BindingDB logo
myBDB logout

PubMed code 22277057

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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 A3


(Homo sapiens (Human))		BDBM50423867
PNG
(CHEMBL2023737)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C26H31N7O6/c1-37-19-8-6-18(7-9-19)33-26(36)32-21-5-3-2-4-20(21)29-24(25(32)31-33)30-23(35)11-10-22(34)28-13-15-39-17-16-38-14-12-27/h2-9H,10-17,27H2,1H3,(H,28,34)(H,29,30,35)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 21n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423873
PNG
(CHEMBL2024151)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3nc4ccccc4n4c3nn(-c3ccc(OC)cc3)c4=O)c3cc(ccc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |c:9|
Show InChI InChI=1S/C59H69N9O13S2/c1-7-65-47-28-26-42(82(73,74)75)38-45(47)59(4,5)50(65)18-10-8-11-19-51-58(2,3)44-27-25-43(83(76,77)78)39-49(44)66(51)33-15-9-12-20-52(69)60-31-34-80-36-37-81-35-32-61-53(70)29-30-54(71)63-55-56-64-68(40-21-23-41(79-6)24-22-40)57(72)67(56)48-17-14-13-16-46(48)62-55/h8,10-11,13-14,16-19,21-28,38-39H,7,9,12,15,20,29-37H2,1-6H3,(H4-,60,61,62,63,69,70,71,73,74,75,76,77,78)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 148n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423868
PNG
(CHEMBL2023738)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCCCCCCCN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C28H35N7O4/c1-39-21-14-12-20(13-15-21)35-28(38)34-23-11-7-6-10-22(23)31-26(27(34)33-35)32-25(37)17-16-24(36)30-19-9-5-3-2-4-8-18-29/h6-7,10-15H,2-5,8-9,16-19,29H2,1H3,(H,30,36)(H,31,32,37)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 0.331n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423870
PNG
(CHEMBL2024147)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)c3ccc(N)cc3)nc3ccccc3n2c1=O
Show InChI InChI=1S/C23H18N6O3/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14/h2-13H,24H2,1H3,(H,25,26,30)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 38n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423874
PNG
(CHEMBL2024152)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(cc4oc4cc(ccc34)=[N+](C)C)N(C)C)nc3ccccc3n2c1=O |(5.15,-2.54,;4.37,-1.21,;2.83,-1.22,;2.07,-2.56,;.53,-2.57,;-.24,-1.24,;.51,.1,;2.05,.11,;-1.78,-1.25,;-2.69,-.01,;-4.15,-.5,;-5.49,.27,;-5.5,1.81,;-4.17,2.58,;-4.17,4.12,;-2.83,1.82,;-1.5,2.6,;-.16,1.83,;-.15,.3,;1.17,2.61,;2.51,1.85,;3.84,2.63,;5.17,1.86,;6.5,2.64,;7.84,1.88,;9.17,2.65,;10.51,1.89,;11.84,2.67,;13.18,1.9,;14.51,2.68,;14.5,4.22,;15.84,1.92,;17.17,2.69,;18.51,1.93,;19.84,2.71,;21.18,1.95,;22.51,2.72,;23.84,1.96,;25.17,2.74,;26.51,1.97,;27.84,2.75,;29.18,1.99,;30.51,2.76,;31.85,2,;33.18,2.78,;34.51,2.01,;35.84,2.79,;37.18,2.03,;38.51,2.8,;39.85,2.04,;41.18,2.82,;42.52,2.06,;43.85,2.83,;45.18,2.07,;46.51,2.85,;47.85,2.08,;49.18,2.86,;50.52,2.1,;51.85,2.87,;53.19,2.11,;54.52,2.89,;55.85,2.12,;57.18,2.9,;58.52,2.14,;59.85,2.91,;61.19,2.15,;62.52,2.93,;63.85,2.17,;65.18,2.94,;66.52,2.18,;67.85,2.96,;67.84,4.5,;69.19,2.19,;69.19,.65,;70.53,-.11,;71.86,.67,;71.85,2.21,;70.51,2.97,;71.84,3.76,;73.16,4.54,;70.5,4.52,;73.2,-.1,;73.21,-1.63,;71.89,-2.4,;71.9,-3.93,;73.23,-4.69,;74.54,-3.92,;74.53,-2.4,;75.87,-1.62,;75.86,-.08,;77.19,.69,;77.19,2.24,;75.84,3,;74.51,2.22,;74.52,.69,;78.52,3.01,;79.86,2.25,;78.51,4.55,;73.24,-6.23,;71.91,-7.01,;74.58,-6.99,;-6.81,-.5,;-6.8,-2.03,;-8.13,-2.8,;-8.13,-4.34,;-6.8,-5.12,;-5.46,-4.34,;-5.47,-2.8,;-4.14,-2.03,;-2.68,-2.5,;-2.19,-3.96,)|
Show InChI InChI=1S/C78H104N10O23/c1-85(2)59-13-18-63-68(55-59)111-69-56-60(86(3)4)14-19-64(69)73(63)62-17-10-57(54-65(62)77(93)94)76(92)81-25-29-100-33-35-102-37-39-104-41-43-106-45-47-108-49-51-110-53-52-109-50-48-107-46-44-105-42-40-103-38-36-101-34-30-97-26-22-71(90)80-24-28-99-32-31-98-27-23-79-70(89)20-21-72(91)83-74-75-84-88(58-11-15-61(96-5)16-12-58)78(95)87(75)67-9-7-6-8-66(67)82-74/h6-19,54-56H,20-53H2,1-5H3,(H4-,79,80,81,82,83,89,90,91,92,93,94)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.60n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50423872
