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Compile Data Set for Download or QSAR

Found 1556 hits with Last Name = 'alli' and Initial = 'c'   
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
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030815
PNG
(CHEMBL404594)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(O)=O |wU:8.7,25.27,wD:41.44,4.4,15.16,29.31,45.48,2.2,62.65,(8.44,-18.06,;9.36,-17.24,;9.05,-15.73,;7.88,-15.34,;10.19,-14.7,;9.88,-13.19,;11.03,-12.16,;12.2,-12.55,;10.71,-10.66,;11.74,-9.51,;10.97,-8.18,;9.46,-8.5,;9.33,-10.02,;7.99,-10.79,;7.99,-12.02,;6.66,-10.02,;5.32,-10.79,;5.32,-12.33,;4.07,-13.22,;4.55,-14.68,;6.09,-14.68,;6.56,-13.21,;6.66,-8.48,;5.33,-7.71,;4.43,-8.22,;5.33,-6.17,;3.99,-5.39,;4,-3.85,;5.06,-3.24,;2.66,-3.08,;1.33,-3.85,;-.01,-3.08,;-1.34,-3.84,;-2.67,-3.07,;-2.67,-1.53,;-3.73,-.91,;-1.33,-.76,;,-1.54,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4.01,.77,;5.35,1.53,;5.36,3.07,;4.29,3.69,;6.69,3.84,;6.7,5.37,;8.04,6.14,;8.04,7.68,;9.38,8.44,;9.39,9.99,;10.45,10.6,;8.32,10.61,;8.03,3.06,;8.02,1.52,;6.94,.91,;9.35,.74,;9.34,-.8,;10.22,-1.32,;2.68,1.54,;1.61,.93,;2.69,2.78,;6.66,-5.4,;7.73,-6.01,;6.66,-3.86,;7.73,-3.24,;11.66,-15.17,;11.91,-16.38,;12.58,-14.35,)|
Show InChI InChI=1S/C46H73N13O10/c1-8-26(5)37(43(66)55-33(21-29-22-50-24-52-29)44(67)59-19-11-13-34(59)41(64)58-38(45(68)69)27(6)9-2)57-40(63)32(20-28-14-16-30(60)17-15-28)54-42(65)36(25(3)4)56-39(62)31(53-35(61)23-49-7)12-10-18-51-46(47)48/h14-17,22,24-27,31-34,36-38,49,60H,8-13,18-21,23H2,1-7H3,(H,50,52)(H,53,61)(H,54,65)(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,68,69)(H4,47,48,51)/t26-,27-,31-,32-,33-,34-,36-,37-,38-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to type-2 angiotensin-2 receptor (unknown origin)


Bioorg Med Chem Lett 26: 1355-9 (2016)


BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030815
PNG
(CHEMBL404594)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(O)=O |wU:8.7,25.27,wD:41.44,4.4,15.16,29.31,45.48,2.2,62.65,(8.44,-18.06,;9.36,-17.24,;9.05,-15.73,;7.88,-15.34,;10.19,-14.7,;9.88,-13.19,;11.03,-12.16,;12.2,-12.55,;10.71,-10.66,;11.74,-9.51,;10.97,-8.18,;9.46,-8.5,;9.33,-10.02,;7.99,-10.79,;7.99,-12.02,;6.66,-10.02,;5.32,-10.79,;5.32,-12.33,;4.07,-13.22,;4.55,-14.68,;6.09,-14.68,;6.56,-13.21,;6.66,-8.48,;5.33,-7.71,;4.43,-8.22,;5.33,-6.17,;3.99,-5.39,;4,-3.85,;5.06,-3.24,;2.66,-3.08,;1.33,-3.85,;-.01,-3.08,;-1.34,-3.84,;-2.67,-3.07,;-2.67,-1.53,;-3.73,-.91,;-1.33,-.76,;,-1.54,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4.01,.77,;5.35,1.53,;5.36,3.07,;4.29,3.69,;6.69,3.84,;6.7,5.37,;8.04,6.14,;8.04,7.68,;9.38,8.44,;9.39,9.99,;10.45,10.6,;8.32,10.61,;8.03,3.06,;8.02,1.52,;6.94,.91,;9.35,.74,;9.34,-.8,;10.22,-1.32,;2.68,1.54,;1.61,.93,;2.69,2.78,;6.66,-5.4,;7.73,-6.01,;6.66,-3.86,;7.73,-3.24,;11.66,-15.17,;11.91,-16.38,;12.58,-14.35,)|
Show InChI InChI=1S/C46H73N13O10/c1-8-26(5)37(43(66)55-33(21-29-22-50-24-52-29)44(67)59-19-11-13-34(59)41(64)58-38(45(68)69)27(6)9-2)57-40(63)32(20-28-14-16-30(60)17-15-28)54-42(65)36(25(3)4)56-39(62)31(53-35(61)23-49-7)12-10-18-51-46(47)48/h14-17,22,24-27,31-34,36-38,49,60H,8-13,18-21,23H2,1-7H3,(H,50,52)(H,53,61)(H,54,65)(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,68,69)(H4,47,48,51)/t26-,27-,31-,32-,33-,34-,36-,37-,38-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor (unknown origin)


ACS Med Chem Lett 5: 1129-32 (2014)


Article DOI: 10.1021/ml500278g
BindingDB Entry DOI: 10.7270/Q2BV7J7R
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50236697
PNG
(5-L-isoleucineangiotensin II | 5-isoleucine-angiot...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:4.4,47.47,60.63,35.36,20.21,wD:2.2,24.32,8.17,64.66,(24.13,1.24,;24.1,-.31,;25.42,-1.09,;26.77,-.35,;25.4,-2.63,;24.05,-3.38,;22.73,-2.59,;22.75,-1.05,;21.38,-3.34,;21.36,-4.88,;22.68,-5.66,;24.01,-4.93,;25.33,-5.71,;25.32,-7.24,;26.64,-8.05,;23.97,-8.01,;22.65,-7.22,;20.06,-2.55,;18.71,-3.29,;18.68,-4.83,;17.38,-2.5,;16.04,-3.25,;14.72,-2.46,;14.74,-.92,;13.37,-3.2,;13.34,-4.74,;14.66,-5.53,;14.64,-7.08,;15.96,-7.87,;15.93,-9.4,;14.59,-10.16,;17.25,-10.21,;12.05,-2.42,;10.69,-3.15,;10.67,-4.69,;9.37,-2.36,;8.03,-3.1,;9.4,-.82,;10.75,-.07,;12.07,-.88,;10.78,1.47,;17.41,-.96,;18.76,-.21,;16.1,-.17,;26.72,-3.43,;26.69,-4.97,;28.07,-2.68,;29.38,-3.48,;30.73,-2.73,;30.75,-1.19,;29.53,-.27,;30.03,1.18,;31.57,1.17,;32.02,-.31,;29.35,-5.02,;28.01,-5.76,;30.54,-5.79,;31.99,-5.25,;32.95,-6.46,;32.1,-7.74,;30.62,-7.33,;29.33,-8.36,;27.89,-7.82,;29.58,-9.88,;28.39,-10.86,;26.95,-10.32,;25.76,-11.3,;26.02,-12.81,;24.84,-13.79,;23.4,-13.26,;23.14,-11.74,;24.32,-10.75,;28.64,-12.38,;27.45,-13.36,;30.08,-12.92,)|
Show InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...


Bioorg Med Chem Lett 26: 1355-9 (2016)


BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50009338
PNG
((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-((S)-5-(d...)
Show SMILES CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O |r,wU:60.63,wD:24.23,36.36,43.43,56.59,17.16,6.5,(6.84,-31.4,;5.3,-31.4,;4.53,-30.07,;2.99,-30.07,;2.22,-31.4,;2.22,-28.73,;2.99,-27.4,;4.53,-27.4,;5.3,-26.07,;4.53,-24.73,;5.3,-23.4,;6.84,-23.4,;7.61,-24.73,;7.61,-22.07,;2.22,-26.07,;2.99,-24.73,;.68,-26.07,;-.09,-24.73,;.68,-23.4,;2.22,-23.4,;-.09,-22.07,;-1.63,-24.73,;-2.4,-23.4,;-2.4,-26.07,;-3.94,-26.07,;-4.71,-24.73,;-6.25,-24.73,;-7.02,-23.4,;-8.56,-23.4,;-9.33,-24.73,;-10.87,-24.73,;-8.56,-26.07,;-7.02,-26.07,;-4.71,-27.4,;-6.25,-27.4,;-3.94,-28.73,;-4.71,-30.07,;-6.25,-30.07,;-7.02,-28.73,;-7.02,-31.4,;-3.94,-31.4,;-2.4,-31.4,;-4.71,-32.73,;-3.94,-34.07,;-4.71,-35.4,;-6.25,-35.4,;-7.15,-34.16,;-8.62,-34.63,;-8.62,-36.17,;-7.15,-36.65,;-2.4,-34.07,;-1.63,-32.73,;-1.63,-35.4,;-2.26,-36.81,;-1.12,-37.84,;.22,-37.07,;-.1,-35.56,;.93,-34.42,;.45,-32.95,;2.42,-34.82,;3.5,-33.73,;3.11,-32.24,;5,-34.13,;6.09,-33.04,;5.39,-35.61,)|
Show InChI InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to AT1 receptor (unknown origin)


