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Compile Data Set for Download or QSAR

Found 966 hits with Last Name = 'o''malley' and Initial = 'ss'   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156449
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)C3=NCCN3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H28ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,17-18,28H,13-16,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo rec...


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to rhesus monkey Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156451
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES CN1CCN=C1c1ccc(CCNC(=O)C[C@H]2N(c3cc(Cl)ccc3NC2=O)S(=O)(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C32H30ClN5O4S/c1-37-17-16-35-31(37)23-8-6-21(7-9-23)14-15-34-30(39)20-29-32(40)36-27-13-11-25(33)19-28(27)38(29)43(41,42)26-12-10-22-4-2-3-5-24(22)18-26/h2-13,18-19,29H,14-17,20H2,1H3,(H,34,39)(H,36,40)/t29-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Oryctolagus cuniculus)
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to rabbit Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090035
PNG
(4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-22(25(33-27(34)37)18-3-6-23(29)24(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,16-17,25H,2,7-12H2,1H3,(H,32,36)(H,33,37)/t25-/m1/s1
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0.0680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090023
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N
Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156448
PNG
(CHEMBL185811 | N-{2-[4-(1H-Imidazol-2-yl)-phenyl]-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C31H27N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,17-19,28H,15-16,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156450
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)-c3ncc[nH]3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H26ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,15-18,28H,13-14,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090032
PNG
((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090010
PNG
(4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090042
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H30F3N5O3/c1-39-16-24-25(26(35-28(38)34-24)18-3-6-22(30)23(31)14-18)27(37)33-9-2-10-36-11-7-17(8-12-36)21-5-4-20(29)13-19(21)15-32/h3-6,13-14,17,25-26H,2,7-12,16H2,1H3,(H,33,37)(H,35,38)/t25?,26-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090019
PNG
(4-(3,4-Difluoro-phenyl)-3,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)C(C)=NC1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,24-25H,3,10-15H2,1-2H3,(H,31,35)/t24?,25-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090036
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)(C#N)c1ccccc1C#N
Show InChI InChI=1S/C27H26F2N6O2/c28-22-7-6-18(14-23(22)29)24-20(16-33-26(37)34-24)25(36)32-10-3-11-35-12-8-27(17-31,9-13-35)21-5-2-1-4-19(21)15-30/h1-2,4-7,14,16,20,24H,3,8-13H2,(H,32,36)(H,34,37)/t20?,24-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090015
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1
Show InChI InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,24-25H,2,7-12H2,1H3,(H,32,36)(H,34,37)/t24?,25-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090025
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1(CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1)C#N
Show InChI InChI=1S/C26H26F3N5O2/c27-19-5-3-18(4-6-19)26(16-30)8-12-34(13-9-26)11-1-10-31-24(35)20-15-32-25(36)33-23(20)17-2-7-21(28)22(29)14-17/h2-7,14-15,20,23H,1,8-13H2,(H,31,35)(H,33,36)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
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
Binding affinity of the compound towards Alpha1A human adrenergic receptors, using [125I]-HEAT as radioligand.


J Med Chem 43: 2775-8 (2000)


Article DOI: 10.1021/jm000085e
BindingDB Entry DOI: 10.7270/Q2PZ582K
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090031
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090017
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(32-27(36)33(17)2)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090027
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090016
PNG
(4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N
Show InChI InChI=1S/C28H27F3N6O2/c1-36-16-21(25(35-27(36)39)18-3-6-23(30)24(31)14-18)26(38)34-9-2-10-37-11-7-28(17-33,8-12-37)22-5-4-20(29)13-19(22)15-32/h3-6,13-14,16,25H,2,7-12H2,1H3,(H,34,38)(H,35,39)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090339
PNG
((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...)
Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N
Show InChI InChI=1S/C28H29F3N4O2/c1-17-27(23(15-26(36)34-17)19-3-6-24(30)25(31)14-19)28(37)33-9-2-10-35-11-7-18(8-12-35)22-5-4-21(29)13-20(22)16-32/h3-6,13-14,18,23H,2,7-12,15H2,1H3,(H,33,37)(H,34,36)/t23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro antagonism at Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 10: 1625-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00696-4
BindingDB Entry DOI: 10.7270/Q2445KQK
More data for this
Ligand-Target Pair
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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0.230n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity towards Alpha1A dog adrenergic receptors, using [125I]HEAT as radioligand.


J Med Chem 43: 2775-8 (2000)


Article DOI: 10.1021/jm000085e
BindingDB Entry DOI: 10.7270/Q2PZ582K
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091723
PNG
((S)-3-{(1R,3S)-3-[4-(2-Cyano-phenyl)-piperidin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@@H](C2)N2CCC(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C32H35F2N5O5/c1-43-18-27-28(30(40)44-2)29(20-7-10-25(33)26(34)15-20)39(32(42)37-27)31(41)36-22-8-9-23(16-22)38-13-11-19(12-14-38)24-6-4-3-5-21(24)17-35/h3-7,10,15,19,22-23,29H,8-9,11-14,16,18H2,1-2H3,(H,36,41)(H,37,42)/t22-,23+,29+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


Article DOI: 10.1016/s0960-894x(00)00374-7
BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243173
PNG
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)
Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090014
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1
Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090012
PNG
(4-(3,4-Difluoro-phenyl)-1,3-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](N(C)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N
Show InChI InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)/t26-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
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)


Article DOI: 10.1016/s0960-894x(99)00484-9
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
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)


Article DOI: 10.1016/s0960-894x(99)00484-9
BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
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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0.360n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity towards Alpha1A rat adrenergic receptors, using [125I]HEAT as radioligand.


