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Compile Data Set for Download or QSAR

Found 31 hits of Enz. Inhib. data with enzyme = 'Adenosine receptor A2b' and Substrate = 'to-be-curated'   
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 receptor A2b


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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7.30n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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12.3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM82558
PNG
(CAS_163889 | CHEMBL355370 | I-ABOPX | NSC_163889)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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30n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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31n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 61: 415-24 (2002)


BindingDB Entry DOI: 10.7270/Q28C9TT0
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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31n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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31.6n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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40n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 61: 415-24 (2002)


BindingDB Entry DOI: 10.7270/Q28C9TT0
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM82558
PNG
(CAS_163889 | CHEMBL355370 | I-ABOPX | NSC_163889)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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40n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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44n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 7-10 (1999)


BindingDB Entry DOI: 10.7270/Q24F1P91
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM82032
PNG
(1,3-Dipropyl-3,7-dihydro-purine-2,6-dione | 1,3-Di...)
Show SMILES CCCn1c2nc[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
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50n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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50n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 7-10 (1999)


BindingDB Entry DOI: 10.7270/Q24F1P91
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM85036
PNG
(BW-A1433 | BWA1433 | CAS_129447 | NSC_129447)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
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51.6n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM82032
PNG
(1,3-Dipropyl-3,7-dihydro-purine-2,6-dione | 1,3-Di...)
Show SMILES CCCn1c2nc[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
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56n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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330n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM85618
PNG
(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
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2.10E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 57: 968-75 (2000)


BindingDB Entry DOI: 10.7270/Q2CJ8C1K
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM85618
PNG
(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
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2.10E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 61: 415-24 (2002)


BindingDB Entry DOI: 10.7270/Q28C9TT0
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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5.01E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 7-10 (1999)


BindingDB Entry DOI: 10.7270/Q24F1P91
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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5.01E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 61: 415-24 (2002)


BindingDB Entry DOI: 10.7270/Q28C9TT0
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50001493
PNG
(3-Propyl-3,7-dihydro-purine-2,6-dione | 3-Propyl-3...)
Show SMILES CCCn1c2nc[nH]c2c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
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6.30E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50001493
PNG
(3-Propyl-3,7-dihydro-purine-2,6-dione | 3-Propyl-3...)
Show SMILES CCCn1c2nc[nH]c2c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
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6.40E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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PubMed
7.85E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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PubMed
9.20E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM85527
PNG
(S-N6-(2-phenylisopropyl) adenosine)
Show SMILES CC(C)(Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
Show InChI InChI=1S/C19H23N5O4/c1-19(2,11-6-4-3-5-7-11)23-16-13-17(21-9-20-16)24(10-22-13)18-15(27)14(26)12(8-25)28-18/h3-7,9-10,12,14-15,18,25-27H,8H2,1-2H3,(H,20,21,23)/t12-,14-,15-,18-/m1/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50034171
PNG
(3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl...)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM85526
PNG
(CAS_190964 | I-APE | NSC_190964)
Show SMILES Nc1ccc(CCNc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc1I
Show InChI InChI=1S/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,27-29H,3-4,6,20H2,(H3,21,22,24,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM85525
PNG
(AB-NECA)
Show SMILES CCNC(=O)C(=O)Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C20H23N7O6/c1-2-21-17(31)18(32)26-20-24-15(23-10-6-4-3-5-7-10)12-16(25-20)27(9-22-12)19-14(30)13(29)11(8-28)33-19/h3-7,9,11,13-14,19,28-30H,2,8H2,1H3,(H,21,31)(H2,23,24,25,26,32)/t11-,13-,14-,19-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50003588
PNG
((2-CADO) 2-(6-Amino-2-chloro-purin-9-yl)-5-hydroxy...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@H](O)C1O
Show InChI InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6?,9-/m1/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by PDSP Ki Database




Mol Pharmacol 56: 705-13 (1999)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2M9077B
More data for this
Ligand-Target Pair