ACS Med Chem Lett 5: 1129-32 (2014)


Article DOI: 10.1021/ml500278g
BindingDB Entry DOI: 10.7270/Q2BV7J7R
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50009338
PNG
((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-((S)-5-(d...)
Show SMILES CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O |r,wU:60.63,wD:24.23,36.36,43.43,56.59,17.16,6.5,(6.84,-31.4,;5.3,-31.4,;4.53,-30.07,;2.99,-30.07,;2.22,-31.4,;2.22,-28.73,;2.99,-27.4,;4.53,-27.4,;5.3,-26.07,;4.53,-24.73,;5.3,-23.4,;6.84,-23.4,;7.61,-24.73,;7.61,-22.07,;2.22,-26.07,;2.99,-24.73,;.68,-26.07,;-.09,-24.73,;.68,-23.4,;2.22,-23.4,;-.09,-22.07,;-1.63,-24.73,;-2.4,-23.4,;-2.4,-26.07,;-3.94,-26.07,;-4.71,-24.73,;-6.25,-24.73,;-7.02,-23.4,;-8.56,-23.4,;-9.33,-24.73,;-10.87,-24.73,;-8.56,-26.07,;-7.02,-26.07,;-4.71,-27.4,;-6.25,-27.4,;-3.94,-28.73,;-4.71,-30.07,;-6.25,-30.07,;-7.02,-28.73,;-7.02,-31.4,;-3.94,-31.4,;-2.4,-31.4,;-4.71,-32.73,;-3.94,-34.07,;-4.71,-35.4,;-6.25,-35.4,;-7.15,-34.16,;-8.62,-34.63,;-8.62,-36.17,;-7.15,-36.65,;-2.4,-34.07,;-1.63,-32.73,;-1.63,-35.4,;-2.26,-36.81,;-1.12,-37.84,;.22,-37.07,;-.1,-35.56,;.93,-34.42,;.45,-32.95,;2.42,-34.82,;3.5,-33.73,;3.11,-32.24,;5,-34.13,;6.09,-33.04,;5.39,-35.61,)|
Show InChI InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to type-2 angiotensin-2 receptor (unknown origin)


Bioorg Med Chem Lett 26: 1355-9 (2016)


BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50009338
PNG
((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-((S)-5-(d...)
Show SMILES CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O |r,wU:60.63,wD:24.23,36.36,43.43,56.59,17.16,6.5,(6.84,-31.4,;5.3,-31.4,;4.53,-30.07,;2.99,-30.07,;2.22,-31.4,;2.22,-28.73,;2.99,-27.4,;4.53,-27.4,;5.3,-26.07,;4.53,-24.73,;5.3,-23.4,;6.84,-23.4,;7.61,-24.73,;7.61,-22.07,;2.22,-26.07,;2.99,-24.73,;.68,-26.07,;-.09,-24.73,;.68,-23.4,;2.22,-23.4,;-.09,-22.07,;-1.63,-24.73,;-2.4,-23.4,;-2.4,-26.07,;-3.94,-26.07,;-4.71,-24.73,;-6.25,-24.73,;-7.02,-23.4,;-8.56,-23.4,;-9.33,-24.73,;-10.87,-24.73,;-8.56,-26.07,;-7.02,-26.07,;-4.71,-27.4,;-6.25,-27.4,;-3.94,-28.73,;-4.71,-30.07,;-6.25,-30.07,;-7.02,-28.73,;-7.02,-31.4,;-3.94,-31.4,;-2.4,-31.4,;-4.71,-32.73,;-3.94,-34.07,;-4.71,-35.4,;-6.25,-35.4,;-7.15,-34.16,;-8.62,-34.63,;-8.62,-36.17,;-7.15,-36.65,;-2.4,-34.07,;-1.63,-32.73,;-1.63,-35.4,;-2.26,-36.81,;-1.12,-37.84,;.22,-37.07,;-.1,-35.56,;.93,-34.42,;.45,-32.95,;2.42,-34.82,;3.5,-33.73,;3.11,-32.24,;5,-34.13,;6.09,-33.04,;5.39,-35.61,)|
Show InChI InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1
PDB

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Article
PubMed
0.380n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor (unknown origin)


ACS Med Chem Lett 5: 1129-32 (2014)


Article DOI: 10.1021/ml500278g
BindingDB Entry DOI: 10.7270/Q2BV7J7R
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor (unknown origin)


ACS Med Chem Lett 5: 1129-32 (2014)


Article DOI: 10.1021/ml500278g
BindingDB Entry DOI: 10.7270/Q2BV7J7R
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to pig AT2 receptor


Bioorg Med Chem Lett 24: 476-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.040
BindingDB Entry DOI: 10.7270/Q2B859KQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to type-2 angiotensin-2 receptor (unknown origin)


Bioorg Med Chem Lett 26: 1355-9 (2016)


BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156167
PNG
(CHEMBL361927 | butyl (5-isobutylthien-2-yl)sulfony...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2C)cc1
Show InChI InChI=1S/C24H31N3O4S2/c1-5-6-13-31-24(28)26-33(29,30)23-22(15-21(32-23)14-17(2)3)20-9-7-19(8-10-20)16-27-12-11-25-18(27)4/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,26,28)
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0.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM12072
PNG
((R)-[1-(4-Methoxybiphenyl-4-sulfonylamino)-2-methy...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)P(O)(O)=O |r|
Show InChI InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1
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0.600 -52.6n/an/an/an/an/a7.525



Istituto di Cristallografia



Assay Description
Inhibition of the matrix metalloproteinases MMP-2, MMP-3, and MMP-8 has been determined by continuously monitoring the hydrolysis of the fluorescent ...


J Med Chem 49: 923-31 (2006)


Article DOI: 10.1021/jm050787+
BindingDB Entry DOI: 10.7270/Q2348HM7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030815
PNG
(CHEMBL404594)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(O)=O |wU:8.7,25.27,wD:41.44,4.4,15.16,29.31,45.48,2.2,62.65,(8.44,-18.06,;9.36,-17.24,;9.05,-15.73,;7.88,-15.34,;10.19,-14.7,;9.88,-13.19,;11.03,-12.16,;12.2,-12.55,;10.71,-10.66,;11.74,-9.51,;10.97,-8.18,;9.46,-8.5,;9.33,-10.02,;7.99,-10.79,;7.99,-12.02,;6.66,-10.02,;5.32,-10.79,;5.32,-12.33,;4.07,-13.22,;4.55,-14.68,;6.09,-14.68,;6.56,-13.21,;6.66,-8.48,;5.33,-7.71,;4.43,-8.22,;5.33,-6.17,;3.99,-5.39,;4,-3.85,;5.06,-3.24,;2.66,-3.08,;1.33,-3.85,;-.01,-3.08,;-1.34,-3.84,;-2.67,-3.07,;-2.67,-1.53,;-3.73,-.91,;-1.33,-.76,;,-1.54,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4.01,.77,;5.35,1.53,;5.36,3.07,;4.29,3.69,;6.69,3.84,;6.7,5.37,;8.04,6.14,;8.04,7.68,;9.38,8.44,;9.39,9.99,;10.45,10.6,;8.32,10.61,;8.03,3.06,;8.02,1.52,;6.94,.91,;9.35,.74,;9.34,-.8,;10.22,-1.32,;2.68,1.54,;1.61,.93,;2.69,2.78,;6.66,-5.4,;7.73,-6.01,;6.66,-3.86,;7.73,-3.24,;11.66,-15.17,;11.91,-16.38,;12.58,-14.35,)|
Show InChI InChI=1S/C46H73N13O10/c1-8-26(5)37(43(66)55-33(21-29-22-50-24-52-29)44(67)59-19-11-13-34(59)41(64)58-38(45(68)69)27(6)9-2)57-40(63)32(20-28-14-16-30(60)17-15-28)54-42(65)36(25(3)4)56-39(62)31(53-35(61)23-49-7)12-10-18-51-46(47)48/h14-17,22,24-27,31-34,36-38,49,60H,8-13,18-21,23H2,1-7H3,(H,50,52)(H,53,61)(H,54,65)(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,68,69)(H4,47,48,51)/t26-,27-,31-,32-,33-,34-,36-,37-,38-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to AT1 receptor (unknown origin)


