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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50013561   
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-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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0.0940n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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0.160n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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0.340n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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0.730n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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1.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50131888
PNG
(4-[2-(4-{3-[(3-Methyl-4-oxo-2-phenyl-4H-chromene-8...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
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1.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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1.5n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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1.60n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131888
PNG
(4-[2-(4-{3-[(3-Methyl-4-oxo-2-phenyl-4H-chromene-8...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
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1.80n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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2.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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3.5n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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3.90n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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3.90n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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4.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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4.70n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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5.90n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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6.5n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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7.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))
BDBM50131888
PNG
(4-[2-(4-{3-[(3-Methyl-4-oxo-2-phenyl-4H-chromene-8...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
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15.9n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131888
PNG
(4-[2-(4-{3-[(3-Methyl-4-oxo-2-phenyl-4H-chromene-8...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
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20.4n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair