null

SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12

InChI Key: InChIKey=VQFKOPZALUTGKJ-BGIGGGFGSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50517299   

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 (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	209	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at human A1A adenosine receptor expressed in CHOKI cells assessed as induction of beta-arrestin2 recruitment after 60 mins				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell m...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Mus musculus)	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	897	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of DAT (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	28	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at human A1A adenosine receptor expressed in HEK cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at human A1A adenosine receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP production after 60 mins				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of human ERG by fluorescence polarization assay				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Mus musculus)	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50517299 (CHEMBL4533718) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C19H27N5O4/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-13(10-3-1-4-10)11-5-2-6-11/h8-13,15-16,19,25-27H,1-7H2,(H,20,21,23)/t12-,15-,16-,19-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.82E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of NET (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662 BindingDB Entry DOI: 10.7270/Q2TM7FGK
					More data for this Ligand-Target Pair