ACS Med Chem Lett 5: 1129-32 (2014)


Article DOI: 10.1021/ml500278g
BindingDB Entry DOI: 10.7270/Q2BV7J7R
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50199326
PNG
(CHEMBL217673 | N-butyloxycarbonyl-2-(4-imidazol-1-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C25H31N3O4S/c1-4-5-14-32-25(29)27-33(30,31)24-11-8-21(15-19(2)3)16-23(24)22-9-6-20(7-10-22)17-28-13-12-26-18-28/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3,(H,27,29)
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0.700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to type-2 angiotensin-2 receptor (unknown origin)


Bioorg Med Chem Lett 26: 1355-9 (2016)


BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50141059
PNG
(CHEMBL289614 | L-162782 | N-Butyloxycarbonyl-4'-(2...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C32H40N4O4S/c1-7-9-16-40-32(37)35-41(38,39)28-15-12-25(17-21(3)4)19-27(28)26-13-10-24(11-14-26)20-36-29(8-2)34-30-22(5)18-23(6)33-31(30)36/h10-15,18-19,21H,7-9,16-17,20H2,1-6H3,(H,35,37)
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0.700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50199326
PNG
(CHEMBL217673 | N-butyloxycarbonyl-2-(4-imidazol-1-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C25H31N3O4S/c1-4-5-14-32-25(29)27-33(30,31)24-11-8-21(15-19(2)3)16-23(24)22-9-6-20(7-10-22)17-28-13-12-26-18-28/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3,(H,27,29)
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0.700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50251514
PNG
(CHEMBL480906 | N-Butoxycarbonyl-3-[4-(N-benzylcarb...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H32N2O5S2/c1-4-5-15-34-27(31)29-36(32,33)26-24(17-23(35-26)16-19(2)3)21-11-13-22(14-12-21)25(30)28-18-20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16,18H2,1-3H3,(H,28,30)(H,29,31)
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1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50049189
PNG
(3-[4-(2-Ethyl-57-dimethyl-imidazo[45-b]pyridin-3-y...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
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1.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT1 receptor in rat liver membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50049189
PNG
(3-[4-(2-Ethyl-57-dimethyl-imidazo[45-b]pyridin-3-y...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
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2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50016848
PNG
(CHEMBL3276408)
Show SMILES [I-].[I-].C(CCC[n+]1c2ccccc2cc2ccccc12)CC[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C32H30N2.2HI/c1(11-21-33-29-17-7-3-13-25(29)23-26-14-4-8-18-30(26)33)2-12-22-34-31-19-9-5-15-27(31)24-28-16-6-10-20-32(28)34;;/h3-10,13-20,23-24H,1-2,11-12,21-22H2;2*1H/q+2;;/p-2
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor comp...


J Med Chem 20: 1617-23 (1978)


BindingDB Entry DOI: 10.7270/Q29025BQ
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50141059
PNG
(CHEMBL289614 | L-162782 | N-Butyloxycarbonyl-4'-(2...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C32H40N4O4S/c1-7-9-16-40-32(37)35-41(38,39)28-15-12-25(17-21(3)4)19-27(28)26-13-10-24(11-14-26)20-36-29(8-2)34-30-22(5)18-23(6)33-31(30)36/h10-15,18-19,21H,7-9,16-17,20H2,1-6H3,(H,35,37)
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2.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT1 receptor in rat liver membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50016848
PNG
(CHEMBL3276408)
Show SMILES [I-].[I-].C(CCC[n+]1c2ccccc2cc2ccccc12)CC[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C32H30N2.2HI/c1(11-21-33-29-17-7-3-13-25(29)23-26-14-4-8-18-30(26)33)2-12-22-34-31-19-9-5-15-27(31)24-28-16-6-10-20-32(28)34;;/h3-10,13-20,23-24H,1-2,11-12,21-22H2;2*1H/q+2;;/p-2
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis


