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Compile Data Set for Download or QSAR

Found 1335 hits with Last Name = 'giannini' and Initial = 'g'   
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 A1 receptor


(BOVINE)
BDBM50196014
PNG
(3-(2-(trifluoromethyl)benzyl)-N-cyclopentyl-5-phen...)
Show SMILES FC(F)(F)c1ccccc1Cn1nnc2c(NC3CCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C23H21F3N6/c24-23(25,26)18-13-7-4-10-16(18)14-32-22-19(30-31-32)21(27-17-11-5-6-12-17)28-20(29-22)15-8-2-1-3-9-15/h1-4,7-10,13,17H,5-6,11-12,14H2,(H,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196002
PNG
(3-(2-fluorobenzyl)-N-cyclohexyl-5-phenyl-3H-[1,2,3...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC3CCCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C23H23FN6/c24-19-14-8-7-11-17(19)15-30-23-20(28-29-30)22(25-18-12-5-2-6-13-18)26-21(27-23)16-9-3-1-4-10-16/h1,3-4,7-11,14,18H,2,5-6,12-13,15H2,(H,25,26,27)
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1.15n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196009
PNG
(3-benzyl-N-cyclohexyl-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES C(c1ccccc1)n1nnc2c(NC3CCCCC3)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C24H25N5/c1-4-10-18(11-5-1)17-29-24-23(27-28-29)22(25-20-14-8-3-9-15-20)16-21(26-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,16,20H,3,8-9,14-15,17H2,(H,25,26)
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1.60n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195990
PNG
(3-(2-fluorobenzyl)-5-phenyl-N-propyl-3H-[1,2,3]tri...)
Show SMILES CCCNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H19FN6/c1-2-12-22-19-17-20(24-18(23-19)14-8-4-3-5-9-14)27(26-25-17)13-15-10-6-7-11-16(15)21/h3-11H,2,12-13H2,1H3,(H,22,23,24)
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3.20n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195996
PNG
(3-(3-(2-fluorobenzyl)-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES OCCCNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H19FN6O/c21-16-10-5-4-9-15(16)13-27-20-17(25-26-27)19(22-11-6-12-28)23-18(24-20)14-7-2-1-3-8-14/h1-5,7-10,28H,6,11-13H2,(H,22,23,24)
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3.70n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196018
PNG
(3-(2-fluorobenzyl)-N-butyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES CCCCNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C21H21FN6/c1-2-3-13-23-20-18-21(25-19(24-20)15-9-5-4-6-10-15)28(27-26-18)14-16-11-7-8-12-17(16)22/h4-12H,2-3,13-14H2,1H3,(H,23,24,25)
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4.30n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195995
PNG
(1-(3-(2-fluorobenzyl)-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES CC(O)CNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H19FN6O/c1-13(28)11-22-19-17-20(24-18(23-19)14-7-3-2-4-8-14)27(26-25-17)12-15-9-5-6-10-16(15)21/h2-10,13,28H,11-12H2,1H3,(H,22,23,24)
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4.80n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195992
PNG
(3-benzyl-N-cyclobutyl-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES C(c1ccccc1)n1nnc2c(NC3CCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C21H20N6/c1-3-8-15(9-4-1)14-27-21-18(25-26-27)20(22-17-12-7-13-17)23-19(24-21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,22,23,24)
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5n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196015
PNG
(3-(2-(trifluoromethyl)benzyl)-N-butyl-5-phenyl-3H-...)
Show SMILES CCCCNc1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)-c1ccccc1
Show InChI InChI=1S/C22H21F3N6/c1-2-3-13-26-20-18-21(28-19(27-20)15-9-5-4-6-10-15)31(30-29-18)14-16-11-7-8-12-17(16)22(23,24)25/h4-12H,2-3,13-14H2,1H3,(H,26,27,28)
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6.5n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196003
PNG
(3-(2-fluorobenzyl)-N-cyclopentyl-5-phenyl-3H-[1,2,...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC3CCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C22H21FN6/c23-18-13-7-4-10-16(18)14-29-22-19(27-28-29)21(24-17-11-5-6-12-17)25-20(26-22)15-8-2-1-3-9-15/h1-4,7-10,13,17H,5-6,11-12,14H2,(H,24,25,26)
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6.70n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196030
PNG
(3-(2-(trifluoromethyl)benzyl)-N-cyclohexyl-5-pheny...)
Show SMILES FC(F)(F)c1ccccc1Cn1nnc2c(NC3CCCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C24H23F3N6/c25-24(26,27)19-14-8-7-11-17(19)15-33-23-20(31-32-33)22(28-18-12-5-2-6-13-18)29-21(30-23)16-9-3-1-4-10-16/h1,3-4,7-11,14,18H,2,5-6,12-13,15H2,(H,28,29,30)
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6.80n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195999
PNG
(1-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyri...)
Show SMILES CC(O)CNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H20N6O/c1-14(27)12-21-19-17-20(23-18(22-19)16-10-6-3-7-11-16)26(25-24-17)13-15-8-4-2-5-9-15/h2-11,14,27H,12-13H2,1H3,(H,21,22,23)
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7.5n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196020
PNG
(3-(2-(trifluoromethyl)benzyl)-N-cyclopropyl-5-phen...)
Show SMILES FC(F)(F)c1ccccc1Cn1nnc2c(NC3CC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C21H17F3N6/c22-21(23,24)16-9-5-4-8-14(16)12-30-20-17(28-29-30)19(25-15-10-11-15)26-18(27-20)13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,25,26,27)
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7.80n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196011
