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BDBM50035431 5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2-(2-trifluoromethyl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one::5-Butyl-4-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2-(2-trifluoromethyl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one::CHEMBL19018

SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1

InChI Key: InChIKey=DWXCNNUZEBMCMR-UHFFFAOYSA-N

Data: 1 KI  8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50035431   
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
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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1.20n/an/an/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Angiotensin II receptor, type 1


J Med Chem 43: 1993-2006 (2000)


Article DOI: 10.1021/jm990504b
BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 0.780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII


J Med Chem 37: 2808-24 (1994)


Article DOI: 10.1021/jm00043a020
BindingDB Entry DOI: 10.7270/Q2M907QM
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 0.780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid b...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 2.30E+4n/an/an/an/an/an/a



NeoGenesis, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Angiotensin II receptor, type 1 binding


J Med Chem 43: 1993-2006 (2000)


Article DOI: 10.1021/jm990504b
BindingDB Entry DOI: 10.7270/Q2MP53ZS
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without usi...


J Med Chem 36: 2558-68 (1993)


Article DOI: 10.1021/jm00069a015
BindingDB Entry DOI: 10.7270/Q2KP817C
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 1.20n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin AT1 receptor in rabbit aortic membranes


Bioorg Med Chem 18: 8418-56 (2010)


Article DOI: 10.1016/j.bmc.2010.10.043
BindingDB Entry DOI: 10.7270/Q2H70G3T
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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TBA

Curated by ChEMBL


Assay Description
Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1


Bioorg Med Chem Lett 4: 115-120 (1994)


Article DOI: 10.1016/S0960-894X(01)81132-X
BindingDB Entry DOI: 10.7270/Q2057FT4
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50035431
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII


J Med Chem 37: 2808-24 (1994)


Article DOI: 10.1021/jm00043a020
BindingDB Entry DOI: 10.7270/Q2M907QM
More data for this
Ligand-Target Pair