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Compile Data Set for Download or QSAR

Found 504 hits with Last Name = 'hallett' and Initial = 'a'   
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
BDKRB2


(RAT)
BDBM50370083
PNG
(CHEMBL1907651)
Show SMILES CN(C)CCCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H3,34,35,37,42,47)
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0.0230n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50370077
PNG
(CHEMBL1907652)
Show SMILES CN(C)CCCN(C)CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H46N8O5S2/c1-39(2)21-12-23-40(3)22-11-20-35-33(43)30-17-10-24-41(30)49(46,47)28-18-19-29(31(25-28)42(44)45)37-38-34(48)36-32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,13-16,18-19,25,30,32,37H,10-12,17,20-24H2,1-3H3,(H3,35,36,38,43,48)
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0.310n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50409120
PNG
(CHEMBL2112044 | CHEMBL2112937)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(NN\C([S-])=[NH+]\C(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)
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0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50113263
PNG
((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)
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0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50409120
PNG
(CHEMBL2112044 | CHEMBL2112937)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(NN\C([S-])=[NH+]\C(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)
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0.600n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50113263
PNG
((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)
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0.600n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50409527
PNG
(CHEMBL2112283)
Show SMILES CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C35H46N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-7,10-13,17-18,24,31,33,38H,8-9,14-16,19-23H2,1-3H3,(H,36,44)(H2,37,39,45)/t31-/m0/s1
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0.790n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50409529
PNG
(CHEMBL2112221)
Show SMILES CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H40N8O5S2/c1-39(2)21-22-40(3)20-18-35-33(43)30-13-8-19-41(30)49(46,47)26-16-17-29(31(23-26)42(44)45)37-38-34(48)36-32-27-11-6-4-9-24(27)14-15-25-10-5-7-12-28(25)32/h4-13,16-17,19,23,32,37H,14-15,18,20-22H2,1-3H3,(H3,35,36,38,43,48)
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1.47n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50085685
PNG
(4-benzhydrylamino(thioxo)methylhydrazine-3-nitrobe...)
Show SMILES NC(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H19N5O3S/c22-20(27)16-11-12-17(18(13-16)26(28)29)24-25-21(30)23-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H5,22,23,24,25,27,30)
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1.80n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50409528
PNG
(CHEMBL2112220)
Show SMILES CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C35H42N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-8,10-14,17-18,22,24,33,38H,9,15-16,19-21,23H2,1-3H3,(H,36,44)(H2,37,39,45)
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2.79n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50085684
PNG
(4-benzhydrylamino(thioxo)methylhydrazine-3-nitro-1...)
Show SMILES NS(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H19N5O4S2/c21-31(28,29)16-11-12-17(18(13-16)25(26)27)23-24-20(30)22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,23H,(H4,21,22,24,28,29,30)
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4n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50370080
PNG
(CHEMBL1907656)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2Cc3ccccc3Cc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H44N8O5S2/c1-39(2)19-20-40(3)18-16-35-33(43)31-13-8-17-41(31)49(46,47)27-14-15-29(32(23-27)42(44)45)37-38-34(48)36-30-22-25-10-5-4-9-24(25)21-26-11-6-7-12-28(26)30/h4-7,9-12,14-15,23,30-31,37H,8,13,16-22H2,1-3H3,(H3,35,36,38,43,48)
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4.67n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50370081
PNG
(CHEMBL1907654)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2Cl)c2ccccc2Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H40Cl2N8O5S2/c1-39(2)19-20-40(3)18-16-35-31(43)28-13-8-17-41(28)49(46,47)22-14-15-27(29(21-22)42(44)45)37-38-32(48)36-30(23-9-4-6-11-25(23)33)24-10-5-7-12-26(24)34/h4-7,9-12,14-15,21,28,30,37H,8,13,16-20H2,1-3H3,(H3,35,36,38,43,48)
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5.46n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50370078
PNG
(CHEMBL1907653)
Show SMILES CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC(c2ccccc2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1S/C32H42ClN7O4S/c1-38(2)21-22-39(3)20-18-34-31(41)29-15-10-19-40(29)45(43,44)26-16-17-28(27(33)23-26)36-37-32(42)35-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,29-30,36H,10,15,18-22H2,1-3H3,(H,34,41)(H2,35,37,42)/t29-/m0/s1
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7.30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50409527
PNG
(CHEMBL2112283)
Show SMILES CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C35H46N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-7,10-13,17-18,24,31,33,38H,8-9,14-16,19-23H2,1-3H3,(H,36,44)(H2,37,39,45)/t31-/m0/s1
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10.7n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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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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
BDKRB2


