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Compile Data Set for Download or QSAR

Found 55 hits Enz. Inhib. hit(s) with all data for entry = 50017578   
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))
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 |r,t:27|
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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0.00780n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor E273 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
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 |r,t:27|
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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0.0340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
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 |r,t:27|
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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0.0380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor N298 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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0.0450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
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 |r,t:27|
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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0.0490n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor D291 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor E273 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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0.0800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor D291 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184203
PNG
(4'-{[3-(2-cyano-acetylamino)-4-methyl-pyridin-2-yl...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC#N)c(F)c1
Show InChI InChI=1S/C24H20F2N4O3/c1-14-9-11-28-23(22(14)30-20(31)8-10-27)29-13-16-7-6-15(12-19(16)26)17-4-3-5-18(25)21(17)24(32)33-2/h3-7,9,11-12H,8,13H2,1-2H3,(H,28,29)(H,30,31)
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0.710n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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0.830n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor N298 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184209
PNG
(4'-{[5-(4-cyclopropylmethyl-piperazine-1-carbonyl)...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC3CC3)CC2)c(F)c1
Show InChI InChI=1S/C29H30F2N4O3/c1-38-29(37)27-23(3-2-4-24(27)30)20-7-8-21(25(31)15-20)16-32-26-10-9-22(17-33-26)28(36)35-13-11-34(12-14-35)18-19-5-6-19/h2-4,7-10,15,17,19H,5-6,11-14,16,18H2,1H3,(H,32,33)
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0.850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
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 |r,t:27|
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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0.890n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor Q295 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184195
PNG
(4'-{[5-(4-butyl-piperazine-1-carbonyl)-pyridin-2-y...)
Show SMILES CCCCN1CCN(CC1)C(=O)c1ccc(NCc2ccc(cc2F)-c2cccc(F)c2C(=O)OC)nc1
Show InChI InChI=1S/C29H32F2N4O3/c1-3-4-12-34-13-15-35(16-14-34)28(36)22-10-11-26(33-19-22)32-18-21-9-8-20(17-25(21)31)23-6-5-7-24(30)27(23)29(37)38-2/h5-11,17,19H,3-4,12-16,18H2,1-2H3,(H,32,33)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184190
PNG
(3,3'-difluoro-4'-{[5-(4-isobutyl-piperazine-1-carb...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC(C)C)CC2)c(F)c1
Show InChI InChI=1S/C29H32F2N4O3/c1-19(2)18-34-11-13-35(14-12-34)28(36)22-9-10-26(33-17-22)32-16-21-8-7-20(15-25(21)31)23-5-4-6-24(30)27(23)29(37)38-3/h4-10,15,17,19H,11-14,16,18H2,1-3H3,(H,32,33)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184201
PNG
(4'-{[5-(4-sec-butyl-piperazine-1-carbonyl)-pyridin...)
Show SMILES CCC(C)N1CCN(CC1)C(=O)c1ccc(NCc2ccc(cc2F)-c2cccc(F)c2C(=O)OC)nc1
Show InChI InChI=1S/C29H32F2N4O3/c1-4-19(2)34-12-14-35(15-13-34)28(36)22-10-11-26(33-18-22)32-17-21-9-8-20(16-25(21)31)23-6-5-7-24(30)27(23)29(37)38-3/h5-11,16,18-19H,4,12-15,17H2,1-3H3,(H,32,33)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184179
PNG
(4'-{[5-(4-cyclopentyl-piperazine-1-carbonyl)-pyrid...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)C2CCCC2)c(F)c1
Show InChI InChI=1S/C30H32F2N4O3/c1-39-30(38)28-24(7-4-8-25(28)31)20-9-10-21(26(32)17-20)18-33-27-12-11-22(19-34-27)29(37)36-15-13-35(14-16-36)23-5-2-3-6-23/h4,7-12,17,19,23H,2-3,5-6,13-16,18H2,1H3,(H,33,34)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184174
PNG
(4'-{[5-(4-cyclopentylmethyl-piperazine-1-carbonyl)...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC3CCCC3)CC2)c(F)c1
Show InChI InChI=1S/C31H34F2N4O3/c1-40-31(39)29-25(7-4-8-26(29)32)22-9-10-23(27(33)17-22)18-34-28-12-11-24(19-35-28)30(38)37-15-13-36(14-16-37)20-21-5-2-3-6-21/h4,7-12,17,19,21H,2-3,5-6,13-16,18,20H2,1H3,(H,34,35)
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184204
PNG
(3,3'-difluoro-4'-{[5-(4-propyl-piperazine-1-carbon...)
