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Compile Data Set for Download or QSAR

Found 993 hits with Last Name = 'xu' and Initial = 'f'   
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 A2


(Homo sapiens (Human))
BDBM50364063
PNG
(CHEMBL1950649)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC
Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50364061
PNG
(CHEMBL1950652)
Show SMILES CCn1nnnc1[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-19(27-28-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-18(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human A2A adenosine receptor expressed in CHO cells


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50364044
PNG
(CHEMBL260203)
Show SMILES Nc1nc(OCCc2cccc3ccccc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H23N5O5/c23-19-16-20(27(11-24-16)21-18(30)17(29)15(10-28)32-21)26-22(25-19)31-9-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15,17-18,21,28-30H,8-10H2,(H2,23,25,26)/t15-,17-,18-,21-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316212
PNG
(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
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4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS


J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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5.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50364060
PNG
(CHEMBL1950647)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)NCCN)cc3)nc12
Show InChI InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20-,24+/m0/s1
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5.73n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from A2A adenosine receptor expressed in rat striatal membranes after 30 mins by liquid scintillation counting


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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6.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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6.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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7n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay


Bioorg Med Chem 21: 1333-43 (2013)


Article DOI: 10.1016/j.bmc.2012.12.019
BindingDB Entry DOI: 10.7270/Q20G3MG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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7n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50339076
PNG
((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1
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7.19n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389796
PNG
(CHEMBL1235128)
Show SMILES CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293 cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293 cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM59206
PNG
(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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12.8n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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14n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50279392
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)
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15n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay


Bioorg Med Chem Lett 20: 554-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.086
BindingDB Entry DOI: 10.7270/Q20G3K86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389794
PNG
(CHEMBL2070398)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/m0/s1
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15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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15n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50330883
PNG
(CHEMBL1233715 | CHEMBL1277952 | N1-((3R,4S)-4-((6-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20-/m0/s1
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17.7n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50233810
PNG
(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCN1CCCCC1
Show InChI InChI=1S/C32H39N7O5/c40-19-24-26(41)27(42)32(44-24)39-20-35-25-28(34-18-23(21-10-4-1-5-11-21)22-12-6-2-7-13-22)36-29(37-30(25)39)31(43)33-14-17-38-15-8-3-9-16-38/h1-2,4-7,10-13,20,23-24,26-27,32,40-42H,3,8-9,14-19H2,(H,33,43)(H,34,36,37)/t24-,26-,27-,32-/m1/s1
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20.1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50255363
PNG
(CHEMBL517995 | N1-{(+/-)-4'-[(6''-amino-4''-methyl...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1
Show InChI InChI=1S/C21H31N5/c1-16-11-19(26-21(22)12-16)13-18-14-24-15-20(18)25-10-9-23-8-7-17-5-3-2-4-6-17/h2-6,11-12,18,20,23-25H,7-10,13-15H2,1H3,(H2,22,26)/t18-,20+/m0/s1
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24n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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25n/an/an/an/an/an/an/an/a



University of California, Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)


Article DOI: 10.1021/bi1013479
BindingDB Entry DOI: 10.7270/Q2KS6Q51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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25n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis


J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50352520
PNG
(CHEMBL1824857)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1
Show InChI InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19?,20+/m1/s1
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26n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay


J Med Chem 54: 6399-403 (2011)


Article DOI: 10.1021/jm200411j
BindingDB Entry DOI: 10.7270/Q2TX3FRR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50389799
PNG
(CHEMBL2070508)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCCC1
Show InChI InChI=1S/C15H20N6O4/c16-12-8-13(18-5-17-12)21(6-19-8)15-10(23)9(22)11(25-15)14(24)20-7-3-1-2-4-7/h5-7,9-11,15,22-23H,1-4H2,(H,20,24)(H2,16,17,18)/t9-,10+,11-,15+/m0/s1
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27n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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27n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from A2A adenosine receptor expressed in rat striatal membranes after 30 mins by liquid scintillation counting


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50364056
PNG
(CHEMBL1950662)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1
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34n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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34n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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35n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50312520
PNG
(6-(((3S,4S)/(3R,4R)-4-(2-(2-Fluoro-2-(3-fluorophen...)
Show SMILES Cc1cc(N)nc(CC2CNCC2OCCNCC(F)c2cccc(F)c2)c1
Show InChI InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)
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36n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay


Bioorg Med Chem Lett 20: 554-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.086
BindingDB Entry DOI: 10.7270/Q20G3K86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50341683
PNG
(4-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenet...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)
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38n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis


J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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38n/an/an/an/an/an/an/an/a



University of California, Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)


Article DOI: 10.1021/bi1013479
BindingDB Entry DOI: 10.7270/Q2KS6Q51
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50364046
PNG
(CHEMBL1950666)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1
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40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50389798
PNG
(CHEMBL2070507)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1
Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
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43n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50429229
PNG
(CHEMBL2332793)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1
Show InChI InChI=1S/C22H29FN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19-,20+,21+/m1/s1
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46n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay


Bioorg Med Chem 21: 1333-43 (2013)


Article DOI: 10.1016/j.bmc.2012.12.019
BindingDB Entry DOI: 10.7270/Q20G3MG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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49n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis


J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50163015
PNG
((2R,3R,4S,5R)-2-[6-(2,2-Diphenyl-ethylamino)-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)ncnc12
Show InChI InChI=1S/C24H25N5O4/c30-12-18-20(31)21(32)24(33-18)29-14-28-19-22(26-13-27-23(19)29)25-11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,17-18,20-21,24,30-32H,11-12H2,(H,25,26,27)/t18-,20-,21-,24-/m1/s1
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49.9n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to A2A adenosine receptor


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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50n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50364054
PNG
(CHEMBL1950660)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](CCCN=C(N)N)C(O)=O)cc3)nc12
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20+,21-,22+,26-/m1/s1
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50n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...


J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389796
PNG
(CHEMBL1235128)
Show SMILES CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
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50n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50389797
PNG
(CHEMBL261482)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
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50n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis


J Med Chem 55: 4297-308 (2012)


Article DOI: 10.1021/jm300095s
BindingDB Entry DOI: 10.7270/Q21C1XXC
More data for this
Ligand-Target Pair
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