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4 similar compounds to monomer 50026816

Compile data set for download or QSAR
Wt: 501.4
BDBM50015650
Wt: 760.7
BDBM50026818
Wt: 635.6
BDBM50026817
Wt: 861.9
BDBM50026819

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50015650,50026818,50026817,50026819   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50015650
PNG
((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(OCC(O)=O)cc3)nc12
Show InChI InChI=1S/C22H27N7O7/c1-2-24-20(34)17-15(32)16(33)21(36-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)35-9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21?/m0/s1
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42n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum


J Med Chem 44: 531-9 (2001)


Article DOI: 10.1021/jm0003642
BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015650
PNG
((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(OCC(O)=O)cc3)nc12
Show InChI InChI=1S/C22H27N7O7/c1-2-24-20(34)17-15(32)16(33)21(36-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)35-9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21?/m0/s1
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42n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680


J Med Chem 33: 1919-24 (1990)


Article DOI: 10.1021/jm00169a015
BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50026817
PNG
(CHEMBL3335526)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C29H33N9O8/c1-2-31-27(43)24-22(41)23(42)28(46-24)37-14-33-21-25(30)35-29(36-26(21)37)32-12-11-16-5-3-15(4-6-16)7-10-20(40)34-17-8-9-19(39)18(13-17)38(44)45/h3-6,8-9,13-14,22-24,28,39,41-42H,2,7,10-12H2,1H3,(H,31,43)(H,34,40)(H3,30,32,35,36)/t22-,23+,24-,28+/m0/s1
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171n/an/an/an/an/an/an/an/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


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50026817
PNG
(CHEMBL3335526)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C29H33N9O8/c1-2-31-27(43)24-22(41)23(42)28(46-24)37-14-33-21-25(30)35-29(36-26(21)37)32-12-11-16-5-3-15(4-6-16)7-10-20(40)34-17-8-9-19(39)18(13-17)38(44)45/h3-6,8-9,13-14,22-24,28,39,41-42H,2,7,10-12H2,1H3,(H,31,43)(H,34,40)(H3,30,32,35,36)/t22-,23+,24-,28+/m0/s1
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267n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50026818
PNG
(CHEMBL3335524)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1
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1.81E+3n/an/an/an/an/an/an/an/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


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50026817
PNG
(CHEMBL3335526)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C29H33N9O8/c1-2-31-27(43)24-22(41)23(42)28(46-24)37-14-33-21-25(30)35-29(36-26(21)37)32-12-11-16-5-3-15(4-6-16)7-10-20(40)34-17-8-9-19(39)18(13-17)38(44)45/h3-6,8-9,13-14,22-24,28,39,41-42H,2,7,10-12H2,1H3,(H,31,43)(H,34,40)(H3,30,32,35,36)/t22-,23+,24-,28+/m0/s1
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1.89E+3n/an/an/an/an/an/an/an/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


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50026819
PNG
(CHEMBL3335525)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C39H47N11O10S/c1-2-41-36(55)33-31(53)32(54)37(60-33)49-19-43-30-34(40)47-38(48-35(30)49)42-16-15-21-9-7-20(8-10-21)11-14-27(51)44-22-12-13-25(24(17-22)50(57)58)59-28(52)6-4-3-5-26-29-23(18-61-26)45-39(56)46-29/h7-10,12-13,17,19,23,26,29,31-33,37,53-54H,2-6,11,14-16,18H2,1H3,(H,41,55)(H,44,51)(H2,45,46,56)(H3,40,42,47,48)/t23-,26-,29-,31-,32+,33-,37+/m0/s1
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1.96E+3n/an/an/an/an/an/an/an/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


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50026819
PNG
(CHEMBL3335525)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C39H47N11O10S/c1-2-41-36(55)33-31(53)32(54)37(60-33)49-19-43-30-34(40)47-38(48-35(30)49)42-16-15-21-9-7-20(8-10-21)11-14-27(51)44-22-12-13-25(24(17-22)50(57)58)59-28(52)6-4-3-5-26-29-23(18-61-26)45-39(56)46-29/h7-10,12-13,17,19,23,26,29,31-33,37,53-54H,2-6,11,14-16,18H2,1H3,(H,41,55)(H,44,51)(H2,45,46,56)(H3,40,42,47,48)/t23-,26-,29-,31-,32+,33-,37+/m0/s1
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3.28E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50015650
PNG
((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(OCC(O)=O)cc3)nc12
Show InChI InChI=1S/C22H27N7O7/c1-2-24-20(34)17-15(32)16(33)21(36-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)35-9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21?/m0/s1
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4.25E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presen...


J Med Chem 33: 1919-24 (1990)


Article DOI: 10.1021/jm00169a015
BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50015650
PNG
((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(OCC(O)=O)cc3)nc12
Show InChI InChI=1S/C22H27N7O7/c1-2-24-20(34)17-15(32)16(33)21(36-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)35-9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21?/m0/s1
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4.25E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex


J Med Chem 44: 531-9 (2001)


Article DOI: 10.1021/jm0003642
BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50026818
PNG
(CHEMBL3335524)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1
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4.36E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50026818
PNG
(CHEMBL3335524)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1
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n/an/an/a 3.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair