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BDBM50030714 CHEMBL93907::N-(3-{3-Butyl-4-[2'-(2-chloro-benzoylsulfamoyl)-biphenyl-4-ylmethyl]-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl}-4-chloro-phenyl)-propionamide

SMILES: CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl

InChI Key: InChIKey=MYTHJYFDPXKFIJ-UHFFFAOYSA-N

Data: 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 8 hits for monomerid = 50030714   
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)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.


J Med Chem 38: 3741-58 (1995)


BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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n/an/a 0.170n/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)


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


(RABBIT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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TBA

Assay Description
Antagonist activity at AT1 receptor in rabbit aorta membranes


Citation and Details

Article DOI: 10.1007/s00044-013-0831-x
BindingDB Entry DOI: 10.7270/Q2C82BRJ
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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n/an/a 2.5n/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)


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


(RAT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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TBA

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain


Bioorg Med Chem Lett 4: 2787-2792 (1994)


Article DOI: 10.1016/S0960-894X(01)80595-3
BindingDB Entry DOI: 10.7270/Q2WS8T68
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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TBA

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta


Bioorg Med Chem Lett 4: 2787-2792 (1994)


Article DOI: 10.1016/S0960-894X(01)80595-3
BindingDB Entry DOI: 10.7270/Q2WS8T68
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030714
PNG
(CHEMBL93907 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzoy...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.


J Med Chem 38: 3741-58 (1995)


BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair