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BDBM50268165 1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazine-1-sulfonyl)phenyl)-3,7-dihydropurine-2,6-dione::CHEMBL486688

InChI string: InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)

SMILES: CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1

InChI Key: InChIKey=DXXSLNCEWQRJBH-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 = 50268165   
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))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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PubMed
0.775n/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))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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PubMed
273n/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))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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306n/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 A2a (A2a)


(Rattus norvegicus (rat))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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PubMed
1.70E+3n/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 receptors; A1 & A2a


(Homo sapiens (human))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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PubMed
2.61E+3n/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 receptor A3


(Homo sapiens (human))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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Article
PubMed
3.00E+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))
BDBM50268165
PNG
(1-Propyl-8-(4-(4-(3-trifluoromethylbenzyl)piperazi...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N6O4S/c1-2-10-35-24(36)21-23(32-25(35)37)31-22(30-21)18-6-8-20(9-7-18)40(38,39)34-13-11-33(12-14-34)16-17-4-3-5-19(15-17)26(27,28)29/h3-9,15H,2,10-14,16H2,1H3,(H,30,31)(H,32,37)
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PubMed
n/an/a 3.56n/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