PNG
(3-(2-chlorobenzyl)-N-cyclopentyl-5-phenyl-3H-[1,2,...)
Show SMILES Clc1ccccc1Cn1nnc2c(NC3CCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C22H21ClN6/c23-18-13-7-4-10-16(18)14-29-22-19(27-28-29)21(24-17-11-5-6-12-17)25-20(26-22)15-8-2-1-3-9-15/h1-4,7-10,13,17H,5-6,11-12,14H2,(H,24,25,26)
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9n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196022
PNG
(3-benzyl-N-cyclopentyl-5-phenyl-3H-[1,2,3]triazolo...)
Show SMILES C(c1ccccc1)n1nnc2c(NC3CCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C22H22N6/c1-3-9-16(10-4-1)15-28-22-19(26-27-28)21(23-18-13-7-8-14-18)24-20(25-22)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,23,24,25)
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11n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195997
PNG
(3-(2-chlorobenzyl)-N-cyclopropyl-5-phenyl-3H-[1,2,...)
Show SMILES Clc1ccccc1Cn1nnc2c(NC3CC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C20H17ClN6/c21-16-9-5-4-8-14(16)12-27-20-17(25-26-27)19(22-15-10-11-15)23-18(24-20)13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,22,23,24)
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11n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196010
PNG
(3-(2-fluorobenzyl)-N-ethyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES CCNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H17FN6/c1-2-21-18-16-19(23-17(22-18)13-8-4-3-5-9-13)26(25-24-16)12-14-10-6-7-11-15(14)20/h3-11H,2,12H2,1H3,(H,21,22,23)
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11n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196012
PNG
(3-benzyl-N-butyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d...)
Show SMILES CCCCNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C21H22N6/c1-2-3-14-22-20-18-21(24-19(23-20)17-12-8-5-9-13-17)27(26-25-18)15-16-10-6-4-7-11-16/h4-13H,2-3,14-15H2,1H3,(H,22,23,24)
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11n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195994
PNG
(3-benzyl-N-cyclopropyl-5-phenyl-3H-[1,2,3]triazolo...)
Show SMILES C(c1ccccc1)n1nnc2c(NC3CC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C20H18N6/c1-3-7-14(8-4-1)13-26-20-17(24-25-26)19(21-16-11-12-16)22-18(23-20)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,21,22,23)
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11.3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196023
PNG
(3-benzyl-N-hexyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d...)
Show SMILES CCCCCCNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C23H26N6/c1-2-3-4-11-16-24-22-20-23(26-21(25-22)19-14-9-6-10-15-19)29(28-27-20)17-18-12-7-5-8-13-18/h5-10,12-15H,2-4,11,16-17H2,1H3,(H,24,25,26)
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13.2n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196026
PNG
(3-(2-(trifluoromethyl)benzyl)-N-methyl-5-phenyl-3H...)
Show SMILES CNc1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H15F3N6/c1-23-17-15-18(25-16(24-17)12-7-3-2-4-8-12)28(27-26-15)11-13-9-5-6-10-14(13)19(20,21)22/h2-10H,11H2,1H3,(H,23,24,25)
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14.9n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195998
PNG
(3-(2-fluorobenzyl)-N-cyclopropyl-5-phenyl-3H-[1,2,...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC3CC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C20H17FN6/c21-16-9-5-4-8-14(16)12-27-20-17(25-26-27)19(22-15-10-11-15)23-18(24-20)13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,22,23,24)
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15n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196007
PNG
(3-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyri...)
Show SMILES OCCCNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H20N6O/c27-13-7-12-21-19-17-20(23-18(22-19)16-10-5-2-6-11-16)26(25-24-17)14-15-8-3-1-4-9-15/h1-6,8-11,27H,7,12-14H2,(H,21,22,23)
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21.4n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195993
PNG
(3-(2-chlorobenzyl)-N-cyclobutyl-5-phenyl-3H-[1,2,3...)
Show SMILES Clc1ccccc1Cn1nnc2c(NC3CCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C21H19ClN6/c22-17-12-5-4-9-15(17)13-28-21-18(26-27-28)20(23-16-10-6-11-16)24-19(25-21)14-7-2-1-3-8-14/h1-5,7-9,12,16H,6,10-11,13H2,(H,23,24,25)
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24n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196024
PNG
(3-(2-fluorobenzyl)-N-hexyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES CCCCCCNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C23H25FN6/c1-2-3-4-10-15-25-22-20-23(27-21(26-22)17-11-6-5-7-12-17)30(29-28-20)16-18-13-8-9-14-19(18)24/h5-9,11-14H,2-4,10,15-16H2,1H3,(H,25,26,27)
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25n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196019
PNG
(3-(2-fluorobenzyl)-N-methyl-5-phenyl-3H-[1,2,3]tri...)
Show SMILES CNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C18H15FN6/c1-20-17-15-18(22-16(21-17)12-7-3-2-4-8-12)25(24-23-15)11-13-9-5-6-10-14(13)19/h2-10H,11H2,1H3,(H,20,21,22)
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25n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196016
PNG
(3-(2-chlorobenzyl)-N-hexyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES CCCCCCNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C23H25ClN6/c1-2-3-4-10-15-25-22-20-23(27-21(26-22)17-11-6-5-7-12-17)30(29-28-20)16-18-13-8-9-14-19(18)24/h5-9,11-14H,2-4,10,15-16H2,1H3,(H,25,26,27)