PNG
(CHEMBL2024150)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(cc3)C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)nc3ccccc3n2c1=O |c:52,54,t:49|
Show InChI InChI=1S/C53H55BF2N10O9S/c1-72-40-20-14-37(15-21-40)66-53(71)63-44-9-5-4-8-42(44)60-51(52(63)62-66)61-49(69)25-24-48(68)59-28-30-74-32-31-73-29-27-58-47(67)11-3-2-6-26-57-50(70)35-75-41-18-12-36(13-19-41)43-22-16-38-34-39-17-23-45(46-10-7-33-76-46)65(39)54(55,56)64(38)43/h4-5,7-10,12-23,33-34H,2-3,6,11,24-32,35H2,1H3,(H,57,70)(H,58,67)(H,59,68)(H,60,61,69)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 166n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced increase of intracellular cAMP level...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423871
PNG
(CHEMBL2024149)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O |t:51|
Show InChI InChI=1S/C55H57BF2N10O9S/c1-74-43-23-18-40(19-24-43)68-55(73)65-46-9-5-4-8-45(46)62-53(54(65)64-68)63-51(71)27-26-50(70)61-30-32-76-34-33-75-31-29-60-49(69)11-3-2-6-28-59-52(72)37-77-44-21-13-38(14-22-44)12-15-39-16-17-41-36-42-20-25-47(48-10-7-35-78-48)67(42)56(57,58)66(39)41/h4-5,7-10,12-25,35-36H,2-3,6,11,26-34,37H2,1H3,(H,59,72)(H,60,69)(H,61,70)(H,62,63,71)/b39-15-
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 0.437n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423869
PNG
(CHEMBL2023739)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CN)nc3ccccc3n2c1=O
Show InChI InChI=1S/C18H16N6O3/c1-27-12-8-6-11(7-9-12)24-18(26)23-14-5-3-2-4-13(14)20-16(17(23)22-24)21-15(25)10-19/h2-9H,10,19H2,1H3,(H,20,21,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 1.5n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423872
PNG
(CHEMBL2024150)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(cc3)C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)nc3ccccc3n2c1=O |c:52,54,t:49|
Show InChI InChI=1S/C53H55BF2N10O9S/c1-72-40-20-14-37(15-21-40)66-53(71)63-44-9-5-4-8-42(44)60-51(52(63)62-66)61-49(69)25-24-48(68)59-28-30-74-32-31-73-29-27-58-47(67)11-3-2-6-26-57-50(70)35-75-41-18-12-36(13-19-41)43-22-16-38-34-39-17-23-45(46-10-7-33-76-46)65(39)54(55,56)64(38)43/h4-5,7-10,12-23,33-34H,2-3,6,11,24-32,35H2,1H3,(H,57,70)(H,58,67)(H,59,68)(H,60,61,69)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 3.40n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50423871
PNG
(CHEMBL2024149)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O |t:51|
Show InChI InChI=1S/C55H57BF2N10O9S/c1-74-43-23-18-40(19-24-43)68-55(73)65-46-9-5-4-8-45(46)62-53(54(65)64-68)63-51(71)27-26-50(70)61-30-32-76-34-33-75-31-29-60-49(69)11-3-2-6-28-59-52(72)37-77-44-21-13-38(14-22-44)12-15-39-16-17-41-36-42-20-25-47(48-10-7-35-78-48)67(42)56(57,58)66(39)41/h4-5,7-10,12-25,35-36H,2-3,6,11,26-34,37H2,1H3,(H,59,72)(H,60,69)(H,61,70)(H,62,63,71)/b39-15-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 275n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced increase of intracellular cAMP level...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50423866
PNG
(CHEMBL2024148)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCCCCCCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4\ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)nc3ccccc3n2c1=O |t:51|
Show InChI InChI=1S/C57H61BF2N10O7S/c1-76-45-29-24-42(25-30-45)70-57(75)67-48-15-9-8-14-47(48)64-55(56(67)66-70)65-53(73)33-32-52(72)62-35-11-5-3-2-4-10-34-61-51(71)17-7-6-12-36-63-54(74)39-77-46-27-19-40(20-28-46)18-21-41-22-23-43-38-44-26-31-49(50-16-13-37-78-50)69(44)58(59,60)68(41)43/h8-9,13-16,18-31,37-38H,2-7,10-12,17,32-36,39H2,1H3,(H,61,71)(H,62,72)(H,63,74)(H,64,65,73)/b41-21-
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 17n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...

J Med Chem 55: 1771-82 (2012)


Article DOI: 10.1021/jm201722y
BindingDB Entry DOI: 10.7270/Q2ST7R4K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%