDB Entry DOI: 10.7270/Q2PR80H5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%