J Med Chem 43: 2775-8 (2000)


Article DOI: 10.1021/jm000085e
BindingDB Entry DOI: 10.7270/Q2PZ582K
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091720
PNG
((S)-3-[(1R,3R)-3-(4-Cyano-4-phenyl-piperidin-1-yl)...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@H](C2)N2CCC(CC2)(C#N)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C32H35F2N5O5/c1-43-18-26-27(29(40)44-2)28(20-8-11-24(33)25(34)16-20)39(31(42)37-26)30(41)36-22-9-10-23(17-22)38-14-12-32(19-35,13-15-38)21-6-4-3-5-7-21/h3-8,11,16,22-23,28H,9-10,12-15,17-18H2,1-2H3,(H,36,41)(H,37,42)/t22-,23-,28+/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


Article DOI: 10.1016/s0960-894x(00)00374-7
BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091725
PNG
((S)-4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@H](C2)N2CCC(CC2)c2ccccn2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C30H35F2N5O5/c1-41-17-25-26(28(38)42-2)27(19-6-9-22(31)23(32)15-19)37(30(40)35-25)29(39)34-20-7-8-21(16-20)36-13-10-18(11-14-36)24-5-3-4-12-33-24/h3-6,9,12,15,18,20-21,27H,7-8,10-11,13-14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t20-,21-,27+/m1/s1
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0.380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


Article DOI: 10.1016/s0960-894x(00)00374-7
BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090029
PNG
(4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H30F3N5O2/c1-18-24(25(34-27(38)35(18)2)19-4-9-22(30)23(31)16-19)26(37)33-12-3-13-36-14-10-28(17-32,11-15-36)20-5-7-21(29)8-6-20/h4-9,16,25H,3,10-15H2,1-2H3,(H,33,37)(H,34,38)/t25-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090020
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C26H29F3N4O2/c1-16-23(24(32-26(35)31-16)19-5-8-21(28)22(29)15-19)25(34)30-11-2-12-33-13-9-18(10-14-33)17-3-6-20(27)7-4-17/h3-8,15,18,23-24H,2,9-14H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210360
PNG
(CHEMBL234096 | N-(2-((4-cyano-4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-6-3-11-31-20(18)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-5-17(16)23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34)
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0.400n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091717
PNG
((S)-4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@@H](C2)N2CCC(CC2)c2ccccn2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C30H35F2N5O5/c1-41-17-25-26(28(38)42-2)27(19-6-9-22(31)23(32)15-19)37(30(40)35-25)29(39)34-20-7-8-21(16-20)36-13-10-18(11-14-36)24-5-3-4-12-33-24/h3-6,9,12,15,18,20-21,27H,7-8,10-11,13-14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t20-,21+,27+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


Article DOI: 10.1016/s0960-894x(00)00374-7
BindingDB Entry DOI: 10.7270/Q2KH0NWK
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
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)


Article DOI: 10.1016/s0960-894x(99)00484-9
BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090332
PNG
((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...)
Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H30F3N3O2/c1-17-26(22(16-25(34)32-17)20-5-8-23(29)24(30)15-20)27(35)31-11-2-12-33-13-9-19(10-14-33)18-3-6-21(28)7-4-18/h3-8,15,19,22H,2,9-14,16H2,1H3,(H,31,35)(H,32,34)/t22-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro antagonism at Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 10: 1625-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00696-4
BindingDB Entry DOI: 10.7270/Q2445KQK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090037
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H31F2N5O3/c1-38-17-24-25(26(34-28(37)33-24)19-7-8-22(29)23(30)15-19)27(36)32-11-4-12-35-13-9-18(10-14-35)21-6-3-2-5-20(21)16-31/h2-3,5-8,15,18,25-26H,4,9-14,17H2,1H3,(H,32,36)(H,34,37)/t25?,26-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091718
PNG
((S)-3-{(1S,3R)-3-[4-(2-Cyano-phenyl)-piperazin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@H]2CC[C@H](C2)N2CCN(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C31H34F2N6O5/c1-43-18-25-27(29(40)44-2)28(19-7-10-23(32)24(33)15-19)39(31(42)36-25)30(41)35-21-8-9-22(16-21)37-11-13-38(14-12-37)26-6-4-3-5-20(26)17-34/h3-7,10,15,21-22,28H,8-9,11-14,16,18H2,1-2H3,(H,35,41)(H,36,42)/t21-,22+,28-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


Article DOI: 10.1016/s0960-894x(00)00374-7
BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090013
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccn1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C26H31F2N5O3/c1-36-16-22-23(24(32-26(35)31-22)18-6-7-19(27)20(28)15-18)25(34)30-11-4-12-33-13-8-17(9-14-33)21-5-2-3-10-29-21/h2-3,5-7,10,15,17,23-24H,4,8-9,11-14,16H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


Article DOI: 10.1021/jm990612y
BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091726
PNG
((S)-3-{(1R,3R)-3-[4-(2-Cyano-phenyl)-piperidin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@H](C2)N2CCC(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C32H35F2N5O5/c1-43-18-27-28(30(40)44-2)29(20-7-10-25(33)26(34)15-20)39(32(42)37-27)31(41)36-22-8-9-23(16-22)38-13-11-19(12-14-38)24-6-4-3-5-21(24)17-35/h3-7,10,15,19,22-23,29H,8-9,11-14,16,18H2,1-2H3,(H,36,41)(H,37,42)/t22-,23-,29+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


Article DOI: 10.1016/s0960-894x(00)00374-7
BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Canis familiaris)
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to dog Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
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
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)


Article DOI: 10.1016/s0960-894x(99)00484-9
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
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)


Article DOI: 10.1016/s0960-894x(99)00484-9
BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
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