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BDBM50190706 8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine::CHEMBL209230::N-benzyl-4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonamide

SMILES: CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1

InChI Key: InChIKey=MQFLPQUECNRXNT-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50190706   
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))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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4.20n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells


J Med Chem 49: 4384-91 (2006)


Article DOI: 10.1021/jm060277v
BindingDB Entry DOI: 10.7270/Q2DV1JHP
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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4.20n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2B receptor


Eur J Med Chem 45: 3459-71 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.039
BindingDB Entry DOI: 10.7270/Q2K074GG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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4.60n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes


J Med Chem 49: 4384-91 (2006)


Article DOI: 10.1021/jm060277v
BindingDB Entry DOI: 10.7270/Q2DV1JHP
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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26.7n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes


J Med Chem 49: 4384-91 (2006)


Article DOI: 10.1021/jm060277v
BindingDB Entry DOI: 10.7270/Q2DV1JHP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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54.8n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 49: 4384-91 (2006)


Article DOI: 10.1021/jm060277v
BindingDB Entry DOI: 10.7270/Q2DV1JHP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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54.8n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A1 receptor


Eur J Med Chem 45: 3459-71 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.039
BindingDB Entry DOI: 10.7270/Q2K074GG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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162n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor


Eur J Med Chem 45: 3459-71 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.039
BindingDB Entry DOI: 10.7270/Q2K074GG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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162n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells


J Med Chem 49: 4384-91 (2006)


Article DOI: 10.1021/jm060277v
BindingDB Entry DOI: 10.7270/Q2DV1JHP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50190706
PNG
(8-[4-(benzylamidosulfonyl)phenyl]-1-propylxanthine...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
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>1.00E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A3 receptor


Eur J Med Chem 45: 3459-71 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.039
BindingDB Entry DOI: 10.7270/Q2K074GG
More data for this
Ligand-Target Pair