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Compile Data Set for Download or QSAR

Found 5 hits with Last Name = 'zorn' and Initial = 'ja'   
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))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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Article
PubMed
2n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory constant against human adenosne A3 receptor


J Med Chem 50: 65-73 (2007)


Article DOI: 10.1021/jm061045z
BindingDB Entry DOI: 10.7270/Q2TD9Z40
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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3n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory constant aganist human adenosine A1 receptor


J Med Chem 50: 65-73 (2007)


Article DOI: 10.1021/jm061045z
BindingDB Entry DOI: 10.7270/Q2TD9Z40
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50202002
PNG
(2-amino-4-(2-chlorophenyl)-6-(2-(diethylamino)ethy...)
Show SMILES CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N |(30.4,-.59,;29.07,-1.36,;29.07,-2.9,;30.41,-3.67,;31.74,-2.89,;27.74,-3.68,;26.41,-2.92,;26.41,-1.38,;25.07,-.61,;23.74,-1.38,;22.4,-.61,;21.07,-1.38,;22.41,.93,;21.07,1.7,;19.74,2.48,;23.73,1.7,;23.73,3.24,;22.39,4,;22.38,5.54,;23.72,6.32,;25.05,5.55,;25.06,4.01,;26.39,3.24,;25.07,.94,;26.4,1.72,;27.73,2.49,)|
Show InChI InChI=1S/C19H20ClN5S/c1-3-25(4-2)9-10-26-19-15(12-22)17(14(11-21)18(23)24-19)13-7-5-6-8-16(13)20/h5-8H,3-4,9-10H2,1-2H3,(H2,23,24)
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590n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory constant aganist human adenosine A1 receptor


J Med Chem 50: 65-73 (2007)


Article DOI: 10.1021/jm061045z
BindingDB Entry DOI: 10.7270/Q2TD9Z40
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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680n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory constant against human adenosine A2a receptor


J Med Chem 50: 65-73 (2007)


Article DOI: 10.1021/jm061045z
BindingDB Entry DOI: 10.7270/Q2TD9Z40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50326058
PNG
(CHEMBL1242213 | N-(3-(imidazo[1,2-a]pyridin-2-yl)p...)
Show SMILES COc1cccc2cc(C(=O)Nc3cccc(c3)-c3cn4ccccc4n3)c(=O)oc12
Show InChI InChI=1S/C24H17N3O4/c1-30-20-9-5-7-16-13-18(24(29)31-22(16)20)23(28)25-17-8-4-6-15(12-17)19-14-27-11-3-2-10-21(27)26-19/h2-14H,1H3,(H,25,28)
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mature Caspase3


Nat Chem Biol 6: 179-188 (2010)


Article DOI: 10.1038/nchembio.318
BindingDB Entry DOI: 10.7270/Q25Q4W9Q
More data for this
Ligand-Target Pair