BDBM50177309 (2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-3,4-dihydroxy-N,N-dimethyl-tetrahydrothiophene-2-carboxamide::(2S,3S,4R,5R)-5-[2-chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4-dihydroxy-tetrahydro-thiophene-2-carboxylic aciddimethylamide::CHEMBL436485

SMILES: CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12

InChI Key: InChIKey=JXJRUAGROQMNET-MOROJQBDSA-N

Data: 15 KI  1 EC50

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 16 hits for monomerid = 50177309   

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 A3 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 596-601 (2005) Article DOI: 10.1016/j.bmcl.2005.10.054 BindingDB Entry DOI: 10.7270/Q2BG2NJB
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 1612-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.070 BindingDB Entry DOI: 10.7270/Q2RN38QV
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells				J Med Chem 50: 3159-62 (2007) Article DOI: 10.1021/jm070259t BindingDB Entry DOI: 10.7270/Q2513XXX
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	321	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to rat Adenosine A3 receptor				Bioorg Med Chem Lett 16: 596-601 (2005) Article DOI: 10.1016/j.bmcl.2005.10.054 BindingDB Entry DOI: 10.7270/Q2BG2NJB
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	321	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Binding affinity to rat adenosine A3 receptor				Bioorg Med Chem Lett 18: 1612-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.070 BindingDB Entry DOI: 10.7270/Q2RN38QV
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	321	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO cells				J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells				J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 1612-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.070 BindingDB Entry DOI: 10.7270/Q2RN38QV
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells				J Med Chem 50: 3159-62 (2007) Article DOI: 10.1021/jm070259t BindingDB Entry DOI: 10.7270/Q2513XXX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]R-PIA from human Adenosine A1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 596-601 (2005) Article DOI: 10.1016/j.bmcl.2005.10.054 BindingDB Entry DOI: 10.7270/Q2BG2NJB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human Adenosine A2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 596-601 (2005) Article DOI: 10.1016/j.bmcl.2005.10.054 BindingDB Entry DOI: 10.7270/Q2BG2NJB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells				J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells				J Med Chem 50: 3159-62 (2007) Article DOI: 10.1021/jm070259t BindingDB Entry DOI: 10.7270/Q2513XXX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 1612-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.070 BindingDB Entry DOI: 10.7270/Q2RN38QV
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50177309 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...) Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production				Bioorg Med Chem Lett 16: 596-601 (2005) Article DOI: 10.1016/j.bmcl.2005.10.054 BindingDB Entry DOI: 10.7270/Q2BG2NJB
					More data for this Ligand-Target Pair