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BDBM50410663 CHEMBL382135

SMILES: Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1

InChI Key: InChIKey=CBNXOSCGWXMGTB-UHFFFAOYSA-N

Data: 3 KI  4 Kd

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 = 50410663   
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))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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Article
PubMed
3.80n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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PubMed
4.27n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A1 receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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PubMed
45.7n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2A receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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PubMed
n/an/an/a 6.76n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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UniChem

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Article
PubMed
n/an/an/a 50.1n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency at cloned recombinant human adenosine A2A receptor transfected in CHO cells by cAMP assay


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
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UniChem

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Article
PubMed
n/an/an/a 7.94n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50410663
PNG
(CHEMBL382135)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-16-7-3-14(12-24)4-8-16/h3-11,26H,13H2,1-2H3,(H,25,29)
PDB
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PC sid
UniChem

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Article
PubMed
n/an/an/a 43.6n/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic smooth muscle


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair