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Compile Data Set for Download or QSAR

Found 19 hits of ki data for polymerid = 49000285   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BDKRB1


(RAT)
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to rat bradykinin B1 receptor


J Med Chem 53: 5383-99 (2010)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50127438
PNG
(1-(2-Oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=NC(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)
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0.920n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at rat bradykinin B1 receptor


Bioorg Med Chem Lett 18: 5027-31 (2008)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370213
PNG
(CHEMBL1744083)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O
Show InChI InChI=1S/C37H46N6O2/c1-2-23-43-34-14-8-7-13-32(34)33(20-15-28-11-5-3-6-12-28)39-35(36(43)44)40-37(45)38-29-16-18-30(19-17-29)42-26-21-31(22-27-42)41-24-9-4-10-25-41/h3,5-8,11-14,16-19,31,35H,2,4,9-10,15,20-27H2,1H3,(H2,38,40,45)/t35-/m0/s1
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1.97n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50229295
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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2.18n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rat bradikinin B1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 716-20 (2008)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50157514
PNG
(CHEMBL221984 | N-(4-chloro-2-{(R)-1-[3'-fluoro-2'-...)
Show SMILES C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(cc1)-c1cccc(F)c1-c1nnnn1C
Show InChI InChI=1S/C24H20ClFN8O/c1-14(29-23-22(18(25)11-13-28-23)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24-31-32-33-34(24)2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expresed in CHO cells


J Med Chem 47: 6439-42 (2004)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370217
PNG
(CHEMBL1744085)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C36H44N6O2/c1-3-21-42-32-10-6-5-9-31(32)33(27-13-11-26(2)12-14-27)38-34(35(42)43)39-36(44)37-28-15-17-29(18-16-28)41-24-19-30(20-25-41)40-22-7-4-8-23-40/h5-6,9-18,30,34H,3-4,7-8,19-25H2,1-2H3,(H2,37,39,44)/t34-/m0/s1
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370215
PNG
(CHEMBL1744082)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
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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34n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50157515
PNG
(4'-{(R)-1-[4-chloro-3-(2-cyano-acetylamino)-pyridi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(cc1)[C@@H](C)Nc1nccc(Cl)c1NC(=O)CC#N
Show InChI InChI=1S/C24H20ClFN4O3/c1-14(29-23-22(18(25)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
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35.3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expresed in CHO cells


J Med Chem 47: 6439-42 (2004)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50157513
PNG
(3-chloro-4'-{(R)-1-[4-chloro-3-(2-cyano-acetylamin...)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc(cc1)[C@@H](C)Nc1nccc(Cl)c1NC(=O)CC#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-14(29-23-22(19(26)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-18(25)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
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35.7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expresed in CHO cells


J Med Chem 47: 6439-42 (2004)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50157509
PNG
(CHEMBL222038 | N-(4-chloro-2-{(R)-1-[3'-fluoro-2'-...)
Show SMILES C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(cc1)-c1cccc(F)c1-c1nc(C)no1
Show InChI InChI=1S/C25H20ClFN6O2/c1-14(30-24-23(19(26)11-13-29-24)32-21(34)10-12-28)16-6-8-17(9-7-16)18-4-3-5-20(27)22(18)25-31-15(2)33-35-25/h3-9,11,13-14H,10H2,1-2H3,(H,29,30)(H,32,34)/t14-/m1/s1
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81n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expresed in CHO cells


J Med Chem 47: 6439-42 (2004)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50157511
PNG
(CHEMBL387638 | N-(4-chloro-2-{(R)-1-[3'-fluoro-2'-...)
Show SMILES C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(cc1)-c1cccc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C24H20ClFN8O/c1-14(29-24-22(18(25)11-13-28-24)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)23-31-33-34(2)32-23/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1
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119n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expresed in CHO cells


J Med Chem 47: 6439-42 (2004)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50209744
PNG
((R)-3-(4-fluorophenyl)-N-((R)-7-(piperidin-1-ylmet...)
Show SMILES Fc1ccc(cc1)[C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12)NS(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H33F4N3O4S/c32-24-10-8-22(9-11-24)28(37-43(40,41)25-6-4-5-23(18-25)31(33,34)35)19-30(39)36-27-13-16-42-29-17-21(7-12-26(27)29)20-38-14-2-1-3-15-38/h4-12,17-18,27-28,37H,1-3,13-16,19-20H2,(H,36,39)/t27-,28-/m1/s1
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127n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat bradykinin B1 receptor


J Med Chem 50: 2200-12 (2007)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50209720
PNG
((R)-3-(4-fluorophenyl)-N-((R)-7-(pyrrolidin-1-ylme...)
Show SMILES Fc1ccc(cc1)[C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCC3)ccc12)NS(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C30H31F4N3O4S/c31-23-9-7-21(8-10-23)27(36-42(39,40)24-5-3-4-22(17-24)30(32,33)34)18-29(38)35-26-12-15-41-28-16-20(6-11-25(26)28)19-37-13-1-2-14-37/h3-11,16-17,26-27,36H,1-2,12-15,18-19H2,(H,35,38)/t26-,27-/m1/s1
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151n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat bradykinin B1 receptor


J Med Chem 50: 2200-12 (2007)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50209726
PNG
((R)-3-(4-fluorophenyl)-N-((R)-7-((2-methoxyethylam...)
Show SMILES COCCNCc1ccc2[C@@H](CCOc2c1)NC(=O)C[C@@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C29H31F4N3O5S/c1-40-14-12-34-18-19-5-10-24-25(11-13-41-27(24)15-19)35-28(37)17-26(20-6-8-22(30)9-7-20)36-42(38,39)23-4-2-3-21(16-23)29(31,32)33/h2-10,15-16,25-26,34,36H,11-14,17-18H2,1H3,(H,35,37)/t25-,26-/m1/s1
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208n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat bradykinin B1 receptor


J Med Chem 50: 2200-12 (2007)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50202412
PNG
(3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at rat bradykinin B1 receptor


Bioorg Med Chem Lett 18: 5027-31 (2008)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50202412
PNG
(3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
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1.65E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rat bradykinin B1 receptor


J Med Chem 50: 272-82 (2007)

More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by PDSP Ki Database




Br J Pharmacol 111: 332-8 (1994)

More data for this
Ligand-Target Pair