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Compile Data Set for Download or QSAR

Found 4926 hits with Last Name = 'fan' and Initial = 'j'   
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))
BDBM50082842
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-3-{3-[4-(2-nitro-...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1[N+]([O-])=O |c:4|
Show InChI InChI=1S/C27H30F2N6O6/c1-17-23(25(36)41-2)24(18-8-9-19(28)20(29)16-18)34(27(38)31-17)26(37)30-10-5-11-32-12-14-33(15-13-32)21-6-3-4-7-22(21)35(39)40/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,30,37)(H,31,38)
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0.0100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50193861
PNG
(5-chloro-N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimet...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)
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0.0440n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082851
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-3-{3-[(R)-2-methy...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(C[C@H]1C)c1ccccc1[N+]([O-])=O |c:4|
Show InChI InChI=1S/C28H32F2N6O6/c1-17-16-34(22-7-4-5-8-23(22)36(40)41)14-13-33(17)12-6-11-31-27(38)35-25(19-9-10-20(29)21(30)15-19)24(26(37)42-3)18(2)32-28(35)39/h4-5,7-10,15,17,25H,6,11-14,16H2,1-3H3,(H,31,38)(H,32,39)/t17-,25?/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249120
PNG
(CHEMBL472967 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C22H18Cl2FN5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)
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0.0600n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM19023
PNG
(1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
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0.0800n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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0.0800n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082858
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1ccc(F)cc1F)C(=O)OC |t:2|
Show InChI InChI=1S/C29H34F2N6O5/c1-3-22-24(27(39)42-2)25(19-10-9-18(30)17-21(19)31)37(29(41)34-22)28(40)33-11-6-12-35-13-15-36(16-14-35)23-8-5-4-7-20(23)26(32)38/h4-5,7-10,17,25H,3,6,11-16H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082856
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C29H34F2N6O6/c1-42-17-22-24(27(39)43-2)25(18-8-9-20(30)21(31)16-18)37(29(41)34-22)28(40)33-10-5-11-35-12-14-36(15-13-35)23-7-4-3-6-19(23)26(32)38/h3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082857
PNG
(4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-ethoxy-phenyl)-...)
Show SMILES CCOc1ccccc1N1CCN(CCCNC(=O)N2C(C(C(=O)OC)=C(C)NC2=O)c2ccc(F)c(F)c2)CC1 |t:26|
Show InChI InChI=1S/C29H35F2N5O5/c1-4-41-24-9-6-5-8-23(24)35-16-14-34(15-17-35)13-7-12-32-28(38)36-26(20-10-11-21(30)22(31)18-20)25(27(37)40-3)19(2)33-29(36)39/h5-6,8-11,18,26H,4,7,12-17H2,1-3H3,(H,32,38)(H,33,39)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082797
PNG
(4-(3,4-Difluoro-phenyl)-3-[3-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C(=O)OC)c1ccccc1 |c:4|
Show InChI InChI=1S/C30H34F2N4O6/c1-19-24(26(37)41-2)25(20-10-11-22(31)23(32)18-20)36(29(40)34-19)28(39)33-14-7-15-35-16-12-30(13-17-35,27(38)42-3)21-8-5-4-6-9-21/h4-6,8-11,18,25H,7,12-17H2,1-3H3,(H,33,39)(H,34,40)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082852
PNG
(4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxy-phenyl)...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1OC |c:4|
Show InChI InChI=1S/C28H33F2N5O5/c1-18-24(26(36)40-3)25(19-9-10-20(29)21(30)17-19)35(28(38)32-18)27(37)31-11-6-12-33-13-15-34(16-14-33)22-7-4-5-8-23(22)39-2/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,31,37)(H,32,38)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082792
PNG
(4-Benzo[1,2,5]oxadiazol-5-yl-3-[3-(4-methoxycarbon...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc2nonc2c1)C(=O)NCCCN1CCC(CC1)(C(=O)OC)c1ccccc1 |c:4|
Show InChI InChI=1S/C30H34N6O7/c1-19-24(26(37)41-2)25(20-10-11-22-23(18-20)34-43-33-22)36(29(40)32-19)28(39)31-14-7-15-35-16-12-30(13-17-35,27(38)42-3)21-8-5-4-6-9-21/h4-6,8-11,18,25H,7,12-17H2,1-3H3,(H,31,39)(H,32,40)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082837
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1cc(F)c(F)cc1F)C(=O)OC |t:3|
Show InChI InChI=1S/C29H33F3N6O6/c1-43-16-22-24(27(40)44-2)25(18-14-20(31)21(32)15-19(18)30)38(29(42)35-22)28(41)34-8-5-9-36-10-12-37(13-11-36)23-7-4-3-6-17(23)26(33)39/h3-4,6-7,14-15,25H,5,8-13,16H2,1-2H3,(H2,33,39)(H,34,41)(H,35,42)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249423
PNG
(CHEMBL515919 | N-(2-(5-chloropyridin-2-ylcarbamoyl...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2F)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)
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0.105n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249298
PNG
(BEVYXXA | CHEMBL512351 | N-(5-chloropyridin-2-yl)-...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
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0.117n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082841
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C(N)=O |c:4|
Show InChI InChI=1S/C28H32F2N6O5/c1-17-23(26(38)41-2)24(18-8-9-20(29)21(30)16-18)36(28(40)33-17)27(39)32-10-5-11-34-12-14-35(15-13-34)22-7-4-3-6-19(22)25(31)37/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)
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0.120n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM30369
PNG
(piperidinyl glycine derivative, 24f)
Show SMILES CCOc1ccc(cc1)-c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)C)C(O)=O |r|
Show InChI InChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1
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0.190 -54.9 0.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082790
PNG
(1-(3-{[5-Carbamoyl-4-ethyl-6-(4-nitro-phenyl)-2-ox...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(cc1)[N+]([O-])=O)C(N)=O |t:2|
Show InChI InChI=1S/C30H36N6O7/c1-3-23-24(26(31)37)25(20-10-12-22(13-11-20)36(41)42)35(29(40)33-23)28(39)32-16-7-17-34-18-14-30(15-19-34,27(38)43-2)21-8-5-4-6-9-21/h4-6,8-13,25H,3,7,14-19H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)
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0.190n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of human