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31n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196013
PNG
(1-(3-(2-chlorobenzyl)-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES CC(O)CNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H19ClN6O/c1-13(28)11-22-19-17-20(24-18(23-19)14-7-3-2-4-8-14)27(26-25-17)12-15-9-5-6-10-16(15)21/h2-10,13,28H,11-12H2,1H3,(H,22,23,24)
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32n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196029
PNG
(3-(3-(2-chlorobenzyl)-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES OCCCNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H19ClN6O/c21-16-10-5-4-9-15(16)13-27-20-17(25-26-27)19(22-11-6-12-28)23-18(24-20)14-7-2-1-3-8-14/h1-5,7-10,28H,6,11-13H2,(H,22,23,24)
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33n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196006
PNG
(3-(2-chlorobenzyl)-N-cyclohexyl-5-phenyl-3H-[1,2,3...)
Show SMILES Clc1ccccc1Cn1nnc2c(NC3CCCCC3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C23H23ClN6/c24-19-14-8-7-11-17(19)15-30-23-20(28-29-30)22(25-18-12-5-2-6-13-18)26-21(27-23)16-9-3-1-4-10-16/h1,3-4,7-11,14,18H,2,5-6,12-13,15H2,(H,25,26,27)
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34n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196025
PNG
(3-benzyl-5-phenyl-N-propyl-3H-[1,2,3]triazolo[4,5-...)
Show SMILES CCCNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H20N6/c1-2-13-21-19-17-20(23-18(22-19)16-11-7-4-8-12-16)26(25-24-17)14-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,21,22,23)
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37n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196000
PNG
(2-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyri...)
Show SMILES OCCNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H18N6O/c26-12-11-20-18-16-19(22-17(21-18)15-9-5-2-6-10-15)25(24-23-16)13-14-7-3-1-4-8-14/h1-10,26H,11-13H2,(H,20,21,22)
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38n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196005
PNG
(2-(3-(2-fluorobenzyl)-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES OCCNc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H17FN6O/c20-15-9-5-4-8-14(15)12-26-19-16(24-25-26)18(21-10-11-27)22-17(23-19)13-6-2-1-3-7-13/h1-9,27H,10-12H2,(H,21,22,23)
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54n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196008
PNG
(3-(2-chlorobenzyl)-N-butyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES CCCCNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C21H21ClN6/c1-2-3-13-23-20-18-21(25-19(24-20)15-9-5-4-6-10-15)28(27-26-18)14-16-11-7-8-12-17(16)22/h4-12H,2-3,13-14H2,1H3,(H,23,24,25)
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79n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196004
PNG
(3-benzyl-N-ethyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d...)
Show SMILES CCNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H18N6/c1-2-20-18-16-19(22-17(21-18)15-11-7-4-8-12-15)25(24-23-16)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,20,21,22)
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91n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196027
PNG
(3-(2-chlorobenzyl)-5-phenyl-N-propyl-3H-[1,2,3]tri...)
Show SMILES CCCNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C20H19ClN6/c1-2-12-22-19-17-20(24-18(23-19)14-8-4-3-5-9-14)27(26-25-17)13-15-10-6-7-11-16(15)21/h3-11H,2,12-13H2,1H3,(H,22,23,24)
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101n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196028
PNG
(2-(3-(2-chlorobenzyl)-5-phenyl-3H-[1,2,3]triazolo[...)
Show SMILES OCCNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H17ClN6O/c20-15-9-5-4-8-14(15)12-26-19-16(24-25-26)18(21-10-11-27)22-17(23-19)13-6-2-1-3-7-13/h1-9,27H,10-12H2,(H,21,22,23)
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116n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50195991
PNG
(3-(3-(2-(trifluoromethyl)benzyl)-5-phenyl-3H-[1,2,...)
Show SMILES OCCCNc1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)-c1ccccc1
Show InChI InChI=1S/C21H19F3N6O/c22-21(23,24)16-10-5-4-9-15(16)13-30-20-17(28-29-30)19(25-11-6-12-31)26-18(27-20)14-7-2-1-3-8-14/h1-5,7-10,31H,6,11-13H2,(H,25,26,27)
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147n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196017
PNG
(3-(2-chlorobenzyl)-N-methyl-5-phenyl-3H-[1,2,3]tri...)
Show SMILES CNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C18H15ClN6/c1-20-17-15-18(22-16(21-17)12-7-3-2-4-8-12)25(24-23-15)11-13-9-5-6-10-14(13)19/h2-10H,11H2,1H3,(H,20,21,22)
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191n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196001
PNG
(3-benzyl-N-methyl-5-phenyl-3H-[1,2,3]triazolo[4,5-...)
Show SMILES CNc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C18H16N6/c1-19-17-15-18(21-16(20-17)14-10-6-3-7-11-14)24(23-22-15)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,19,20,21)
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353n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50196021
PNG
(3-(2-chlorobenzyl)-N-ethyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES CCNc1nc(nc2n(Cc3ccccc3Cl)nnc12)-c1ccccc1
Show InChI InChI=1S/C19H17ClN6/c1-2-21-18-16-19(23-17(22-18)13-8-4-3-5-9-13)26(25-24-16)12-14-10-6-7-11-15(14)20/h3-11H,2,12H2,1H3,(H,21,22,23)
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463n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor


