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PubMed code 32030982

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
Type-1 angiotensin II receptor A


(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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 3.90n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang II from AT1 receptor in rat liver membranes

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50282396
PNG
((S)-1-(4-Dimethylamino-3-methyl-benzyl)-5-diphenyl...)
Show SMILES CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C
Show InChI InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human AT1 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A


(RAT)		BDBM50514581
PNG
(CHEMBL1885579)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(O)=O |wD:15.23,4.4,25.54,55.67,33.42,8.7,2.2,(24.22,-16.21,;22.68,-16.15,;21.86,-17.46,;22.57,-18.82,;20.32,-17.4,;19.5,-18.7,;17.96,-18.64,;17.24,-17.28,;17.14,-19.94,;17.71,-21.37,;16.52,-22.36,;15.22,-21.54,;15.6,-20.04,;14.61,-18.86,;15.15,-17.42,;13.1,-19.12,;12.14,-20.33,;12.72,-21.76,;14.21,-22.14,;14.31,-23.68,;12.88,-24.25,;11.89,-23.07,;12.52,-17.69,;11,-17.47,;10.05,-18.68,;10.43,-16.04,;8.9,-15.82,;8.33,-14.39,;6.81,-14.17,;6.24,-12.74,;4.71,-12.52,;4.14,-11.09,;5.09,-9.88,;2.62,-10.87,;1.66,-12.08,;.14,-11.86,;-.81,-13.07,;-2.34,-12.85,;-3.29,-14.06,;-2.72,-15.49,;-4.81,-13.84,;2.05,-9.44,;.52,-9.22,;-.43,-10.43,;-.05,-7.79,;-1.57,-7.57,;-2.15,-6.14,;-3.67,-5.92,;-4.24,-4.49,;-3.29,-3.28,;-1.76,-3.5,;-1.19,-4.93,;11.38,-14.83,;12.91,-15.05,;13.48,-16.48,;13.86,-13.84,;13.29,-12.41,;11.76,-12.19,;10.81,-13.4,;9.29,-13.18,;8.71,-11.75,;7.19,-11.53,;9.67,-10.54,;11.19,-10.76,;15.38,-14.06,;16.34,-12.85,;15.76,-11.42,;17.86,-13.07,;18.81,-11.86,;20.34,-12.08,;20.91,-13.51,;19.96,-14.72,;18.43,-14.5,;19.6,-16.03,;20.62,-14.82,;18.06,-15.97,)|
Show InChI InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
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 1.70E+3n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang II from AT1 receptor in rat SMC membranes incubated for 60 mins by gamma counting method

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A


(RAT)		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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>1.00E+4n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang II from AT1 receptor in rat liver membranes

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50282396
PNG
((S)-1-(4-Dimethylamino-3-methyl-benzyl)-5-diphenyl...)
Show SMILES CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C
Show InChI InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
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 1.20E+5n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human AT2 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Proto-oncogene Mas


(Homo sapiens)		BDBM50514583
PNG
(CHEMBL4578721)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C39H60N12O11/c1-6-20(4)31(37(60)49-28(15-23-17-43-18-45-23)34(57)46-21(5)38(61)62)51-35(58)27(14-22-9-11-24(52)12-10-22)48-36(59)30(19(2)3)50-33(56)26(8-7-13-44-39(41)42)47-32(55)25(40)16-29(53)54/h9-12,17-21,25-28,30-31,52H,6-8,13-16,40H2,1-5H3,(H,43,45)(H,46,57)(H,47,55)(H,48,59)(H,49,60)(H,50,56)(H,51,58)(H,53,54)(H,61,62)(H4,41,42,44)/t20-,21+,25-,26-,27-,28-,30-,31-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Antagonist activity at N-terminal c-Myc tagged human MasR expressed in HEK293T cells by cAMP accumulation based assay

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of ACE2 (unknown origin)

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Type-1 angiotensin II receptor A


(RAT)		BDBM50369183
PNG
(CHEMBL290214 | L-163491)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C36H40N4O5S/c1-6-8-18-45-36(41)39-46(42,43)32-17-14-28(20-27-10-9-11-30(21-27)44-5)22-31(32)29-15-12-26(13-16-29)23-40-33(7-2)38-34-24(3)19-25(4)37-35(34)40/h9-17,19,21-22H,6-8,18,20,23H2,1-5H3,(H,39,41)
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n/an/a 1.40n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang II from AT1 receptor in rat liver membranes

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Proto-oncogene Mas


(Homo sapiens)		BDBM50514584
PNG
(CHEMBL4303593)
Show SMILES CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(C=O)c(OC)nc2-c2ccccc2)cc1
Show InChI InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)
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n/an/a 21n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal c-Myc tagged human MasR expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50049182
PNG
((S)-5-Benzyloxy-2-diphenylacetyl-6-methoxy-1,2,3,4...)
Show SMILES COc1ccc2CN([C@@H](Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human AT1 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50514582
PNG
(CHEMBL155836)
Show SMILES COc1ccc2CN(C(Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)
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n/an/a 75n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of rat AT2 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50514585
PNG
(CHEMBL4448705)
Show SMILES COc1ccc2CN([C@H](Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human AT1 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50049182
PNG
((S)-5-Benzyloxy-2-diphenylacetyl-6-methoxy-1,2,3,4...)
Show SMILES COc1ccc2CN([C@@H](Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human AT2 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Type-1 angiotensin II receptor A


(RAT)		BDBM50514582
PNG
(CHEMBL155836)
Show SMILES COc1ccc2CN(C(Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)
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n/an/a 2.90E+6n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of rat AT1 receptor

J Med Chem 63: 1978-1995 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01780
BindingDB Entry DOI: 10.7270/Q20868NG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%