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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'nicolini' and Initial = 'b'   
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
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.224n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282204
PNG
(CHEMBL4161165)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)c1ccco1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m0/s1
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0.282n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM86731
PNG
(CAS_74191-85-8 | Doxazosin | UK 33,274)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Show InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
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0.324n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282204
PNG
(CHEMBL4161165)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)c1ccco1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m0/s1
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0.331n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.407n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282202
PNG
(CHEMBL4163587)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC1=CC(=O)c2ccccc2C1=O |r,t:25|
Show InChI InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m0/s1
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0.525n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.589n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM86731
PNG
(CAS_74191-85-8 | Doxazosin | UK 33,274)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Show InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
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0.631n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Compound was measured for the apparent inhibition constant at pepsin


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282204
PNG
(CHEMBL4161165)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)c1ccco1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m0/s1
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0.631n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM86731
PNG
(CAS_74191-85-8 | Doxazosin | UK 33,274)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Show InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
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0.776n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282202
PNG
(CHEMBL4163587)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC1=CC(=O)c2ccccc2C1=O |r,t:25|
Show InChI InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282202
PNG
(CHEMBL4163587)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC1=CC(=O)c2ccccc2C1=O |r,t:25|
Show InChI InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282203
PNG
(CHEMBL4160032)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21-/m0/s1
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7.40n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282203
PNG
(CHEMBL4160032)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21-/m0/s1
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13n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282206
PNG
(CHEMBL4170675)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m0/s1
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18n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282197
PNG
(CHEMBL4171491)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC1=CC(=O)c2ccccc2C1=O |r,t:25|
Show InChI InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m1/s1
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25n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282201
PNG
(CHEMBL4163810)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m0/s1
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28n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Compound was measured for the apparent inhibition constant at pepsin


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282203
PNG
(CHEMBL4160032)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21-/m0/s1
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33n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282197
PNG
(CHEMBL4171491)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC1=CC(=O)c2ccccc2C1=O |r,t:25|
Show InChI InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m1/s1
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34n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282205
PNG
(CHEMBL4171710)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)c1ccco1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m1/s1
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37n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282205
PNG
(CHEMBL4171710)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)c1ccco1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m1/s1
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43n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282198
PNG
(CHEMBL4159468)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21-/m1/s1
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47n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282206
PNG
(CHEMBL4170675)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m0/s1
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49n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282201
PNG
(CHEMBL4163810)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m0/s1
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55n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282206
PNG
(CHEMBL4170675)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](C1)NC(=O)[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m0/s1
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63n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282199
PNG
(CHEMBL4174168)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m1/s1
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102n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282205
PNG
(CHEMBL4171710)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)c1ccco1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m1/s1
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110n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282197
PNG
(CHEMBL4171491)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC1=CC(=O)c2ccccc2C1=O |r,t:25|
Show InChI InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m1/s1
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120n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282199
PNG
(CHEMBL4174168)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m1/s1
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178n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity towards Thromboxane A2/ Prostaglandin H2 receptor in human platelet membranes using [125I]- as the radioligand.


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282201
PNG
(CHEMBL4163810)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m0/s1
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191n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282198
PNG
(CHEMBL4159468)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21-/m1/s1
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295n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50282200
PNG
(CHEMBL4167693)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m1/s1
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316n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50282200
PNG
(CHEMBL4167693)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m1/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Compound was measured for the apparent inhibition constant at pepsin


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282200
PNG
(CHEMBL4167693)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m1/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282199
PNG
(CHEMBL4174168)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m1/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50282198
PNG
(CHEMBL4159468)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCC[C@H](C1)NC(=O)[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21-/m1/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins


Eur J Med Chem 136: 259-269 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.003
BindingDB Entry DOI: 10.7270/Q2W95CQN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 36n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...


Eur J Med Chem 117: 283-91 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.002
BindingDB Entry DOI: 10.7270/Q2V126QC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50174346
PNG
(CHEMBL3809045)
Show SMILES Brc1cccc(Nc2ncnc3ccc(cc23)N=C=S)c1
Show InChI InChI=1S/C15H9BrN4S/c16-10-2-1-3-12(6-10)20-15-13-7-11(19-9-21)4-5-14(13)17-8-18-15/h1-8H,(H,17,18,20)
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n/an/a 880n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...


Eur J Med Chem 117: 283-91 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.002
BindingDB Entry DOI: 10.7270/Q2V126QC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3294
PNG
(4-Anilinoquinazoline deriv. 45 | 4-N-(3-bromopheny...)
Show SMILES Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
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n/an/a 6.10E+3n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...


Eur J Med Chem 117: 283-91 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.002
BindingDB Entry DOI: 10.7270/Q2V126QC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50073654
PNG
(4-(Methylsulfinyl)Butyl Isothiocyanate | CHEBI:478...)
Show SMILES C[S+]([O-])CCCCN=C=S
Show InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
PDB
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n/an/a 9.00E+3n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...


Eur J Med Chem 117: 283-91 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.002
BindingDB Entry DOI: 10.7270/Q2V126QC
More data for this
Ligand-Target Pair