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PubMed code 1956038

Compile data set for download or QSAR
Found 21 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
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406466
PNG
(CHEMBL111697)
Show SMILES CC(C)(C)NCC(O)COCC1CNC(N1)=Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C17H26Cl2N4O2/c1-17(2,3)21-8-12(24)10-25-9-11-7-20-16(22-11)23-15-13(18)5-4-6-14(15)19/h4-6,11-12,21,24H,7-10H2,1-3H3,(H2,20,22,23)
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n/an/an/a 1.02E+3n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50406463
PNG
(CHEMBL323176)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C18H27Cl2N5O2/c1-11(25-27-10-13(26)9-23-18(2,3)4)12-7-14(19)16(15(20)8-12)24-17-21-5-6-22-17/h7-8,13,23,26H,5-6,9-10H2,1-4H3,(H2,21,22,24)/b25-11+
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n/an/an/a 7.94E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-2 adrenergic receptor from guinea pig trachea.


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406464
PNG
(CHEMBL111694)
Show SMILES CC(C)(C)NCC(O)COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)
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n/an/an/a 5.01E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406464
PNG
(CHEMBL111694)
Show SMILES CC(C)(C)NCC(O)COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)
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n/an/an/a>1.00E+5n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria


Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50406463
PNG
(CHEMBL323176)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C18H27Cl2N5O2/c1-11(25-27-10-13(26)9-23-18(2,3)4)12-7-14(19)16(15(20)8-12)24-17-21-5-6-22-17/h7-8,13,23,26H,5-6,9-10H2,1-4H3,(H2,21,22,24)/b25-11+
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n/an/an/a 7.94E+3n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50406463
PNG
(CHEMBL323176)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C18H27Cl2N5O2/c1-11(25-27-10-13(26)9-23-18(2,3)4)12-7-14(19)16(15(20)8-12)24-17-21-5-6-22-17/h7-8,13,23,26H,5-6,9-10H2,1-4H3,(H2,21,22,24)/b25-11+
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n/an/an/a 7.94E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-2 adrenergic receptor from guinea pig trachea.


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50405278
PNG
(FALINTOLOL)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)C1CC1
Show InChI InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+
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n/an/an/a 10n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria


Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50406465
PNG
(CHEMBL111090)
Show SMILES CC(Oc1c(Cl)cc(cc1Cl)C(\C)=N\OCC(O)CNC(C)(C)C)C1=NCCN1
Show InChI InChI=1S/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/b26-12+
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n/an/an/a 3.98E+3n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406466
PNG
(CHEMBL111697)
Show SMILES CC(C)(C)NCC(O)COCC1CNC(N1)=Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C17H26Cl2N4O2/c1-17(2,3)21-8-12(24)10-25-9-11-7-20-16(22-11)23-15-13(18)5-4-6-14(15)19/h4-6,11-12,21,24H,7-10H2,1-3H3,(H2,20,22,23)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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n/an/an/a 3.98E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406465
PNG
(CHEMBL111090)
Show SMILES CC(Oc1c(Cl)cc(cc1Cl)C(\C)=N\OCC(O)CNC(C)(C)C)C1=NCCN1
Show InChI InChI=1S/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/b26-12+
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n/an/an/a 1.48E+3n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50405278
PNG
(FALINTOLOL)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)C1CC1
Show InChI InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+
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n/an/an/a 10n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406463
PNG
(CHEMBL323176)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C18H27Cl2N5O2/c1-11(25-27-10-13(26)9-23-18(2,3)4)12-7-14(19)16(15(20)8-12)24-17-21-5-6-22-17/h7-8,13,23,26H,5-6,9-10H2,1-4H3,(H2,21,22,24)/b25-11+
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n/an/an/a 2.51E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria


Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50406463
PNG
(CHEMBL323176)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C18H27Cl2N5O2/c1-11(25-27-10-13(26)9-23-18(2,3)4)12-7-14(19)16(15(20)8-12)24-17-21-5-6-22-17/h7-8,13,23,26H,5-6,9-10H2,1-4H3,(H2,21,22,24)/b25-11+
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n/an/an/a 1.26E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406465
PNG
(CHEMBL111090)
Show SMILES CC(Oc1c(Cl)cc(cc1Cl)C(\C)=N\OCC(O)CNC(C)(C)C)C1=NCCN1
Show InChI InChI=1S/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/b26-12+
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n/an/an/a 1.45E+3n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria


Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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n/an/an/a 257n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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n/an/an/a 6.31E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria


Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50406464
PNG
(CHEMBL111694)
Show SMILES CC(C)(C)NCC(O)COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)
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Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50406463
PNG
(CHEMBL323176)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C18H27Cl2N5O2/c1-11(25-27-10-13(26)9-23-18(2,3)4)12-7-14(19)16(15(20)8-12)24-17-21-5-6-22-17/h7-8,13,23,26H,5-6,9-10H2,1-4H3,(H2,21,22,24)/b25-11+
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n/an/an/a 5.01E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50406465
PNG
(CHEMBL111090)
Show SMILES CC(Oc1c(Cl)cc(cc1Cl)C(\C)=N\OCC(O)CNC(C)(C)C)C1=NCCN1
Show InChI InChI=1S/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/b26-12+
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n/an/an/a 1.58E+4n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-2 adrenergic receptor from guinea pig trachea.


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50405278
PNG
(FALINTOLOL)
Show SMILES C\C(=N/OCC(O)CNC(C)(C)C)C1CC1
Show InChI InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+
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n/an/an/a 12.6n/an/an/an/an/a



Institut de Pharmacologie (UA 589 CNRS)

Curated by ChEMBL


Assay Description
The compound was tested for beta-adrenergic activity against Beta-2 adrenergic receptor from guinea pig trachea.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%