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082794
PNG
(1-(3-{[5-Carbamoyl-6-(2,4-difluoro-phenyl)-4-ethyl...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(F)cc1F)C(N)=O |t:2|
Show InChI InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(21-11-10-20(31)18-22(21)32)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)19-8-5-4-6-9-19/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082790
PNG
(1-(3-{[5-Carbamoyl-4-ethyl-6-(4-nitro-phenyl)-2-ox...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(cc1)[N+]([O-])=O)C(N)=O |t:2|
Show InChI InChI=1S/C30H36N6O7/c1-3-23-24(26(31)37)25(20-10-12-22(13-11-20)36(41)42)35(29(40)33-23)28(39)32-16-7-17-34-18-14-30(15-19-34,27(38)43-2)21-8-5-4-6-9-21/h4-6,8-13,25H,3,7,14-19H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082790
PNG
(1-(3-{[5-Carbamoyl-4-ethyl-6-(4-nitro-phenyl)-2-ox...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(cc1)[N+]([O-])=O)C(N)=O |t:2|
Show InChI InChI=1S/C30H36N6O7/c1-3-23-24(26(31)37)25(20-10-12-22(13-11-20)36(41)42)35(29(40)33-23)28(39)32-16-7-17-34-18-14-30(15-19-34,27(38)43-2)21-8-5-4-6-9-21/h4-6,8-13,25H,3,7,14-19H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082784
PNG
(1-(3-{[5-Carbamoyl-6-(3,4-difluoro-phenyl)-4-ethyl...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(N)=O |t:2|
Show InChI InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
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Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082839
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-3-{3-[(S)-2-methy...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(C[C@@H]1C)c1ccccc1[N+]([O-])=O |c:4|
Show InChI InChI=1S/C28H32F2N6O6/c1-17-16-34(22-7-4-5-8-23(22)36(40)41)14-13-33(17)12-6-11-31-27(38)35-25(19-9-10-20(29)21(30)15-19)24(26(37)42-3)18(2)32-28(35)39/h4-5,7-10,15,17,25H,6,11-14,16H2,1-3H3,(H,31,38)(H,32,39)/t17-,25?/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082840
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phe...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1 |c:4|
Show InChI InChI=1S/C27H31F2N5O4/c1-18-23(25(35)38-2)24(19-9-10-21(28)22(29)17-19)34(27(37)31-18)26(36)30-11-6-12-32-13-15-33(16-14-32)20-7-4-3-5-8-20/h3-5,7-10,17,24H,6,11-16H2,1-2H3,(H,30,36)(H,31,37)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082784
PNG
(1-(3-{[5-Carbamoyl-6-(3,4-difluoro-phenyl)-4-ethyl...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(N)=O |t:2|
Show InChI InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082861
PNG
(3-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propylca...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1Cl |c:4|
Show InChI InChI=1S/C27H30ClF2N5O4/c1-17-23(25(36)39-2)24(18-8-9-20(29)21(30)16-18)35(27(38)32-17)26(37)31-10-5-11-33-12-14-34(15-13-33)22-7-4-3-6-19(22)28/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,31,37)(H,32,38)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082784
PNG
(1-(3-{[5-Carbamoyl-6-(3,4-difluoro-phenyl)-4-ethyl...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(N)=O |t:2|
Show InChI InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity radioligand