(RAT)
BDBM50370080
PNG
(CHEMBL1907656)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2Cc3ccccc3Cc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H44N8O5S2/c1-39(2)19-20-40(3)18-16-35-33(43)31-13-8-17-41(31)49(46,47)27-14-15-29(32(23-27)42(44)45)37-38-34(48)36-30-22-25-10-5-4-9-24(25)21-26-11-6-7-12-28(26)30/h4-7,9-12,14-15,23,30-31,37H,8,13,16-22H2,1-3H3,(H3,35,36,38,43,48)
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14.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(Homo sapiens (Human))
BDBM50370081
PNG
(CHEMBL1907654)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2Cl)c2ccccc2Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H40Cl2N8O5S2/c1-39(2)19-20-40(3)18-16-35-31(43)28-13-8-17-41(28)49(46,47)22-14-15-27(29(21-22)42(44)45)37-38-32(48)36-30(23-9-4-6-11-25(23)33)24-10-5-7-12-26(24)34/h4-7,9-12,14-15,21,28,30,37H,8,13,16-20H2,1-3H3,(H3,35,36,38,43,48)
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34.1n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(RAT)
BDBM50085698
PNG
(CHEMBL164636 | benzhydrylamino-2-nitrobenzylhydraz...)
Show SMILES [O-][N+](=O)c1ccccc1N[N-]C(=[SH+])NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H18N4O2S/c25-24(26)18-14-8-7-13-17(18)22-23-20(27)21-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H,(H2,21,23,27)
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38n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50409529
PNG
(CHEMBL2112221)
Show SMILES CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H40N8O5S2/c1-39(2)21-22-40(3)20-18-35-33(43)30-13-8-19-41(30)49(46,47)26-16-17-29(31(23-26)42(44)45)37-38-34(48)36-32-27-11-6-4-9-24(27)14-15-25-10-5-7-12-28(25)32/h4-13,16-17,19,23,32,37H,14-15,18,20-22H2,1-3H3,(H3,35,36,38,43,48)
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64.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(Homo sapiens (Human))
BDBM50370077
PNG
(CHEMBL1907652)
Show SMILES CN(C)CCCN(C)CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H46N8O5S2/c1-39(2)21-12-23-40(3)22-11-20-35-33(43)30-17-10-24-41(30)49(46,47)28-18-19-29(31(25-28)42(44)45)37-38-34(48)36-32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,13-16,18-19,25,30,32,37H,10-12,17,20-24H2,1-3H3,(H3,35,36,38,43,48)
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95n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(Homo sapiens (Human))
BDBM50370083
PNG
(CHEMBL1907651)
Show SMILES CN(C)CCCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H3,34,35,37,42,47)
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119n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50085696
PNG
(1N,1N-di(3-dimethylaminopropyl)-4-benzhydrylamino(...)
Show SMILES CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H41N7O4S2/c1-34(2)19-11-21-36(22-12-20-35(3)4)43(40,41)26-17-18-27(28(23-26)37(38)39)32-33-30(42)31-29(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-18,23,29,32H,11-12,19-22H2,1-4H3,(H2,31,33,42)
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148n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
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
BDKRB2


