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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50047040   
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
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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
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
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)


Article DOI: 10.1016/j.bmcl.2015.10.084
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
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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50145197
PNG
(CHEMBL3394207)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
Show InChI InChI=1S/C25H31N3O4S/c1-4-5-13-32-25(29)27-33(30,31)24-10-9-20(14-19(2)3)16-23(24)22-8-6-7-21(15-22)17-28-12-11-26-18-28/h6-12,15-16,18-19H,4-5,13-14,17H2,1-3H3,(H,27,29)
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12n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030814
PNG
(CHEMBL2086892)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-11-30-23(27)25-32(28,29)22-21(14-20(31-22)12-17(2)3)19-8-6-7-18(13-19)15-26-10-9-24-16-26/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,25,27)
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18n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
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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40n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50240609
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
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>1.00E+4n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
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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n/an/a 0.700n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50049195
PNG
(3-[(2'-(butylsulfonylcarbamate)-3'-propyl-1,1'-bip...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
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n/an/a 4.20n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/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)


Article DOI: 10.1016/j.bmcl.2015.10.084
BindingDB Entry DOI: 10.7270/Q2SN0BT6
More data for this
Ligand-Target Pair