Eur J Med Chem 42: 1-9 (2007)


Article DOI: 10.1016/j.ejmech.2006.08.014
BindingDB Entry DOI: 10.7270/Q28C9VW9
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 0.0820n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta5 integrin receptor


J Med Chem 49: 1808-17 (2006)


Article DOI: 10.1021/jm0511334
BindingDB Entry DOI: 10.7270/Q2G160FD
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta5 integrin receptor


J Med Chem 49: 1808-17 (2006)


Article DOI: 10.1021/jm0511334
BindingDB Entry DOI: 10.7270/Q2G160FD
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308730
PNG
(4-((2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H38N8O9/c28-27(29)30-11-5-9-16-23(41)31-14-20(36)32-19(13-22(39)40)26(44)35-18(12-15-6-2-1-3-7-15)25(43)34-17(24(42)33-16)8-4-10-21(37)38/h1-3,6-7,16-19H,4-5,8-14H2,(H,31,41)(H,32,36)(H,33,42)(H,34,43)(H,35,44)(H,37,38)(H,39,40)(H4,28,29,30)/t16-,17-,18+,19-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308728
PNG
(1-(4-((5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-c1ccc(-[#6]-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](-[#8])=O)cc1 |r|
Show InChI InChI=1S/C38H51N9O13/c39-38(40)41-12-4-7-26-34(54)43-20-29(48)44-28(18-31(50)51)35(55)46-27(17-23-5-2-1-3-6-23)36(56)47-33(37(57)45-26)25-10-8-24(9-11-25)19-42-30(49)21-59-15-13-58-14-16-60-22-32(52)53/h1-3,5-6,8-11,26-28,33H,4,7,12-22H2,(H,42,49)(H,43,54)(H,44,48)(H,45,57)(H,46,55)(H,47,56)(H,50,51)(H,52,53)(H4,39,40,41)/t26-,27+,28-,33?/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308726
PNG
(2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopr...)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccccc4c(\[#6]=[#7]/[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6@@H]-4-[#7]-[#6](=O)-[#6@@H](-[#6]-c5ccccc5)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-4=O)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C50H58N12O13/c1-2-50(73)32-21-38-42-30(25-62(38)47(71)31(32)26-74-48(50)72)29(28-12-6-7-13-33(28)58-42)23-56-75-19-18-53-39(63)16-8-14-35-44(68)59-34(15-9-17-54-49(51)52)43(67)55-24-40(64)57-37(22-41(65)66)46(70)61-36(45(69)60-35)20-27-10-4-3-5-11-27/h3-7,10-13,21,23,34-37,73H,2,8-9,14-20,22,24-26H2,1H3,(H,53,63)(H,55,67)(H,57,64)(H,59,68)(H,60,69)(H,61,70)(H,65,66)(H4,51,52,54)/b56-23-/t34-,35-,36+,37-,50-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.400n/an/an/an/an/an/a



R&D Sigma-Tau SpA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 19: 2346-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.029
BindingDB Entry DOI: 10.7270/Q2154GX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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