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PubMed code 11133073

Compile data set for download or QSAR
Found 12 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


(Homo sapiens (Human))
BDBM50090647
PNG
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)
Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50451157
PNG
(CHEMBL2114249)
Show SMILES C[C@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50451156
PNG
(CHEMBL2111563)
Show SMILES C[C@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m1/s1
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13n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50218551
PNG
(CHEMBL2112365)
Show SMILES C[C@@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m0/s1
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30n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound against recombinant human Alpha-1A adrenergic receptor using [125I]-HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50451157
PNG
(CHEMBL2114249)
Show SMILES C[C@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m1/s1
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48n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50451156
PNG
(CHEMBL2111563)
Show SMILES C[C@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m1/s1
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74n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50218551
PNG
(CHEMBL2112365)
Show SMILES C[C@@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m0/s1
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76n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound against recombinant human Alpha-1B adrenergic receptor using [125I]-HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50451157
PNG
(CHEMBL2114249)
Show SMILES C[C@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m1/s1
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92n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50090647
PNG
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)
Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1
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119n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50090647
PNG
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)
Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1
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122n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50451156
PNG
(CHEMBL2111563)
Show SMILES C[C@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m1/s1
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193n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50218551
PNG
(CHEMBL2112365)
Show SMILES C[C@@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m0/s1
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2.53E+5n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay


Bioorg Med Chem Lett 10: 2705-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00524-2
BindingDB Entry DOI: 10.7270/Q2ZW1K5X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%