Show SMILES CCCN1CCN(CC1)C(=O)c1ccc(NCc2ccc(cc2F)-c2cccc(F)c2C(=O)OC)nc1
Show InChI InChI=1S/C28H30F2N4O3/c1-3-11-33-12-14-34(15-13-33)27(35)21-9-10-25(32-18-21)31-17-20-8-7-19(16-24(20)30)22-5-4-6-23(29)26(22)28(36)37-2/h4-10,16,18H,3,11-15,17H2,1-2H3,(H,31,32)
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184188
PNG
(3,3'-difluoro-4'-{[5-(4-isopropyl-piperazine-1-car...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)C(C)C)c(F)c1
Show InChI InChI=1S/C28H30F2N4O3/c1-18(2)33-11-13-34(14-12-33)27(35)21-9-10-25(32-17-21)31-16-20-8-7-19(15-24(20)30)22-5-4-6-23(29)26(22)28(36)37-3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,31,32)
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184207
PNG
(4'-{[5-(4-cyclohexyl-piperazine-1-carbonyl)-pyridi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)C2CCCCC2)c(F)c1
Show InChI InChI=1S/C31H34F2N4O3/c1-40-31(39)29-25(8-5-9-26(29)32)21-10-11-22(27(33)18-21)19-34-28-13-12-23(20-35-28)30(38)37-16-14-36(15-17-37)24-6-3-2-4-7-24/h5,8-13,18,20,24H,2-4,6-7,14-17,19H2,1H3,(H,34,35)
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2.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184210
PNG
(4'-{[5-(4-cyclobutyl-piperazine-1-carbonyl)-pyridi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)C2CCC2)c(F)c1
Show InChI InChI=1S/C29H30F2N4O3/c1-38-29(37)27-23(6-3-7-24(27)30)19-8-9-20(25(31)16-19)17-32-26-11-10-21(18-33-26)28(36)35-14-12-34(13-15-35)22-4-2-5-22/h3,6-11,16,18,22H,2,4-5,12-15,17H2,1H3,(H,32,33)
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184205
PNG
(4'-{[5-((E)-4-but-2-enyl)-piperazine-1-carbonyl]-p...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(C\C=C\C)CC2)c(F)c1
Show InChI InChI=1S/C29H30F2N4O3/c1-3-4-12-34-13-15-35(16-14-34)28(36)22-10-11-26(33-19-22)32-18-21-9-8-20(17-25(21)31)23-6-5-7-24(30)27(23)29(37)38-2/h3-11,17,19H,12-16,18H2,1-2H3,(H,32,33)/b4-3+
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184186
PNG
(4'-{[5-(4-cyclobutylmethyl-piperazine-1-carbonyl)-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC3CCC3)CC2)c(F)c1
Show InChI InChI=1S/C30H32F2N4O3/c1-39-30(38)28-24(6-3-7-25(28)31)21-8-9-22(26(32)16-21)17-33-27-11-10-23(18-34-27)29(37)36-14-12-35(13-15-36)19-20-4-2-5-20/h3,6-11,16,18,20H,2,4-5,12-15,17,19H2,1H3,(H,33,34)
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184184
PNG
(4'-{[5-(4-ethyl-piperazine-1-carbonyl)-pyridin-2-y...)
