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PubMed code 27709945

Compile data set for download or QSAR
Found 62 hits of Enzyme Inhibition Constant Data   
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


(Rattus norvegicus (Rat))
BDBM50203122
PNG
(5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1...)
Show SMILES COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC
Show InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
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PubMed
1.12E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]-BE2254 from Wistar rat alpha1A adrenoceptor after 20 mins


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50195270
PNG
(CHEMBL3904484)
Show SMILES COc1cc2CCN3Cc4c(O)c(OC)cc(Cl)c4C[C@H]3c2cc1O
Show InChI InChI=1S/C19H20ClNO4/c1-24-17-5-10-3-4-21-9-13-12(6-15(21)11(10)7-16(17)22)14(20)8-18(25-2)19(13)23/h5,7-8,15,22-23H,3-4,6,9H2,1-2H3/t15-/m0/s1
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1.38E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]-BE2254 from Wistar rat alpha1A adrenoceptor after 20 mins


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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2.24E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]-BE2254 from Wistar rat alpha1A adrenoceptor after 20 mins


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50195274
PNG
(CHEMBL3892879)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1A adrenoceptor in Sprague-Dawley rat urethra assessed as inhibition of norepinephrine-induced smooth muscle contraction ...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1A adrenoceptor in Sprague-Dawley rat urethra assessed as inhibition of norepinephrine-induced smooth muscle contraction ...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195274
PNG
(CHEMBL3892879)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195275
PNG
(CHEMBL3916182)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50195275
PNG
(CHEMBL3916182)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a 45n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1A adrenoceptor in Sprague-Dawley rat urethra assessed as inhibition of norepinephrine-induced smooth muscle contraction ...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195271
PNG
(CHEMBL3937032)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5C[C@H]4c3cc2O1
Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2/t18-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1B adrenoceptor in Sprague-Dawley rat aorta assessed as inhibition of norepinephrine-induced smooth muscle contraction af...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 116n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195264
PNG
(CHEMBL3957222)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc(OC)c(OCc6ccccc6)cc5C4Cc3c2c1
Show InChI InChI=1S/C28H28N2O3/c1-31-20-8-9-24-22(13-20)23-14-26-21-15-28(33-17-18-6-4-3-5-7-18)27(32-2)12-19(21)10-11-30(26)16-25(23)29-24/h3-9,12-13,15,26,29H,10-11,14,16-17H2,1-2H3
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n/an/a 125n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195265
PNG
(CHEMBL3932187)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5CC4c3cc2O1
Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2
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n/an/a 125n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50031720
PNG
((Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-p...)
Show SMILES CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
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n/an/a 200n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195280
PNG
(CHEMBL3984249)
Show SMILES COc1cccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c12
Show InChI InChI=1S/C21H20N2O3/c1-24-18-4-2-3-15-21(18)14-8-17-13-9-20-19(25-11-26-20)7-12(13)5-6-23(17)10-16(14)22-15/h2-4,7,9,17,22H,5-6,8,10-11H2,1H3
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n/an/a 202n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195283
PNG
(CHEMBL3968227)
Show SMILES CCCOc1cc2C3Cc4c(CN3CCc2cc1OC)[nH]c1ccc(OC)cc41
Show InChI InChI=1S/C24H28N2O3/c1-4-9-29-24-13-17-15(10-23(24)28-3)7-8-26-14-21-19(12-22(17)26)18-11-16(27-2)5-6-20(18)25-21/h5-6,10-11,13,22,25H,4,7-9,12,14H2,1-3H3
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n/an/a 225n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195274
PNG
(CHEMBL3892879)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1
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n/an/a 251n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195272
PNG
(CHEMBL3938121)
Show SMILES Fc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C20H17FN2O2/c21-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-23(18)9-17(15)22-16/h1-2,5-6,8,18,22H,3-4,7,9-10H2
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n/an/a 254n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195273
PNG
(CHEMBL3948551)
Show SMILES Oc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C20H18N2O3/c23-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-22(18)9-17(15)21-16/h1-2,5-6,8,18,21,23H,3-4,7,9-10H2
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n/an/a 403n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195268
PNG
(CHEMBL3946997)
Show SMILES C1Oc2cc3CC4N(CCc5cc6OCOc6cc45)Cc3cc2O1
Show InChI InChI=1S/C19H17NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h4-7,15H,1-3,8-10H2
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n/an/a 462n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195278
PNG
(CHEMBL3908813)
Show SMILES COc1ccc2C3Cc4c(CN3CCc2c1)[nH]c1ccccc41
Show InChI InChI=1S/C20H20N2O/c1-23-14-6-7-15-13(10-14)8-9-22-12-19-17(11-20(15)22)16-4-2-3-5-18(16)21-19/h2-7,10,20-21H,8-9,11-12H2,1H3
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n/an/a 552n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195267
PNG
(CHEMBL3952204)
Show SMILES COc1ccc2c3CC4N(CCc5cc6OCOc6cc45)Cc3[nH]c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-14-16-8-19-15-9-21-20(25-11-26-21)6-12(15)4-5-23(19)10-18(16)22-17(14)7-13/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a 594n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195264
PNG
(CHEMBL3957222)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc(OC)c(OCc6ccccc6)cc5C4Cc3c2c1
Show InChI InChI=1S/C28H28N2O3/c1-31-20-8-9-24-22(13-20)23-14-26-21-15-28(33-17-18-6-4-3-5-7-18)27(32-2)12-19(21)10-11-30(26)16-25(23)29-24/h3-9,12-13,15,26,29H,10-11,14,16-17H2,1-2H3
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n/an/a 641n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50195274
PNG
(CHEMBL3892879)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1B adrenoceptor in Sprague-Dawley rat aorta assessed as inhibition of norepinephrine-induced smooth muscle contraction af...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50195275
PNG
(CHEMBL3916182)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1B adrenoceptor in Sprague-Dawley rat aorta assessed as inhibition of norepinephrine-induced smooth muscle contraction af...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195273
PNG
(CHEMBL3948551)
Show SMILES Oc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C20H18N2O3/c23-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-22(18)9-17(15)21-16/h1-2,5-6,8,18,21,23H,3-4,7,9-10H2
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n/an/a 1.46E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195269
PNG
(CHEMBL3985901)
Show SMILES Cn1c2CN3CCc4cc5OCOc5cc4C3Cc2c2ccccc12
Show InChI InChI=1S/C21H20N2O2/c1-22-17-5-3-2-4-14(17)16-9-18-15-10-21-20(24-12-25-21)8-13(15)6-7-23(18)11-19(16)22/h2-5,8,10,18H,6-7,9,11-12H2,1H3
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n/an/a 1.47E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195266
PNG
(CHEMBL3895460)
Show SMILES Fc1ccc2c3CC4N(CCc5cc6OCOc6cc45)Cc3[nH]c2c1
Show InChI InChI=1S/C20H17FN2O2/c21-12-1-2-13-15-7-18-14-8-20-19(24-10-25-20)5-11(14)3-4-23(18)9-17(15)22-16(13)6-12/h1-2,5-6,8,18,22H,3-4,7,9-10H2
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n/an/a 2.06E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195282
PNG
(CHEMBL3958316)
Show SMILES CCCCOc1cc2C3Cc4c(CN3CCc2cc1OC)[nH]c1ccc(OC)cc41
Show InChI InChI=1S/C25H30N2O3/c1-4-5-10-30-25-14-18-16(11-24(25)29-3)8-9-27-15-22-20(13-23(18)27)19-12-17(28-2)6-7-21(19)26-22/h6-7,11-12,14,23,26H,4-5,8-10,13,15H2,1-3H3
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n/an/a 2.29E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195281
PNG
(CHEMBL3967696)
Show SMILES C(Oc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1)c1ccccc1
Show InChI InChI=1S/C27H24N2O3/c1-2-4-17(5-3-1)15-30-19-6-7-23-21(11-19)22-12-25-20-13-27-26(31-16-32-27)10-18(20)8-9-29(25)14-24(22)28-23/h1-7,10-11,13,25,28H,8-9,12,14-16H2
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n/an/a 2.88E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195305
PNG
(CHEMBL3953156)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m1/s1
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n/an/a 3.19E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195275
PNG
(CHEMBL3916182)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a 4.04E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50429047
PNG
((-)-Tetrahydroberberine | CANADINE)
Show SMILES COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC
Show InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195276
PNG
(CHEMBL3984336)
Show SMILES [Cl-].COc1ccc2Cc3[n+](Cc2c1OC)ccc1cc(OC)c(OC)cc31
Show InChI InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-8,10-11H,9,12H2,1-4H3;1H/q+1;/p-1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195264
PNG
(CHEMBL3957222)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc(OC)c(OCc6ccccc6)cc5C4Cc3c2c1
Show InChI InChI=1S/C28H28N2O3/c1-31-20-8-9-24-22(13-20)23-14-26-21-15-28(33-17-18-6-4-3-5-7-18)27(32-2)12-19(21)10-11-30(26)16-25(23)29-24/h3-9,12-13,15,26,29H,10-11,14,16-17H2,1-2H3
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n/an/a 7.93E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195272
PNG
(CHEMBL3938121)
Show SMILES Fc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C20H17FN2O2/c21-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-23(18)9-17(15)22-16/h1-2,5-6,8,18,22H,3-4,7,9-10H2
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n/an/a 8.39E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195284
PNG
(CHEMBL3904395)
Show SMILES COc1ccc2C3Cc4c([nH]c5ccccc45)C(C)N3CCc2c1
Show InChI InChI=1S/C21H22N2O/c1-13-21-18(17-5-3-4-6-19(17)22-21)12-20-16-8-7-15(24-2)11-14(16)9-10-23(13)20/h3-8,11,13,20,22H,9-10,12H2,1-2H3
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n/an/a 8.67E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195273
PNG
(CHEMBL3948551)
Show SMILES Oc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C20H18N2O3/c23-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-22(18)9-17(15)21-16/h1-2,5-6,8,18,21,23H,3-4,7,9-10H2
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n/an/a 9.17E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195267
PNG
(CHEMBL3952204)
Show SMILES COc1ccc2c3CC4N(CCc5cc6OCOc6cc45)Cc3[nH]c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-14-16-8-19-15-9-21-20(25-11-26-21)6-12(15)4-5-23(19)10-18(16)22-17(14)7-13/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195272
PNG
(CHEMBL3938121)
Show SMILES Fc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C20H17FN2O2/c21-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-23(18)9-17(15)22-16/h1-2,5-6,8,18,22H,3-4,7,9-10H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195275
PNG
(CHEMBL3916182)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195271
PNG
(CHEMBL3937032)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5C[C@H]4c3cc2O1
Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2/t18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195265
PNG
(CHEMBL3932187)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5CC4c3cc2O1
Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195274
PNG
(CHEMBL3892879)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195271
PNG
(CHEMBL3937032)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5C[C@H]4c3cc2O1
Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2/t18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195279
PNG
(CHEMBL3913401)
Show SMILES COc1ccc(cc1)C1N2CCc3cc(OC)ccc3C2Cc2c1[nH]c1ccccc21
Show InChI InChI=1S/C27H26N2O2/c1-30-19-9-7-17(8-10-19)27-26-23(22-5-3-4-6-24(22)28-26)16-25-21-12-11-20(31-2)15-18(21)13-14-29(25)27/h3-12,15,25,27-28H,13-14,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195280
PNG
(CHEMBL3984249)
Show SMILES COc1cccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c12
Show InChI InChI=1S/C21H20N2O3/c1-24-18-4-2-3-15-21(18)14-8-17-13-9-20-19(25-11-26-20)7-12(13)5-6-23(17)10-16(14)22-15/h2-4,7,9,17,22H,5-6,8,10-11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195265
PNG
(CHEMBL3932187)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5CC4c3cc2O1
Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195280
PNG
(CHEMBL3984249)
Show SMILES COc1cccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c12
Show InChI InChI=1S/C21H20N2O3/c1-24-18-4-2-3-15-21(18)14-8-17-13-9-20-19(25-11-26-20)7-12(13)5-6-23(17)10-16(14)22-15/h2-4,7,9,17,22H,5-6,8,10-11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50195283
PNG
(CHEMBL3968227)
Show SMILES CCCOc1cc2C3Cc4c(CN3CCc2cc1OC)[nH]c1ccc(OC)cc41
Show InChI InChI=1S/C24H28N2O3/c1-4-9-29-24-13-17-15(10-23(24)28-3)7-8-26-14-21-19(12-22(17)26)18-11-16(27-2)5-6-20(18)25-21/h5-6,10-11,13,22,25H,4,7-9,12,14H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195285
PNG
(CHEMBL3977758)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc(OCc6ccccc6)c(OC)cc5C4Cc3c2c1
Show InChI InChI=1S/C28H28N2O3/c1-31-20-8-9-24-22(13-20)23-14-26-21-15-27(32-2)28(33-17-18-6-4-3-5-7-18)12-19(21)10-11-30(26)16-25(23)29-24/h3-9,12-13,15,26,29H,10-11,14,16-17H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195283
PNG
(CHEMBL3968227)
Show SMILES CCCOc1cc2C3Cc4c(CN3CCc2cc1OC)[nH]c1ccc(OC)cc41
Show InChI InChI=1S/C24H28N2O3/c1-4-9-29-24-13-17-15(10-23(24)28-3)7-8-26-14-21-19(12-22(17)26)18-11-16(27-2)5-6-20(18)25-21/h5-6,10-11,13,22,25H,4,7-9,12,14H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195267
PNG
(CHEMBL3952204)
Show SMILES COc1ccc2c3CC4N(CCc5cc6OCOc6cc45)Cc3[nH]c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-14-16-8-19-15-9-21-20(25-11-26-21)6-12(15)4-5-23(19)10-18(16)22-17(14)7-13/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50195277
PNG
(CHEMBL3970747)
Show SMILES CCC1N2CCc3cc4OCOc4cc3C2Cc2c1[nH]c1ccccc21
Show InChI InChI=1S/C22H22N2O2/c1-2-18-22-16(14-5-3-4-6-17(14)23-22)10-19-15-11-21-20(25-12-26-21)9-13(15)7-8-24(18)19/h3-6,9,11,18-19,23H,2,7-8,10,12H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
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UniChem

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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50195274
PNG
(CHEMBL3892879)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5[C@@H]4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1
KEGG

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n/an/a 1.32E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50195275
PNG
(CHEMBL3916182)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.65E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 9489-9502 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01217
BindingDB Entry DOI: 10.7270/Q2TB18VD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%