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PubMed code 23200243

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A1


(BOVINE)		BDBM50438370
PNG
(CHEMBL2413101)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CC(=O)Nc4ccc(CC(=O)NCCNc5ccc([N+]([O-])=O)c6nonc56)cc4)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H33N11O9/c46-15-24-30(49)31(50)34(53-24)44-17-39-29-32(37-16-38-33(29)44)41-21-7-3-19(4-8-21)14-26(48)40-20-5-1-18(2-6-20)13-25(47)36-12-11-35-22-9-10-23(45(51)52)28-27(22)42-54-43-28/h1-10,16-17,24,30-31,34-35,46,49-50H,11-15H2,(H,36,47)(H,40,48)(H,37,38,41)/t24-,30-,31-,34-/m1/s1
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PubMed
 1.60n/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]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins

Bioorg Med Chem Lett 23: 26-36 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.112
BindingDB Entry DOI: 10.7270/Q2XK8H03
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)		BDBM50438371
PNG
(CHEMBL2413100)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CC(=O)Nc4ccc(CC(=O)NCCNC(=S)Nc5ccc(C6C7C=CC(=O)C=C7Oc7cc(O)ccc67)c(c5)C(O)=O)cc4)cc3)ncnc12 |r,c:44,48|
Show InChI InChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1
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PubMed
 2.90n/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]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins

Bioorg Med Chem Lett 23: 26-36 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.112
BindingDB Entry DOI: 10.7270/Q2XK8H03
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)		BDBM50438369
PNG
(CHEMBL2413238)
Show SMILES CCCn1c2NC(Nc2c(=O)n(CCC)c1=O)c1ccc(OCC(=O)NCCNC(=S)Nc2ccc(C3C4C=CC(=O)C=C4Oc4cc(O)ccc34)c(c2)C(O)=O)cc1 |c:40,44|
Show InChI InChI=1S/C42H43N7O9S/c1-3-17-48-38-36(39(53)49(18-4-2)42(48)56)46-37(47-38)23-5-10-27(11-6-23)57-22-34(52)43-15-16-44-41(59)45-24-7-12-28(31(19-24)40(54)55)35-29-13-8-25(50)20-32(29)58-33-21-26(51)9-14-30(33)35/h5-14,19-21,29,35,37,46-47,51H,3-4,15-18,22H2,1-2H3,(H,43,52)(H,54,55)(H2,44,45,59)
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 9.30n/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]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins

Bioorg Med Chem Lett 23: 26-36 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.112
BindingDB Entry DOI: 10.7270/Q2XK8H03
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Bos taurus)		BDBM50438367
PNG
(CHEMBL2413102)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)NCCNC(=S)Nc4ccc(C5C6C=CC(=O)C=C6Oc6cc(O)ccc56)c(c4)C(O)=O)cc3)nc12 |r,c:45,49|
Show InChI InChI=1S/C46H48N10O10S/c1-2-48-42(62)39-37(60)38(61)43(66-39)56-22-52-36-40(47)54-45(55-41(36)56)50-16-15-24-5-3-23(4-6-24)7-14-34(59)49-17-18-51-46(67)53-25-8-11-28(31(19-25)44(63)64)35-29-12-9-26(57)20-32(29)65-33-21-27(58)10-13-30(33)35/h3-6,8-13,19-22,29,35,37-39,43,58,60-61H,2,7,14-18H2,1H3,(H,48,62)(H,49,59)(H,63,64)(H2,51,53,67)(H3,47,50,54,55)/t29?,35?,37-,38+,39-,43+/m0/s1
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 11n/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]CGS21680 from adenosine A2A receptor in bovine striatal membranes after 90 mins by liquid scintillation counting analysis

Bioorg Med Chem Lett 23: 26-36 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.112
BindingDB Entry DOI: 10.7270/Q2XK8H03
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)		BDBM50438368
PNG
(CHEMBL2413239)
Show SMILES CCCn1c2NC(Nc2c(=O)n(CCC)c1=O)c1ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c2ccc(C3C4C=CC(=O)C=C4Oc4cc(O)ccc34)c(c2)C(O)=O)cc1 |c:51,55|
Show InChI InChI=1S/C48H51N9O12S/c1-3-17-56-44-42(45(63)57(18-4-2)48(56)67)54-43(55-44)26-5-10-30(11-6-26)68-25-40(62)49-15-16-50-47(66)53-24-39(61)52-23-38(60)51-22-37(70)27-7-12-31(34(19-27)46(64)65)41-32-13-8-28(58)20-35(32)69-36-21-29(59)9-14-33(36)41/h5-14,19-21,32,41,43,54-55,59H,3-4,15-18,22-25H2,1-2H3,(H,49,62)(H,51,60)(H,52,61)(H,64,65)(H2,50,53,66)
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 17n/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]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins

Bioorg Med Chem Lett 23: 26-36 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.112
BindingDB Entry DOI: 10.7270/Q2XK8H03
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%