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BDBM50268211 8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione::CHEMBL486893

InChI string: InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)

SMILES: CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1

InChI Key: InChIKey=LKQSGKOYMDGWTQ-UHFFFAOYSA-N

Data: 6 KI  1 IC50

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 7 hits for monomerid = 50268211   
Target
(Institution)
LigandTarget
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))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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1.06n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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79.4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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112n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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PubMed
443n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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590n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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PubMed
1.76E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268211
PNG
(8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-su...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H28N6O6S/c1-2-9-32-25(33)22-24(29-26(32)34)28-23(27-22)18-4-6-19(7-5-18)39(35,36)31-12-10-30(11-13-31)15-17-3-8-20-21(14-17)38-16-37-20/h3-8,14H,2,9-13,15-16H2,1H3,(H,27,28)(H,29,34)
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n/an/a 23.4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concen...


J Med Chem 52: 3994-4006 (2009)

More data for this
Ligand-Target Pair