Show SMILES CCN1CCN(CC1)C(=O)c1ccc(NCc2ccc(cc2F)-c2cccc(F)c2C(=O)OC)nc1
Show InChI InChI=1S/C27H28F2N4O3/c1-3-32-11-13-33(14-12-32)26(34)20-9-10-24(31-17-20)30-16-19-8-7-18(15-23(19)29)21-5-4-6-22(28)25(21)27(35)36-2/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,30,31)
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184175
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-3-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2cccnc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(5-2-6-25(28)31)20-7-8-21(26(32)16-20)17-34-27-10-9-22(18-35-27)29(38)37-14-12-36(13-15-37)23-4-3-11-33-19-23/h2-11,16,18-19H,12-15,17H2,1H3,(H,34,35)
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3.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184176
PNG
(4'-{[5-(4-but-3-enyl-piperazine-1-carbonyl)-pyridi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CCC=C)CC2)c(F)c1
Show InChI InChI=1S/C29H30F2N4O3/c1-3-4-12-34-13-15-35(16-14-34)28(36)22-10-11-26(33-19-22)32-18-21-9-8-20(17-25(21)31)23-6-5-7-24(30)27(23)29(37)38-2/h3,5-11,17,19H,1,4,12-16,18H2,2H3,(H,32,33)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184208
PNG
(3,3'-difluoro-4'-{[5-(4-methyl-piperazine-1-carbon...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(C)CC2)c(F)c1
Show InChI InChI=1S/C26H26F2N4O3/c1-31-10-12-32(13-11-31)25(33)19-8-9-23(30-16-19)29-15-18-7-6-17(14-22(18)28)20-4-3-5-21(27)24(20)26(34)35-2/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,30)
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4.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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5.12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor Q295 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184178
PNG
(3,3'-difluoro-4'-({5-[4-(2-fluoro-ethyl)-piperazin...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CCF)CC2)c(F)c1
Show InChI InChI=1S/C27H27F3N4O3/c1-37-27(36)25-21(3-2-4-22(25)29)18-5-6-19(23(30)15-18)16-31-24-8-7-20(17-32-24)26(35)34-13-11-33(10-9-28)12-14-34/h2-8,15,17H,9-14,16H2,1H3,(H,31,32)
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5.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184181
PNG
(3,3'-difluoro-4'-{[5-(piperazine-1-carbonyl)-pyrid...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCNCC2)c(F)c1
Show InChI InChI=1S/C25H24F2N4O3/c1-34-25(33)23-19(3-2-4-20(23)26)16-5-6-17(21(27)13-16)14-29-22-8-7-18(15-30-22)24(32)31-11-9-28-10-12-31/h2-8,13,15,28H,9-12,14H2,1H3,(H,29,30)
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5.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184211
PNG
(4'-{[5-(4-allyl-piperazine-1-carbonyl)-pyridin-2-y...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC=C)CC2)c(F)c1
Show InChI InChI=1S/C28H28F2N4O3/c1-3-11-33-12-14-34(15-13-33)27(35)21-9-10-25(32-18-21)31-17-20-8-7-19(16-24(20)30)22-5-4-6-23(29)26(22)28(36)37-2/h3-10,16,18H,1,11-15,17H2,2H3,(H,31,32)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184189
PNG
(3,3'-difluoro-4'-[(5-piperidin-1-ylmethyl-pyridin-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(CN3CCCCC3)cn2)c(F)c1
Show InChI InChI=1S/C26H27F2N3O2/c1-33-26(32)25-21(6-5-7-22(25)27)19-9-10-20(23(28)14-19)16-30-24-11-8-18(15-29-24)17-31-12-3-2-4-13-31/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H,29,30)
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9.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184172
PNG
(3,3'-difluoro-4'-({5-[4-(3-methyl-butyl)-piperazin...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CCC(C)C)CC2)c(F)c1
Show InChI InChI=1S/C30H34F2N4O3/c1-20(2)11-12-35-13-15-36(16-14-35)29(37)23-9-10-27(34-19-23)33-18-22-8-7-21(17-26(22)32)24-5-4-6-25(31)28(24)30(38)39-3/h4-10,17,19-20H,11-16,18H2,1-3H3,(H,33,34)
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9.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184173