(RAT)
BDBM50409528
PNG
(CHEMBL2112220)
Show SMILES CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C35H42N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-8,10-14,17-18,22,24,33,38H,9,15-16,19-21,23H2,1-3H3,(H,36,44)(H2,37,39,45)
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176n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(Homo sapiens (Human))
BDBM50113264
PNG
(1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobenzen...)
Show SMILES CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H38N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-17,19,23,30,35H,18,20-22H2,1-3H3,(H3,33,34,36,41,46)
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237n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50409530
PNG
(CHEMBL2112219)
Show SMILES CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C35H42ClN7O4S/c1-41(2)20-9-21-42(3)23-19-37-34(44)32-14-8-22-43(32)48(46,47)27-17-18-31(30(36)24-27)39-40-35(45)38-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-8,10-14,17-18,22,24,33,39H,9,15-16,19-21,23H2,1-3H3,(H,37,44)(H2,38,40,45)
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253n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(Homo sapiens (Human))
BDBM50370082
PNG
(CHEMBL1907655)
Show SMILES NC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2Cc3ccccc3Cc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C27H28N6O5S2/c28-26(34)24-10-5-13-32(24)40(37,38)20-11-12-22(25(16-20)33(35)36)30-31-27(39)29-23-15-18-7-2-1-6-17(18)14-19-8-3-4-9-21(19)23/h1-4,6-9,11-12,16,23-24,30H,5,10,13-15H2,(H4,28,29,31,34,39)
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299n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50085689
PNG
(1N-benzyl-4-benzylamino(thioxo)methylhydrazine-3-n...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[N-]C(=[SH+])NCc1ccccc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21N5O4S2/c27-26(28)20-13-18(32(29,30)23-15-17-9-5-2-6-10-17)11-12-19(20)24-25-21(31)22-14-16-7-3-1-4-8-16/h1-13,23-24H,14-15H2,(H2,22,25,31)
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310n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
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
BDKRB2


(RAT)
BDBM50085692
PNG
(2-{4-[2-furylmethylamino(thioxo)methylhydrazine]-3...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[N-]C(=[SH+])NCc1ccco1)S(=O)(=O)NCc1ccco1
Show InChI InChI=1S/C17H17N5O6S2/c23-22(24)16-9-14(30(25,26)19-11-13-4-2-8-28-13)5-6-15(16)20-21-17(29)18-10-12-3-1-7-27-12/h1-9,19-20H,10-11H2,(H2,18,21,29)
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540n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50370084
PNG
(CHEMBL1907657)
Show SMILES CN(C)CCCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2c3ccccc3-c3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H42N8O5S2/c1-38(2)18-9-19-39(3)21-17-34-32(42)29-14-8-20-40(29)48(45,46)23-15-16-28(30(22-23)41(43)44)36-37-33(47)35-31-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31/h4-7,10-13,15-16,22,29,31,36H,8-9,14,17-21H2,1-3H3,(H3,34,35,37,42,47)
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645n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50370082
PNG
(CHEMBL1907655)
Show SMILES NC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2Cc3ccccc3Cc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C27H28N6O5S2/c28-26(34)24-10-5-13-32(24)40(37,38)20-11-12-22(25(16-20)33(35)36)30-31-27(39)29-23-15-18-7-2-1-6-17(18)14-19-8-3-4-9-21(19)23/h1-4,6-9,11-12,16,23-24,30H,5,10,13-15H2,(H4,28,29,31,34,39)
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654n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50113263
PNG
((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)
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772n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(Homo sapiens (Human))
BDBM50113263
PNG
((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)
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1.43E+3n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells


J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
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
BDKRB2


(RAT)
BDBM50085694
PNG
(CHEMBL163956 | benzylamino-2-nitrobenzylhydrazinem...)
Show SMILES [O-][N+](=O)c1ccccc1N[N-]C(=[SH+])NCc1ccccc1
Show InChI InChI=1S/C14H14N4O2S/c19-18(20)13-9-5-4-8-12(13)16-17-14(21)15-10-11-6-2-1-3-7-11/h1-9,16H,10H2,(H2,15,17,21)
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1.60E+3n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes


J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
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
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