BDBM50144902 3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R)-2-(6-amino-purin-9-yl)-4-(3-1H-imidazol-4-yl-acryloyloxy)-5-((S)-(R)-methylsulfanylmethyl)-tetrahydro-furan-3-yl ester::CHEMBL72613

SMILES: COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12

InChI Key: InChIKey=YKXZBOLWPFOSEE-VJUOEERUSA-N

Data: 5 KI  3 IC50

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 8 hits for monomerid = 50144902   

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
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from Adenosine A1 receptor of rat cortical membranes				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	9.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from rat Adenosine A1 receptor of cortical membranes				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-298 from human adenosine A2B receptor expressed in HEK293 cells at 10 uM				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.71E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTP				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of forskolin-stimulated cAMP accumulation in chinese hamster ovary cell membranes expressing human adenosine A3 receptor				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50144902 (3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...) Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3| Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.43E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes with GTP				J Med Chem 47: 2243-55 (2004) Article DOI: 10.1021/jm031092g BindingDB Entry DOI: 10.7270/Q2VQ33FT
					More data for this Ligand-Target Pair