PNG
(4'-{[5-(4-acetyl-piperazine-1-carbonyl)-pyridin-2-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)C(C)=O)c(F)c1
Show InChI InChI=1S/C27H26F2N4O4/c1-17(34)32-10-12-33(13-11-32)26(35)20-8-9-24(31-16-20)30-15-19-7-6-18(14-23(19)29)21-4-3-5-22(28)25(21)27(36)37-2/h3-9,14,16H,10-13,15H2,1-2H3,(H,30,31)
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184202
PNG
(3,3'-difluoro-4'-{[5-(4-methanesulfonyl-piperazine...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)S(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C26H26F2N4O5S/c1-37-26(34)24-20(4-3-5-21(24)27)17-6-7-18(22(28)14-17)15-29-23-9-8-19(16-30-23)25(33)31-10-12-32(13-11-31)38(2,35)36/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,30)
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184170
PNG
(3,3'-difluoro-4'-{[5-(4-prop-2-ynyl-piperazine-1-c...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC#C)CC2)c(F)c1
Show InChI InChI=1S/C28H26F2N4O3/c1-3-11-33-12-14-34(15-13-33)27(35)21-9-10-25(32-18-21)31-17-20-8-7-19(16-24(20)30)22-5-4-6-23(29)26(22)28(36)37-2/h1,4-10,16,18H,11-15,17H2,2H3,(H,31,32)
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184171
PNG
(4'-{[5-(4-benzyl-piperazine-1-carbonyl)-pyridin-2-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1
Show InChI InChI=1S/C32H30F2N4O3/c1-41-32(40)30-26(8-5-9-27(30)33)23-10-11-24(28(34)18-23)19-35-29-13-12-25(20-36-29)31(39)38-16-14-37(15-17-38)21-22-6-3-2-4-7-22/h2-13,18,20H,14-17,19,21H2,1H3,(H,35,36)
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26n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184206
PNG
(4'-({5-[4-(2,2-difluoro-ethyl)-piperazine-1-carbon...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC(F)F)CC2)c(F)c1
Show InChI InChI=1S/C27H26F4N4O3/c1-38-27(37)25-20(3-2-4-21(25)28)17-5-6-18(22(29)13-17)14-32-24-8-7-19(15-33-24)26(36)35-11-9-34(10-12-35)16-23(30)31/h2-8,13,15,23H,9-12,14,16H2,1H3,(H,32,33)
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28n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184197
PNG
(4-{6-[(3,3'-difluoro-2'-methoxycarbonyl-biphenyl-4...)
Show SMILES COC(=O)N1CCN(CC1)C(=O)c1ccc(NCc2ccc(cc2F)-c2cccc(F)c2C(=O)OC)nc1
Show InChI InChI=1S/C27H26F2N4O5/c1-37-26(35)24-20(4-3-5-21(24)28)17-6-7-18(22(29)14-17)15-30-23-9-8-19(16-31-23)25(34)32-10-12-33(13-11-32)27(36)38-2/h3-9,14,16H,10-13,15H2,1-2H3,(H,30,31)
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34n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184192
PNG
(3,3'-difluoro-4'-({5-[4-(2,2,2-trifluoro-ethyl)-pi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC(F)(F)F)CC2)c(F)c1
Show InChI InChI=1S/C27H25F5N4O3/c1-39-26(38)24-20(3-2-4-21(24)28)17-5-6-18(22(29)13-17)14-33-23-8-7-19(15-34-23)25(37)36-11-9-35(10-12-36)16-27(30,31)32/h2-8,13,15H,9-12,14,16H2,1H3,(H,33,34)
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52n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184177
PNG
(3,3'-difluoro-4'-{[5-(4-phenyl-piperazine-1-carbon...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccccc2)c(F)c1
Show InChI InChI=1S/C31H28F2N4O3/c1-40-31(39)29-25(8-5-9-26(29)32)21-10-11-22(27(33)18-21)19-34-28-13-12-23(20-35-28)30(38)37-16-14-36(15-17-37)24-6-3-2-4-7-24/h2-13,18,20H,14-17,19H2,1H3,(H,34,35)
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62n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184182
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-2-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-23(5-4-6-24(28)31)20-8-9-21(25(32)17-20)18-34-26-11-10-22(19-35-26)29(38)37-15-13-36(14-16-37)27-7-2-3-12-33-27/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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65n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184180
PNG
(3,3'-difluoro-4'-{[5-(piperidine-1-carbonyl)-pyrid...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCCCC2)c(F)c1
