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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'nunez' and Initial = 'x'   
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))
BDBM50254456
PNG
(CHEMBL447392 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
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11n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254457
PNG
(CHEMBL443207 | N-(2-chlorobenzyl)-2-(N-(3-chloro-4...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
Show InChI InChI=1S/C32H40Cl2N4O4S/c1-24(2)23-42-31-13-10-26(18-30(31)34)21-38(22-32(39)35-19-27-6-4-5-7-29(27)33)43(40,41)28-11-8-25(9-12-28)20-37-16-14-36(3)15-17-37/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,35,39)
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21n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254458
PNG
(CHEMBL452238 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H42ClN3O5S/c1-25(2)24-42-31-16-13-27(19-32(31)41-3)22-37(23-33(38)35-20-28-9-5-6-10-30(28)34)43(39,40)29-14-11-26(12-15-29)21-36-17-7-4-8-18-36/h5-6,9-16,19,25H,4,7-8,17-18,20-24H2,1-3H3,(H,35,38)
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34n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254456
PNG
(CHEMBL447392 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
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37n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254459
PNG
(CHEMBL512111 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN(C)C)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C30H38ClN3O5S/c1-22(2)21-39-28-15-12-24(16-29(28)38-5)19-34(20-30(35)32-17-25-8-6-7-9-27(25)31)40(36,37)26-13-10-23(11-14-26)18-33(3)4/h6-16,22H,17-21H2,1-5H3,(H,32,35)
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93n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254460
PNG
(CHEMBL499999 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1
Show InChI InChI=1S/C32H41ClN4O4S/c1-25(2)24-41-29-12-8-27(9-13-29)22-37(23-32(38)34-20-28-6-4-5-7-31(28)33)42(39,40)30-14-10-26(11-15-30)21-36-18-16-35(3)17-19-36/h4-15,25H,16-24H2,1-3H3,(H,34,38)
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113n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254461
PNG
(CHEMBL507546 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C32H40ClN3O6S/c1-24(2)23-42-30-13-10-26(18-31(30)40-3)21-36(22-32(37)34-19-27-6-4-5-7-29(27)33)43(38,39)28-11-8-25(9-12-28)20-35-14-16-41-17-15-35/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,34,37)
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149n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254457
PNG
(CHEMBL443207 | N-(2-chlorobenzyl)-2-(N-(3-chloro-4...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
Show InChI InChI=1S/C32H40Cl2N4O4S/c1-24(2)23-42-31-13-10-26(18-30(31)34)21-38(22-32(39)35-19-27-6-4-5-7-29(27)33)43(40,41)28-11-8-25(9-12-28)20-37-16-14-36(3)15-17-37/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,35,39)
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188n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254462
PNG
(CHEMBL468492 | N-(2-methoxyphenethyl)-2-(N-(2-(ben...)
Show SMILES COc1ccccc1CCNC(=O)CN(CCOc1ccc2OCOc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H26Cl2N2O7S/c1-34-22-5-3-2-4-18(22)10-11-29-26(31)16-30(38(32,33)25-9-6-19(27)14-21(25)28)12-13-35-20-7-8-23-24(15-20)37-17-36-23/h2-9,14-15H,10-13,16-17H2,1H3,(H,29,31)
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210n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254458
PNG
(CHEMBL452238 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H42ClN3O5S/c1-25(2)24-42-31-16-13-27(19-32(31)41-3)22-37(23-33(38)35-20-28-9-5-6-10-30(28)34)43(39,40)29-14-11-26(12-15-29)21-36-17-7-4-8-18-36/h5-6,9-16,19,25H,4,7-8,17-18,20-24H2,1-3H3,(H,35,38)
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267n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254463
PNG
(3-(2-(2,4-dichloro-N-(2-(2,3-dihydro-1H-inden-5-yl...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1ccc2CCCc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H24Cl2N2O6S/c23-17-5-7-20(19(24)13-17)33(30,31)26(14-21(27)25-9-8-22(28)29)10-11-32-18-6-4-15-2-1-3-16(15)12-18/h4-7,12-13H,1-3,8-11,14H2,(H,25,27)(H,28,29)
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410n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254461
PNG
(CHEMBL507546 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C32H40ClN3O6S/c1-24(2)23-42-30-13-10-26(18-31(30)40-3)21-36(22-32(37)34-19-27-6-4-5-7-29(27)33)43(38,39)28-11-8-25(9-12-28)20-35-14-16-41-17-15-35/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,34,37)
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463n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254459
PNG
(CHEMBL512111 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN(C)C)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C30H38ClN3O5S/c1-22(2)21-39-28-15-12-24(16-29(28)38-5)19-34(20-30(35)32-17-25-8-6-7-9-27(25)31)40(36,37)26-13-10-23(11-14-26)18-33(3)4/h6-16,22H,17-21H2,1-5H3,(H,32,35)
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497n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254508
PNG
(3-(2-(2,4-dichloro-N-(2-(3-chlorophenoxy)ethyl)phe...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl3N2O6S/c20-13-2-1-3-15(10-13)30-9-8-24(12-18(25)23-7-6-19(26)27)31(28,29)17-5-4-14(21)11-16(17)22/h1-5,10-11H,6-9,12H2,(H,23,25)(H,26,27)
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1.09E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254632
PNG
(2-(2,4-dichloro-N-(2-(2,3-dihydro-1H-inden-5-yloxy...)
Show SMILES COCCCNC(=O)CN(CCOc1ccc2CCCc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H28Cl2N2O5S/c1-31-12-3-10-26-23(28)16-27(33(29,30)22-9-7-19(24)15-21(22)25)11-13-32-20-8-6-17-4-2-5-18(17)14-20/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,26,28)
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1.21E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254633
PNG
(3-(2-(N-(2-(benzo[d][1,3]dioxol-5-yloxy)ethyl)-2,4...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1ccc2OCOc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O8S/c21-13-1-4-18(15(22)9-13)33(28,29)24(11-19(25)23-6-5-20(26)27)7-8-30-14-2-3-16-17(10-14)32-12-31-16/h1-4,9-10H,5-8,11-12H2,(H,23,25)(H,26,27)
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1.57E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254634
PNG
(2-(2,4-dichloro-N-(2-(2,3-dihydro-1H-inden-5-yloxy...)
Show SMILES CNC(=O)CN(CCOc1ccc2CCCc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H22Cl2N2O4S/c1-23-20(25)13-24(29(26,27)19-8-6-16(21)12-18(19)22)9-10-28-17-7-5-14-3-2-4-15(14)11-17/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,25)
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2.20E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254635
PNG
(3-(2-(2,4-dichloro-N-(2-phenoxyethyl)phenylsulfona...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2N2O6S/c20-14-6-7-17(16(21)12-14)30(27,28)23(13-18(24)22-9-8-19(25)26)10-11-29-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,24)(H,25,26)
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1.30E+4n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair