BDBM50509409 CHEMBL4578839

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]3O)n1ccc2c(N)ncnc12

InChI Key: InChIKey=UTYHBKZTJXGVRM-NFASUMMFSA-N

Data: 5 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50509409   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Stimulator of interferon genes protein (Human)	BDBM50509409 (CHEMBL4578839) 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]3O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stimulator of interferon genes protein (Human)	BDBM50509409 (CHEMBL4578839) 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]3O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stimulator of interferon genes protein (Human)	BDBM50509409 (CHEMBL4578839) 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]3O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	6.64E+4	n/a	n/a	n/a	n/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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stimulator of interferon genes protein (Human)	BDBM50509409 (CHEMBL4578839) 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]3O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stimulator of interferon genes protein (Human)	BDBM50509409 (CHEMBL4578839) 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]3O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/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
					More data for this Ligand-Target Pair				3D Structure (crystal)