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BDBM50229295 (R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide::CHEMBL402831

SMILES: C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1

InChI Key: InChIKey=RVBQIDXHOLKEKQ-LILOVNGRSA-N

Data: 6 KI  1 IC50

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50229295   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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))
BDBM50229295
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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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))
BDBM50229295
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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1.85n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to monkey 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
BDKRB1


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



Merck Research Laboratories

Curated by ChEMBL


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


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


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


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rabbit 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


(Canis familiaris)
BDBM50229295
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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205n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dog 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))
BDBM50229295
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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n/an/a 4.47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor by FLIPR assay


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