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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50224770'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(BOVINE)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.


J Med Chem 41: 1708-15 (1998)


Article DOI: 10.1021/jm9707737
BindingDB Entry DOI: 10.7270/Q2ZW1MKQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane


Bioorg Med Chem 16: 336-53 (2008)


Article DOI: 10.1016/j.bmc.2007.09.035
BindingDB Entry DOI: 10.7270/Q2T43TXM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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1.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes


J Med Chem 48: 1550-62 (2005)


Article DOI: 10.1021/jm049408n
BindingDB Entry DOI: 10.7270/Q25X29PX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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3.37n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


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


Bioorg Med Chem 16: 336-53 (2008)


Article DOI: 10.1016/j.bmc.2007.09.035
BindingDB Entry DOI: 10.7270/Q2T43TXM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane


Bioorg Med Chem 16: 336-53 (2008)


Article DOI: 10.1016/j.bmc.2007.09.035
BindingDB Entry DOI: 10.7270/Q2T43TXM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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4.56E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane


Bioorg Med Chem 16: 336-53 (2008)


Article DOI: 10.1016/j.bmc.2007.09.035
BindingDB Entry DOI: 10.7270/Q2T43TXM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)
BDBM50224770
PNG
((2R,3R,4R,5R)-2-(2-chloro-6-(cyclopentylamino)-9H-...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane


Bioorg Med Chem 16: 336-53 (2008)


Article DOI: 10.1016/j.bmc.2007.09.035
BindingDB Entry DOI: 10.7270/Q2T43TXM
More data for this
Ligand-Target Pair