Show InChI InChI=1S/C26H25F2N3O3/c1-34-26(33)24-20(6-5-7-21(24)27)17-8-9-18(22(28)14-17)15-29-23-11-10-19(16-30-23)25(32)31-12-3-2-4-13-31/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,29,30)
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70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184196
PNG
(3,3'-difluoro-4'-{[5-(morpholine-4-carbonyl)-pyrid...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCOCC2)c(F)c1
Show InChI InChI=1S/C25H23F2N3O4/c1-33-25(32)23-19(3-2-4-20(23)26)16-5-6-17(21(27)13-16)14-28-22-8-7-18(15-29-22)24(31)30-9-11-34-12-10-30/h2-8,13,15H,9-12,14H2,1H3,(H,28,29)
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80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184182
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-2-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-23(5-4-6-24(28)31)20-8-9-21(25(32)17-20)18-34-26-11-10-22(19-35-26)29(38)37-15-13-36(14-16-37)27-7-2-3-12-33-27/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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85n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor D291 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184191
PNG
(3,3'-difluoro-4'-[(5-morpholin-4-ylmethyl-pyridin-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(CN3CCOCC3)cn2)c(F)c1
Show InChI InChI=1S/C25H25F2N3O3/c1-32-25(31)24-20(3-2-4-21(24)26)18-6-7-19(22(27)13-18)15-29-23-8-5-17(14-28-23)16-30-9-11-33-12-10-30/h2-8,13-14H,9-12,15-16H2,1H3,(H,28,29)
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184n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184193
PNG
(4'-({5-[4-(2,2-dimethyl-propionyl)-piperazine-1-ca...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)C(=O)C(C)(C)C)c(F)c1
Show InChI InChI=1S/C30H32F2N4O4/c1-30(2,3)29(39)36-14-12-35(13-15-36)27(37)21-10-11-25(34-18-21)33-17-20-9-8-19(16-24(20)32)22-6-5-7-23(31)26(22)28(38)40-4/h5-11,16,18H,12-15,17H2,1-4H3,(H,33,34)
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213n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184182
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-2-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-23(5-4-6-24(28)31)20-8-9-21(25(32)17-20)18-34-26-11-10-22(19-35-26)29(38)37-15-13-36(14-16-37)27-7-2-3-12-33-27/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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286n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor E273 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184185
PNG
(3-chloro-3'-fluoro-4'-[(4-piperidin-1-ylmethyl-pyr...)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc(CNc2cc(CN3CCCCC3)ccn2)c(F)c1
Show InChI InChI=1S/C26H27ClFN3O2/c1-33-26(32)25-21(6-5-7-22(25)27)19-8-9-20(23(28)15-19)16-30-24-14-18(10-11-29-24)17-31-12-3-2-4-13-31/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H,29,30)
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611n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184182
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-2-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-23(5-4-6-24(28)31)20-8-9-21(25(32)17-20)18-34-26-11-10-22(19-35-26)29(38)37-15-13-36(14-16-37)27-7-2-3-12-33-27/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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726n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor N298 mutant


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184194
PNG
(3,3'-difluoro-4'-(pyridin-2-ylaminomethyl)-bipheny...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccccn2)c(F)c1
Show InChI InChI=1S/C20H16F2N2O2/c1-26-20(25)19-15(5-4-6-16(19)21)13-8-9-14(17(22)11-13)12-24-18-7-2-3-10-23-18/h2-11H,12H2,1H3,(H,23,24)
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815n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
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