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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Bradykinin B1 receptor' and Ligand = 'BDBM50157511'   
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))
BDBM50157511
PNG
(CHEMBL387638 | N-(4-chloro-2-{(R)-1-[3'-fluoro-2'-...)
Show SMILES C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(cc1)-c1cccc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C24H20ClFN8O/c1-14(29-24-22(18(25)11-13-28-24)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)23-31-33-34(2)32-23/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
0.5n/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 expresed in CHO cells


J Med Chem 47: 6439-42 (2004)


Article DOI: 10.1021/jm049394l
BindingDB Entry DOI: 10.7270/Q22B8XHM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rabbit bradykinin B1 receptor


J Med Chem 47: 6439-42 (2004)


Article DOI: 10.1021/jm049394l
BindingDB Entry DOI: 10.7270/Q22B8XHM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50157511
PNG
(CHEMBL387638 | N-(4-chloro-2-{(R)-1-[3'-fluoro-2'-...)
Show SMILES C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(cc1)-c1cccc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C24H20ClFN8O/c1-14(29-24-22(18(25)11-13-28-24)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)23-31-33-34(2)32-23/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1
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PC cid
PC sid
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Article
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n/an/a 1.17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor expresed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calciu...


J Med Chem 47: 6439-42 (2004)


Article DOI: 10.1021/jm049394l
BindingDB Entry DOI: 10.7270/Q22B8XHM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Oryctolagus cuniculus)
BDBM50157511
PNG
(CHEMBL387638 | N-(4-chloro-2-{(R)-1-[3'-fluoro-2'-...)
Show SMILES C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(cc1)-c1cccc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C24H20ClFN8O/c1-14(29-24-22(18(25)11-13-28-24)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)23-31-33-34(2)32-23/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at rabbit bradykinin B1 receptor assessed by FLIPR assay


J Med Chem 47: 6439-42 (2004)


Article DOI: 10.1021/jm049394l
BindingDB Entry DOI: 10.7270/Q22B8XHM
More data for this
Ligand-Target Pair