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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50047881   
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
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
UniProtKB/SwissProt

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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
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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195264
PNG
(CHEMBL3957222)
Show SMILES COc1ccc2[nH]c3CN4CCc5cc(OC)c(OCc6ccccc6)cc5C4Cc3c2c1
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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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195273
PNG
(CHEMBL3948551)
Show SMILES Oc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
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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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50195280
PNG
(CHEMBL3984249)
Show SMILES COc1cccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c12
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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 [H][C@@]12Cc3c(CN1CCc1cc4OCOc4cc21)[nH]c1ccc(OC)cc31 |r|
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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))
BDBM50195272
PNG
(CHEMBL3938121)
Show SMILES Fc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1
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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))
BDBM50195265
PNG
(CHEMBL3932187)
Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5CC4c3cc2O1
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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 [H][C@@]12Cc3c(CN1CCc1cc4OCOc4cc21)[nH]c1ccccc31 |r|
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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))
BDBM50195267
PNG
(CHEMBL3952204)
Show SMILES COc1ccc2c3CC4N(CCc5cc6OCOc6cc45)Cc3[nH]c2c1
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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))
BDBM50195283
PNG
(CHEMBL3968227)
Show SMILES CCCOc1cc2C3Cc4c(CN3CCc2cc1OC)[nH]c1ccc(OC)cc41
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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
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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