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BDBM50309487 CHEMBL601515::N-((2S,3S,4R,5R)-5-(6-(2,2-diphenylethylamino)-2-(2-(1-isopropyl-1H-imidazol-4-yl)ethylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)cyclobutanecarboxamide

SMILES: CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1

InChI Key: InChIKey=CBCHGIXGPCYRNF-USMNODJMSA-N

Data: 1 KI  1 IC50  2 EC50

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 4 hits for monomerid = 50309487   
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 A2a


(Homo sapiens (Human))
BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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n/an/an/an/a 480n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
PDB
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PC cid
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair