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BDBM50042235 2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one::2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one::BMS 186295::CHEMBL1513::IRBESARTAN

SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1

InChI Key: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N

Data: 9 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 20 hits for monomerid = 50042235   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to AT1 receptor


J Med Chem 55: 9363-92 (2012)


Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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2n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Angiotensin II receptor, type 1 of human hepatoma cell line PLC-PRF-5


J Med Chem 45: 4794-8 (2002)


BindingDB Entry DOI: 10.7270/Q2QC02TH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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2n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5


J Med Chem 43: 2685-97 (2000)


BindingDB Entry DOI: 10.7270/Q22B8X8G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against endothelin receptor type A


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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1.00E+4n/an/an/an/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to ETA receptor


J Med Chem 55: 9363-92 (2012)


Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 8.32E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 2.11E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 7.31E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Hepatology 60: 1015-22 (2014)


Article DOI: 10.1002/hep.27206
BindingDB Entry DOI: 10.7270/Q2TF00N2
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JQ135P
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 7.31E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]- Ang II from type 1 Angiotensin II receptor


Bioorg Med Chem Lett 4: 1527-1530 (1994)


Article DOI: 10.1016/S0960-894X(01)80526-6
BindingDB Entry DOI: 10.7270/Q22V2G29
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125I]-AII to Angiotensin II receptor, type 1 from rat liver membrane


Bioorg Med Chem Lett 4: 157-162 (1994)


Article DOI: 10.1016/S0960-894X(01)81139-2
BindingDB Entry DOI: 10.7270/Q2QN66QV
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membran...


J Med Chem 36: 3371-80 (1993)


BindingDB Entry DOI: 10.7270/Q22Z14M0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 1.95E+5n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.042
BindingDB Entry DOI: 10.7270/Q2WQ052W
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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n/an/a 20.8n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Binding affinity to angiotensin AT1 receptor


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