BDBM198126 (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide::Cl-IBMECA

SMILES: CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12

InChI Key: InChIKey=IPSYPUKKXMNCNQ-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 198126   

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))	BDBM198126 ((2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methyla...) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	0.220	-13.2	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (90 ug) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 5 mM MgCl2, 1 mM EDTA, 2 un...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM198126 ((2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methyla...) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	401	-8.72	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (30 ug) were incubated at 25 °C for 90 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mm MgCl2, 2 units/mL ADA, ...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM198126 ((2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methyla...) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	890	-8.25	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (30 ug proteins) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mM MgCl2, 2 units/...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair