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BDBM50455533 CHEMBL4205635

SMILES: CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1

InChI Key: InChIKey=XWPABUJRKAIARC-UHFFFAOYSA-N

Data: 7 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 8 hits for monomerid = 50455533   
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


(Rattus norvegicus)
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
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0.180n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-603 from recombinant rat adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation countin...


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine A2b receptor


(Mus musculus)
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
KEGG

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UniChem
PubMed
1.30n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-603 from recombinant mouse adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation count...


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
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1.80n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation count...


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
PDB

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422n/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 after 90 mins by liquid scintillation counting method


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus (rat))
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
PDB
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
PDB
MMDB

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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from recombinant human adenosine A2A receptor expressed in HEK cell membranes after 30 mins by liquid scintillation countin...


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 45 mins by liquid scintillation countin...


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50455533
PNG
(CHEMBL4205635)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show InChI InChI=1S/C31H32BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)
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n/an/a 262n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulat...


J Med Chem 61: 4301-4316 (2018)

More data for this
Ligand-Target Pair