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082798
PNG
(4-(2,4-Difluoro-phenyl)-3-[3-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)cc1F)C(=O)NCCCN1CCC(CC1)(C(=O)OC)c1ccccc1 |c:4|
Show InChI InChI=1S/C30H34F2N4O6/c1-19-24(26(37)41-2)25(22-11-10-21(31)18-23(22)32)36(29(40)34-19)28(39)33-14-7-15-35-16-12-30(13-17-35,27(38)42-3)20-8-5-4-6-9-20/h4-6,8-11,18,25H,7,12-17H2,1-3H3,(H,33,39)(H,34,40)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082847
PNG
(4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxycarbonyl...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C(=O)OC |c:4|
Show InChI InChI=1S/C29H33F2N5O6/c1-18-24(27(38)42-3)25(19-9-10-21(30)22(31)17-19)36(29(40)33-18)28(39)32-11-6-12-34-13-15-35(16-14-34)23-8-5-4-7-20(23)26(37)41-2/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,32,39)(H,33,40)
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0.200n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082784
PNG
(1-(3-{[5-Carbamoyl-6-(3,4-difluoro-phenyl)-4-ethyl...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(N)=O |t:2|
Show InChI InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
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0.210n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of human


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082841
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C(N)=O |c:4|
Show InChI InChI=1S/C28H32F2N6O5/c1-17-23(26(38)41-2)24(18-8-9-20(29)21(30)16-18)36(28(40)33-17)27(39)32-10-5-11-34-12-14-35(15-13-34)22-7-4-3-6-19(22)25(31)37/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)
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0.260n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.280 -54.0 0.300n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082801
PNG
(3-[3-(4-Methoxycarbonyl-4-phenyl-piperidin-1-yl)-p...)
Show SMILES CCOC(=O)C1=C(C)NC(=O)N(C1c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(C(=O)OC)c1ccccc1 |c:5|
Show InChI InChI=1S/C31H37N5O8/c1-4-44-27(37)25-21(2)33-30(40)35(26(25)22-11-13-24(14-12-22)36(41)42)29(39)32-17-8-18-34-19-15-31(16-20-34,28(38)43-3)23-9-6-5-7-10-23/h5-7,9-14,26H,4,8,15-20H2,1-3H3,(H,32,39)(H,33,40)
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0.300n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082860
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1cc(F)c(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C(N)=O |c:4|
Show InChI InChI=1S/C28H31F3N6O5/c1-16-22(26(39)42-2)24(17-14-19(29)23(31)20(30)15-17)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)21-7-4-3-6-18(21)25(32)38/h3-4,6-7,14-15,24H,5,8-13H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
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0.300n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082859
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-o-t...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C |c:4|
Show InChI InChI=1S/C28H33F2N5O4/c1-18-7-4-5-8-23(18)34-15-13-33(14-16-34)12-6-11-31-27(37)35-25(20-9-10-21(29)22(30)17-20)24(26(36)39-3)19(2)32-28(35)38/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,31,37)(H,32,38)
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0.300n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.330n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity was determined for the alpha-1D adrenergic receptor


