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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Stimulator of interferon genes protein' and Ligand = 'BDBM50509421'   
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
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02197
BindingDB Entry DOI: 10.7270/Q2028WM5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 1.38E+4n/an/an/an/a



Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences and Gilead Sciences Research Centre at IOCB

Curated by ChEMBL


Assay Description
Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase report...

J Med Chem 62: 10676-10690 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01062
BindingDB Entry DOI: 10.7270/Q2TF01NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences and Gilead Sciences Research Centre at IOCB

Curated by ChEMBL


Assay Description
Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase re...

J Med Chem 62: 10676-10690 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01062
BindingDB Entry DOI: 10.7270/Q2TF01NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences and Gilead Sciences Research Centre at IOCB

Curated by ChEMBL


Assay Description
Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by ...

J Med Chem 62: 10676-10690 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01062
BindingDB Entry DOI: 10.7270/Q2TF01NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences and Gilead Sciences Research Centre at IOCB

Curated by ChEMBL


Assay Description
Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by brigh...

J Med Chem 62: 10676-10690 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01062
BindingDB Entry DOI: 10.7270/Q2TF01NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 1.95E+5n/an/an/an/a


TBA

Assay Description
Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00301
BindingDB Entry DOI: 10.7270/Q2VH5SQC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 3.76E+4n/an/an/an/a


TBA

Assay Description
Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00301
BindingDB Entry DOI: 10.7270/Q2VH5SQC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 1.76E+4n/an/an/an/a


TBA

Assay Description
Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00301
BindingDB Entry DOI: 10.7270/Q2VH5SQC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 2.71E+3n/an/an/an/a


TBA

Assay Description
Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measure...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00301
BindingDB Entry DOI: 10.7270/Q2VH5SQC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences and Gilead Sciences Research Centre at IOCB

Curated by ChEMBL


Assay Description
Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-...

J Med Chem 62: 10676-10690 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01062
BindingDB Entry DOI: 10.7270/Q2TF01NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50509421
PNG
(CHEMBL4577528)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
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n/an/an/an/a 20n/an/an/an/a


TBA

Assay Description
Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activati...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00301
BindingDB Entry DOI: 10.7270/Q2VH5SQC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)