J Med Chem 20: 1617-23 (1978)


BindingDB Entry DOI: 10.7270/Q29025BQ
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321070
PNG
(CHEMBL1164560 | N-Butyloxycarbonyl-3-(4-pyrazole-1...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cccn2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-13-30-23(27)25-32(28,29)22-21(15-20(31-22)14-17(2)3)19-9-7-18(8-10-19)16-26-12-6-11-24-26/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,25,27)
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2.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50251489
PNG
(CHEMBL481089 | butyl 5-isobutyl-3-(4-(isopropylcar...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)NC(C)C
Show InChI InChI=1S/C23H32N2O5S2/c1-6-7-12-30-23(27)25-32(28,29)22-20(14-19(31-22)13-15(2)3)17-8-10-18(11-9-17)21(26)24-16(4)5/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,24,26)(H,25,27)
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2.60n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50049189
PNG
(3-[4-(2-Ethyl-57-dimethyl-imidazo[45-b]pyridin-3-y...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
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2.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.


J Med Chem 47: 1536-46 (2004)


Article DOI: 10.1021/jm031031i
BindingDB Entry DOI: 10.7270/Q2NS0TBV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50049189
PNG
(3-[4-(2-Ethyl-57-dimethyl-imidazo[45-b]pyridin-3-y...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
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2.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321064
PNG
(CHEMBL1165175 | N-Butyloxycarbonyl-3-[4-(1-methyl-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)c1nccn1C
Show InChI InChI=1S/C24H29N3O5S2/c1-5-6-13-32-24(29)26-34(30,31)23-20(15-19(33-23)14-16(2)3)17-7-9-18(10-8-17)21(28)22-25-11-12-27(22)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,26,29)
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2.90n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50251488
PNG
(CHEMBL521093 | N-Butoxycarbonyl-3-[4-(N,N-diethylc...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)N(CC)CC
Show InChI InChI=1S/C24H34N2O5S2/c1-6-9-14-31-24(28)25-33(29,30)23-21(16-20(32-23)15-17(4)5)18-10-12-19(13-11-18)22(27)26(7-2)8-3/h10-13,16-17H,6-9,14-15H2,1-5H3,(H,25,28)
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3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50251537
PNG
(CHEMBL479399 | butyl 5-isobutyl-3-(4-(piperidine-1...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H34N2O5S2/c1-4-5-15-32-25(29)26-34(30,31)24-22(17-21(33-24)16-18(2)3)19-9-11-20(12-10-19)23(28)27-13-7-6-8-14-27/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,26,29)
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3.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156172
PNG
(CHEMBL190577 | butyl (5-isobutylthien-2-yl)sulfony...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3ccccc23)cc1
Show InChI InChI=1S/C29H35N3O4S2/c1-5-7-16-36-29(33)31-38(34,35)28-24(18-23(37-28)17-20(3)4)22-14-12-21(13-15-22)19-32-26-11-9-8-10-25(26)30-27(32)6-2/h8-15,18,20H,5-7,16-17,19H2,1-4H3,(H,31,33)
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3.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321083
PNG
(CHEMBL1164113 | N-Butyloxycarbonyl-3-[4-(thiazole-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2nccs2)cc1
Show InChI InChI=1S/C23H28N2O4S3/c1-4-5-11-29-23(26)25-32(27,28)22-20(15-19(31-22)13-16(2)3)18-8-6-17(7-9-18)14-21-24-10-12-30-21/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3,(H,25,26)
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3.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321067
PNG
(CHEMBL1165261 | N-Butyloxycarbonyl-3-[4-(2-methyl-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)c1ccnn1C
Show InChI InChI=1S/C24H29N3O5S2/c1-5-6-13-32-24(29)26-34(30,31)23-20(15-19(33-23)14-16(2)3)17-7-9-18(10-8-17)22(28)21-11-12-25-27(21)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,26,29)
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3.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321074
PNG
(CHEMBL1164870 | N-Butyloxycarbonyl-3-[4-(2-oxo-pyr...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCCC2=O)cc1
Show InChI InChI=1S/C24H32N2O5S2/c1-4-5-13-31-24(28)25-33(29,30)23-21(15-20(32-23)14-17(2)3)19-10-8-18(9-11-19)16-26-12-6-7-22(26)27/h8-11,15,17H,4-7,12-14,16H2,1-3H3,(H,25,28)
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3.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321078
PNG
(CHEMBL1164104 | N-Butyloxycarbonyl-3-[4-(3,4,4-tri...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)N(C)C(C)(C)C2=O)cc1
Show InChI InChI=1S/C26H35N3O6S2/c1-7-8-13-35-24(31)27-37(33,34)22-21(15-20(36-22)14-17(2)3)19-11-9-18(10-12-19)16-29-23(30)26(4,5)28(6)25(29)32/h9-12,15,17H,7-8,13-14,16H2,1-6H3,(H,27,31)
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3.60n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321084
PNG
(CHEMBL1164531 | N-Butyloxycarbonyl-3-(4-oxazol-2-y...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ncco2)cc1
Show InChI InChI=1S/C23H28N2O5S2/c1-4-5-11-30-23(26)25-32(27,28)22-20(15-19(31-22)13-16(2)3)18-8-6-17(7-9-18)14-21-24-10-12-29-21/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3,(H,25,26)
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3.90n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156168
PNG
(CHEMBL366210 | butyl (5-isobutylthien-2-yl)sulfony...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C27H31N3O4S2/c1-4-5-14-34-27(31)29-36(32,33)26-23(16-22(35-26)15-19(2)3)21-12-10-20(11-13-21)17-30-18-28-24-8-6-7-9-25(24)30/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3,(H,29,31)
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4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM12075
PNG
((2S)-2-{[4-(4-bromophenyl)benzene]sulfonamido}-3-m...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(O)=O |r|
Show InChI InChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m0/s1
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4.40 -47.7n/an/an/an/an/a7.525



Istituto di Cristallografia



Assay Description
Inhibition of the matrix metalloproteinases MMP-2, MMP-3, and MMP-8 has been determined by continuously monitoring the hydrolysis of the fluorescent ...


J Med Chem 49: 923-31 (2006)


Article DOI: 10.1021/jm050787+
BindingDB Entry DOI: 10.7270/Q2348HM7
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50141044
PNG
(CHEMBL291124 | N-Butyloxycarbonyl-5-isobutyl-3-{4-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(cc3c2=O)N(CC)C(C)=O)cc1
Show InChI InChI=1S/C35H44N4O6S2/c1-7-10-18-45-35(42)37-47(43,44)34-29(21-28(46-34)19-23(4)5)26-14-12-25(13-15-26)22-39-32(11-8-2)36-31-17-16-27(20-30(31)33(39)41)38(9-3)24(6)40/h12-17,20-21,23H,7-11,18-19,22H2,1-6H3,(H,37,42)
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4.60n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.


J Med Chem 47: 1536-46 (2004)


Article DOI: 10.1021/jm031031i
BindingDB Entry DOI: 10.7270/Q2NS0TBV
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM12072
PNG
((R)-[1-(4-Methoxybiphenyl-4-sulfonylamino)-2-methy...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)P(O)(O)=O |r|
Show InChI InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1
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5 -47.4n/an/an/an/an/a7.525



Istituto di Cristallografia



Assay Description
Inhibition of the matrix metalloproteinases MMP-2, MMP-3, and MMP-8 has been determined by continuously monitoring the hydrolysis of the fluorescent ...


J Med Chem 49: 923-31 (2006)


Article DOI: 10.1021/jm050787+
BindingDB Entry DOI: 10.7270/Q2348HM7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50251513
PNG
(CHEMBL520421 | butyl 3-(4-(cyclohexylcarbamoyl)phe...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C26H36N2O5S2/c1-4-5-15-33-26(30)28-35(31,32)25-23(17-22(34-25)16-18(2)3)19-11-13-20(14-12-19)24(29)27-21-9-7-6-8-10-21/h11-14,17-18,21H,4-10,15-16H2,1-3H3,(H,27,29)(H,28,30)
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6.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50251536
PNG
(CHEMBL517685 | butyl 5-isobutyl-3-(4-(pyrrolidine-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(cc1)C(=O)N1CCCC1
Show InChI InChI=1S/C24H32N2O5S2/c1-4-5-14-31-24(28)25-33(29,30)23-21(16-20(32-23)15-17(2)3)18-8-10-19(11-9-18)22(27)26-12-6-7-13-26/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,25,28)
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6.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50016849
PNG
(CHEMBL3276410)
Show SMILES [Br-].[Br-].C(CCC[n+]1cc2ccccc2c2ccccc12)CC[n+]1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C32H30N2.2BrH/c1(11-21-33-23-25-13-3-5-15-27(25)29-17-7-9-19-31(29)33)2-12-22-34-24-26-14-4-6-16-28(26)30-18-8-10-20-32(30)34;;/h3-10,13-20,23-24H,1-2,11-12,21-22H2;2*1H/q+2;;/p-2
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6.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis


J Med Chem 20: 1617-23 (1978)


BindingDB Entry DOI: 10.7270/Q29025BQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50016849
PNG
(CHEMBL3276410)
Show SMILES [Br-].[Br-].C(CCC[n+]1cc2ccccc2c2ccccc12)CC[n+]1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C32H30N2.2BrH/c1(11-21-33-23-25-13-3-5-15-27(25)29-17-7-9-19-31(29)33)2-12-22-34-24-26-14-4-6-16-28(26)30-18-8-10-20-32(30)34;;/h3-10,13-20,23-24H,1-2,11-12,21-22H2;2*1H/q+2;;/p-2
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6.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor comp...


J Med Chem 20: 1617-23 (1978)


BindingDB Entry DOI: 10.7270/Q29025BQ
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Sus scrofa)
BDBM50221297
PNG
(CHEMBL239393 | N-butyloxycarbonyl-3-[4-(N,N-dimeth...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)C)cc1
Show InChI InChI=1S/C23H32N2O5S2/c1-6-7-12-30-23(27)24-32(28,29)22-20(15-19(31-22)13-16(2)3)18-10-8-17(9-11-18)14-21(26)25(4)5/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,24,27)
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7n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane


Bioorg Med Chem 16: 6841-9 (2008)


Article DOI: 10.1016/j.bmc.2008.05.066
BindingDB Entry DOI: 10.7270/Q22F7N7C
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156174
PNG
(CHEMBL190811 | butyl (5-isobutylthien-2-yl)sulfony...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc3cccnc23)cc1
Show InChI InChI=1S/C26H30N4O4S2/c1-4-5-13-34-26(31)29-36(32,33)25-22(15-21(35-25)14-18(2)3)20-10-8-19(9-11-20)16-30-17-28-23-7-6-12-27-24(23)30/h6-12,15,17-18H,4-5,13-14,16H2,1-3H3,(H,29,31)
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7.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50321069
PNG
(CHEMBL1165505 | N-Butyloxycarbonyl-3-[4-(4-trifluo...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H28F3N3O4S2/c1-4-5-10-34-23(31)29-36(32,33)22-20(12-19(35-22)11-16(2)3)18-8-6-17(7-9-18)13-30-14-21(28-15-30)24(25,26)27/h6-9,12,14-16H,4-5,10-11,13H2,1-3H3,(H,29,31)
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7.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting


Bioorg Med Chem 18: 4570-90 (2010)


Article DOI: 10.1016/j.bmc.2010.03.064
BindingDB Entry DOI: 10.7270/Q2VD70F0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50016848
PNG
(CHEMBL3276408)
Show SMILES [I-].[I-].C(CCC[n+]1c2ccccc2cc2ccccc12)CC[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C32H30N2.2HI/c1(11-21-33-29-17-7-3-13-25(29)23-26-14-4-8-18-30(26)33)2-12-22-34-31-19-9-5-15-27(31)24-28-16-6-10-20-32(28)34;;/h3-10,13-20,23-24H,1-2,11-12,21-22H2;2*1H/q+2;;/p-2
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7.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor comp...


J Med Chem 20: 1617-23 (1978)


BindingDB Entry DOI: 10.7270/Q29025BQ
More data for this
Ligand-Target Pair
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