J Med Chem 41: 5320-33 (1999)


Article DOI: 10.1021/jm980506g
BindingDB Entry DOI: 10.7270/Q2R78DCS
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50369386
PNG
(CHEMBL608327)
Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3Cl)ncnc12 |r|
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-3-2-4-9(20)10(8)19/h2-4,6-7,12-14,18,27-28H,5H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18?/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.


J Med Chem 41: 3174-85 (1998)


Article DOI: 10.1021/jm980147p
BindingDB Entry DOI: 10.7270/Q2765G10
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.330n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1D adrenergic receptor (h alpha-1d)


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50366618
PNG
(CHEMBL448620 | SNAP-5089)
Show SMILES COC(=O)C1C(C(C(=O)NCCCN2CCC(CC2)(c2ccccc2)c2ccccc2)=C(C)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:36,t:33|
Show InChI InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,32-33H,10,19-24H2,1-3H3,(H,37,41)
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0.350n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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0.400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2b adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50366618
PNG
(CHEMBL448620 | SNAP-5089)
Show SMILES COC(=O)C1C(C(C(=O)NCCCN2CCC(CC2)(c2ccccc2)c2ccccc2)=C(C)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:36,t:33|
Show InChI InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,32-33H,10,19-24H2,1-3H3,(H,37,41)
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0.400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082862
PNG
(5-Acetyl-4-methyl-2-oxo-6-(3,4,5-trifluoro-phenyl)...)
Show SMILES CC(=O)C1=C(C)NC(=O)N(C1c1cc(F)c(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C(N)=O |c:3|
Show InChI InChI=1S/C28H31F3N6O4/c1-16-23(17(2)38)25(18-14-20(29)24(31)21(30)15-18)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)22-7-4-3-6-19(22)26(32)39/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H2,32,39)(H,33,40)(H,34,41)
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0.400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50084996
PNG
(1-(3-{[4-(3,4-Difluoro-phenyl)-2,5-dioxo-1,2,5,7-t...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)N2C(C3=C(COC3=O)NC2=O)c2ccc(F)c(F)c2)CC1)c1ccccc1 |t:16|
Show InChI InChI=1S/C29H30F2N4O6/c1-40-26(37)29(19-6-3-2-4-7-19)10-14-34(15-11-29)13-5-12-32-27(38)35-24(18-8-9-20(30)21(31)16-18)23-22(33-28(35)39)17-41-25(23)36/h2-4,6-9,16,24H,5,10-15,17H2,1H3,(H,32,38)(H,33,39)
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0.400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 10: 175-8 (2000)


BindingDB Entry DOI: 10.7270/Q2N29W5M
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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0.5n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2b adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat straitum tissue after 20 mins by scintillation counting


Eur J Med Chem 46: 4474-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.022
BindingDB Entry DOI: 10.7270/Q2Z0395D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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0.5n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2B adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082790
PNG
(1-(3-{[5-Carbamoyl-4-ethyl-6-(4-nitro-phenyl)-2-ox...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(cc1)[N+]([O-])=O)C(N)=O |t:2|
Show InChI InChI=1S/C30H36N6O7/c1-3-23-24(26(31)37)25(20-10-12-22(13-11-20)36(41)42)35(29(40)33-23)28(39)32-16-7-17-34-18-14-30(15-19-34,27(38)43-2)21-8-5-4-6-9-21/h4-6,8-13,25H,3,7,14-19H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)
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0.5n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4764-77 (1999)


BindingDB Entry DOI: 10.7270/Q2W959W2
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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0.530 -52.4 3.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
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