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Compile Data Set for Download or QSAR

Found 281 hits with Last Name = 'di marco' and Initial = 'cn'   
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))
BDBM50202421
PNG
(3,3'-difluoro-4'-((R)-1-{[1-(3,3,3-trifluoro-propi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)CC(F)(F)F)c(F)c1 |r|
Show InChI InChI=1S/C23H21F5N2O4/c1-12(29-21(33)22(8-9-22)30-18(31)11-23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)19(15)20(32)34-2/h3-7,10,12H,8-9,11H2,1-2H3,(H,29,33)(H,30,31)/t12-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371643
PNG
(CHEMBL272278)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F
Show InChI InChI=1S/C22H18Cl2F6N2O3/c1-10(31-19(33)21(4-5-21)32-20(34)22(28,29)30)13-3-2-11(6-16(13)25)14-7-12(23)8-15(24)18(14)35-9-17(26)27/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,31,33)(H,32,34)/t10-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371651
PNG
(CHEMBL410281)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cc(Cl)no1)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F
Show InChI InChI=1S/C23H18Cl3F3N4O4/c1-10(31-22(35)23(2-3-23)32-21(34)16-7-17(26)33-37-16)19-15(27)4-11(8-30-19)13-5-12(24)6-14(25)20(13)36-9-18(28)29/h4-8,10,18H,2-3,9H2,1H3,(H,31,35)(H,32,34)/t10-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM104689
PNG
(US8569311, A-9)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H24FN5O2/c1-15-3-7-20(28-25-9-10-26-28)19(11-15)22(29)27-13-17(5-4-16(27)2)14-30-21-8-6-18(23)12-24-21/h3,6-12,16-17H,4-5,13-14H2,1-2H3/t16-,17-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371333
PNG
(CHEMBL256671)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C19H16Cl2F4N2O4/c1-8(27-17(29)18(2,30)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16(28)31-3/h4-8,30H,1-3H3,(H,27,29)/t8-,18-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50265335
PNG
(CHEMBL496530 | N-((R)-1-(5-(5-chloro-3-fluoro-2-(2...)
Show SMILES C[C@@H](NC(=O)C1(O)CCSC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C20H19ClF2N6O2S/c1-10(25-19(30)20(31)3-4-32-9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371657
PNG
(CHEMBL404370)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)c2cc(OC)no2)c(F)c1
Show InChI InChI=1S/C25H22Cl2FN3O6/c1-12(29-24(34)25(6-7-25)30-22(32)19-11-20(35-2)31-37-19)15-5-4-13(8-18(15)28)16-9-14(26)10-17(27)21(16)23(33)36-3/h4-5,8-12H,6-7H2,1-3H3,(H,29,34)(H,30,32)/t12-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50212094
PNG
(3,5-dichloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-triflu...)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371653
PNG
(CHEMBL255997)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1ccno1)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F
Show InChI InChI=1S/C23H19Cl2F3N4O4/c1-11(31-22(34)23(3-4-23)32-21(33)17-2-5-30-36-17)19-16(26)6-12(9-29-19)14-7-13(24)8-15(25)20(14)35-10-18(27)28/h2,5-9,11,18H,3-4,10H2,1H3,(H,31,34)(H,32,33)/t11-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202429
PNG
(CHEMBL414962 | methyl 4'-{(1R)-1-[({1-[(difluoroac...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C22H20F4N2O4/c1-11(27-21(31)22(8-9-22)28-19(29)18(25)26)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)20(30)32-2/h3-7,10-11,18H,8-9H2,1-2H3,(H,27,31)(H,28,29)/t11-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50264836
PNG
((R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetr...)
Show SMILES C[C@@H](NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34)/t11-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371320
PNG
(CHEMBL271283)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1Cl)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C19H16Cl2F4N6O2/c1-8(27-17(32)18(2,33)19(23,24)25)15-12(21)4-9(7-26-15)11-5-10(20)6-13(22)14(11)16-28-30-31(3)29-16/h4-8,33H,1-3H3,(H,27,32)/t8-,18-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
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 |r|
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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0.440n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 17: 3608-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.040
BindingDB Entry DOI: 10.7270/Q2765F1K
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
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 |r|
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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0.440n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50212094
PNG
(3,5-dichloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-triflu...)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 17: 3608-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.040
BindingDB Entry DOI: 10.7270/Q2765F1K
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50265334
PNG
((R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetr...)
Show SMILES C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C21H21ClF2N6O2/c1-11(26-20(31)21(32)5-3-4-6-21)18-16(24)7-12(10-25-18)14-8-13(22)9-15(23)17(14)19-27-29-30(2)28-19/h7-11,32H,3-6H2,1-2H3,(H,26,31)/t11-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371644
PNG
(CHEMBL404484)
Show SMILES COc1cc(on1)C(=O)NC1(CC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F
Show InChI InChI=1S/C24H21Cl2F3N4O5/c1-11(31-23(35)24(3-4-24)32-22(34)17-8-19(36-2)33-38-17)20-16(27)5-12(9-30-20)14-6-13(25)7-15(26)21(14)37-10-18(28)29/h5-9,11,18H,3-4,10H2,1-2H3,(H,31,35)(H,32,34)/t11-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
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 |r|
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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0.5n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202409
PNG
(CHEMBL218605 | N-{(1R)-1-[3,3'-difluoro-2'-(3-meth...)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cccc(F)c1-c1nc(C)no1 |r|
Show InChI InChI=1S/C23H19F5N4O3/c1-11(29-20(33)22(8-9-22)31-21(34)23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)18(15)19-30-12(2)32-35-19/h3-7,10-11H,8-9H2,1-2H3,(H,29,33)(H,31,34)/t11-/m1/s1
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0.510n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50000984
PNG
(CHEMBL3235265)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)C#Cc1cccc(CO)c1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202422
PNG
(CHEMBL424919 | methyl 4'-{[({1-[(dichloroacetyl)am...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(CC2)NC(=O)C(Cl)Cl)c(F)c1
Show InChI InChI=1S/C21H18Cl2F2N2O4/c1-31-19(29)16-13(3-2-4-14(16)24)11-5-6-12(15(25)9-11)10-26-20(30)21(7-8-21)27-18(28)17(22)23/h2-6,9,17H,7-8,10H2,1H3,(H,26,30)(H,27,28)
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0.540n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50000984
PNG
(CHEMBL3235265)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)C#Cc1cccc(CO)c1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay


Bioorg Med Chem Lett 24: 1784-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.026
BindingDB Entry DOI: 10.7270/Q2RV0Q6F
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202418
PNG
(CHEMBL374580 | methyl 3,3'-difluoro-4'-{(1R)-1-[({...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 |r|
Show InChI InChI=1S/C22H19F5N2O4/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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0.570n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371332
PNG
(CHEMBL258324)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C19H16ClF5N6O2/c1-8(27-17(32)18(2,33)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16-28-30-31(3)29-16/h4-8,33H,1-3H3,(H,27,32)/t8-,18-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371658
PNG
(CHEMBL270173)
Show SMILES CCOc1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(CC2)NC(=O)c2ccno2)c(F)c1
Show InChI InChI=1S/C23H21Cl2FN4O4/c1-3-33-20-15(9-14(24)10-16(20)25)13-8-17(26)19(27-11-13)12(2)29-22(32)23(5-6-23)30-21(31)18-4-7-28-34-18/h4,7-12H,3,5-6H2,1-2H3,(H,29,32)(H,30,31)/t12-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor expressed in rat CNS


Bioorg Med Chem Lett 18: 682-7 (2008)


BindingDB Entry DOI: 10.7270/Q29024NB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202416
PNG
(CHEMBL220657 | N-{(1R)-1-[3,3'-difluoro-2'-(2-meth...)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cccc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C22H19F5N6O2/c1-11(28-19(34)21(8-9-21)29-20(35)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18-30-32-33(2)31-18/h3-7,10-11H,8-9H2,1-2H3,(H,28,34)(H,29,35)/t11-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
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 |r|
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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0.660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371321
PNG
(CHEMBL258326)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nc(C)no1
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)30-33-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202425
PNG
(CHEMBL426561 | N-{(1R)-1-[3'-chloro-3-fluoro-2'-(2...)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cccc(Cl)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C22H19ClF4N6O2/c1-11(28-19(34)21(8-9-21)29-20(35)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18-30-32-33(2)31-18/h3-7,10-11H,8-9H2,1-2H3,(H,28,34)(H,29,35)/t11-/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50264722
PNG
(CHEMBL484881 | N-((R)-1-(5-(5-chloro-3-fluoro-2-(2...)
Show SMILES C[C@@H](NC(=O)C1(O)CCC(=O)C1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C21H19ClF2N6O3/c1-10(26-20(32)21(33)4-3-13(31)8-21)18-16(24)5-11(9-25-18)14-6-12(22)7-15(23)17(14)19-27-29-30(2)28-19/h5-7,9-10,33H,3-4,8H2,1-2H3,(H,26,32)/t10-,21?/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50264723
PNG
(CHEMBL484882 | N-(1-(5-(5-chloro-3-fluoro-2-(2-met...)
Show SMILES CC(NC(=O)C1(O)CCC(F)(F)C1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C21H19ClF4N6O2/c1-10(28-19(33)20(34)3-4-21(25,26)9-20)17-15(24)5-11(8-27-17)13-6-12(22)7-14(23)16(13)18-29-31-32(2)30-18/h5-8,10,34H,3-4,9H2,1-2H3,(H,28,33)
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0.670n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202408
PNG
(CHEMBL373803 | methyl 3,3'-difluoro-4'-{(1R)-1-[({...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)C(F)(F)F)c(F)c1 |r|
