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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Stimulator of interferon genes protein' and Ligand = 'BDBM50436163'   
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)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/an/a 1.10E+3n/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)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/an/a>4.50E+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 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)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/an/a 4.50E+3n/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)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/a 1.21E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114482
BindingDB Entry DOI: 10.7270/Q29027SC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/an/a 1.84E+5n/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)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/a 1.21E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to wild type human STING (139 to 379 residues) by ITC assay

J Med Chem 63: 3785-3816 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01039
BindingDB Entry DOI: 10.7270/Q22B92BD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stimulator of interferon genes protein


(Human)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/an/a 4.47E+3n/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)
Stimulator of interferon genes protein


(Human)		BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/an/an/a 900n/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)