Show InChI InChI=1S/C23H19F7N2O4/c1-11(31-19(34)21(8-9-21)32-20(35)22(26,27)23(28,29)30)13-7-6-12(10-16(13)25)14-4-3-5-15(24)17(14)18(33)36-2/h3-7,10-11H,8-9H2,1-2H3,(H,31,34)(H,32,35)/t11-/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50212090
PNG
(5-chloro-3,3'-difluoro-4'-((R)-1-{[1-(2,2,2-triflu...)
Show SMILES COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H18ClF5N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-15(13)24)14-8-12(23)9-16(25)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 17: 3608-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.040
BindingDB Entry DOI: 10.7270/Q2765F1K
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50264721
PNG
(3-Hydroxy-1,1-dioxo-tetrahydro-1lambda*6*-thiophen...)
Show SMILES C[C@@H](NC(=O)C1(O)CCS(=O)(=O)C1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C20H19ClF2N6O4S/c1-10(25-19(30)20(31)3-4-34(32,33)9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?/m1/s1
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0.690n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
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))
BDBM50212102
PNG
(CHEMBL392551 | methyl 2-chloro-6-(5-fluoro-6-((R)-...)
Show SMILES COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C21H18ClF4N3O4/c1-10(28-18(31)20(6-7-20)29-19(32)21(24,25)26)16-14(23)8-11(9-27-16)12-4-3-5-13(22)15(12)17(30)33-2/h3-5,8-10H,6-7H2,1-2H3,(H,28,31)(H,29,32)/t10-/m1/s1
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0.770n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor


Bioorg Med Chem Lett 17: 3608-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.040
BindingDB Entry DOI: 10.7270/Q2765F1K
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371322
PNG
(CHEMBL257729)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1-c1nc(C)no1
Show InChI InChI=1S/C20H16Cl2F4N4O3/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)30-33-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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0.790n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50265333
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-(hydroxyme...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(CO)n1 |r|
Show InChI InChI=1S/C20H16ClF5N4O4/c1-8(28-18(32)19(2,33)20(24,25)26)16-13(23)3-9(6-27-16)11-4-10(21)5-12(22)15(11)17-29-14(7-31)34-30-17/h3-6,8,31,33H,7H2,1-2H3,(H,28,32)/t8-,19-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting


Bioorg Med Chem Lett 18: 5107-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.126
BindingDB Entry DOI: 10.7270/Q2GX4BCV
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202426
PNG
(3,3'-difluoro-4'-({[1-(3,3,3-trifluoro-propionylam...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(CC2)NC(=O)CC(F)(F)F)c(F)c1
Show InChI InChI=1S/C22H19F5N2O4/c1-33-19(31)18-14(3-2-4-15(18)23)12-5-6-13(16(24)9-12)11-28-20(32)21(7-8-21)29-17(30)10-22(25,26)27/h2-6,9H,7-8,10-11H2,1H3,(H,28,32)(H,29,30)
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0.810n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202431
PNG
(CHEMBL220371 | methyl 4'-((1R)-1-{[(1-{[chloro(dif...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)Cl)c(F)c1 |r|
Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(23,26)27)13-7-6-12(10-16(13)25)14-4-3-5-15(24)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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0.810n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells


J Med Chem 50: 272-82 (2007)


Article DOI: 10.1021/jm061094b
BindingDB Entry DOI: 10.7270/Q2X63MMQ
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
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