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Compile Data Set for Download or QSAR

Found 218 hits with Last Name = 'gaitanopoulos' and Initial = 'de'   
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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50300575
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50300577
PNG
((R)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50011972
PNG
(CHEMBL385189 | Sar-Arg-Val-Tyr-Ile-His-Pro-Thi-OH)
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)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccs1)C(O)=O
Show InChI InChI=1S/C47H69N13O10S/c1-6-27(4)39(44(67)56-34(21-29-23-51-25-53-29)45(68)60-18-8-12-36(60)42(65)57-35(46(69)70)22-31-10-9-19-71-31)59-41(64)33(20-28-13-15-30(61)16-14-28)55-43(66)38(26(2)3)58-40(63)32(54-37(62)24-50-5)11-7-17-52-47(48)49/h9-10,13-16,19,23,25-27,32-36,38-39,50,61H,6-8,11-12,17-18,20-22,24H2,1-5H3,(H,51,53)(H,54,62)(H,55,66)(H,56,67)(H,57,65)(H,58,63)(H,59,64)(H,69,70)(H4,48,49,52)/t27-,32-,33-,34-,35-,36-,38-,39-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-AII specific binding towards angiotensin II receptor in rat mesenteric membranes.

J Med Chem 34: 1514-7 (1991)


BindingDB Entry DOI: 10.7270/Q2TD9WBV
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230790
PNG
(CHEMBL292892)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C23H23N3O6S/c1-2-3-6-21-24-13-18(10-17(23(29)30)11-19-5-4-9-33-19)25(21)14-16-8-7-15(22(27)28)12-20(16)26(31)32/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
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n/an/a 0.150n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor B


(RAT)		BDBM50282363
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C23H22Cl2N2O4S/c1-2-3-6-19-26-12-16(10-15(22(28)29)11-17-5-4-9-32-17)27(19)13-14-7-8-18(23(30)31)21(25)20(14)24/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,28,29)(H,30,31)/b15-10+
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n/an/a 0.160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230779
PNG
(CHEMBL294686)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(29(21)15-16-7-9-17(10-8-16)23(30)31)12-18(22-25-27-28-26-22)13-20-5-4-11-32-20/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+
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n/an/a 0.300n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230811
PNG
(CHEMBL293091)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)-c1nn[nH]n1
Show InChI InChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(12-18(23(30)31)13-20-5-4-11-32-20)29(21)15-16-7-9-17(10-8-16)22-25-27-28-26-22/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+
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n/an/a 0.400n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230778
PNG
(CHEMBL56211)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(23(28)29)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)22(24)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,27)(H,28,29)/b18-12+
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n/an/a 0.560n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230771
PNG
(CHEMBL55510)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C23H24N2O5S/c1-2-3-6-21-24-13-17(11-16(22(27)28)12-18-5-4-9-31-18)25(21)14-15-7-8-19(23(29)30)20(26)10-15/h4-5,7-11,13,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
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n/an/a 0.590n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230806
PNG
(CHEMBL294415)
Show SMILES CCCCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H28N2O4S/c1-2-3-4-5-8-23-26-16-21(14-20(25(30)31)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)24(28)29/h6-7,9-14,16H,2-5,8,15,17H2,1H3,(H,28,29)(H,30,31)/b20-14+
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n/an/a 0.800n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14044
PNG
(Aminofurazanyl-azabenzimidazole 6k | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(CN(C)C)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C26H26N8O3/c1-4-34-21-13-22(28-14-20(21)30-25(34)23-24(27)32-37-31-23)36-19-7-5-6-18(12-19)29-26(35)17-10-8-16(9-11-17)15-33(2)3/h5-14H,4,15H2,1-3H3,(H2,27,32)(H,29,35)
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n/an/a<1n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor B


(RAT)		BDBM50048078
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-17(11-16(22(27)28)12-18-5-4-9-31-18)26(21)14-15-7-8-19(23(29)30)20(24)10-15/h4-5,7-11,13H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
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TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50011977
PNG
((E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimid...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.

J Med Chem 34: 1514-7 (1991)


BindingDB Entry DOI: 10.7270/Q2TD9WBV
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14046
PNG
(Aminofurazanyl-azabenzimidazole 6m | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C)C)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C27H28N8O4/c1-4-35-22-15-23(29-16-21(22)31-26(35)24-25(28)33-39-32-24)38-20-7-5-6-18(14-20)30-27(36)17-8-10-19(11-9-17)37-13-12-34(2)3/h5-11,14-16H,4,12-13H2,1-3H3,(H2,28,33)(H,30,36)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14045
PNG
(Aminofurazanyl-azabenzimidazole 6l | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(CN5CCOCC5)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C28H28N8O4/c1-2-36-23-15-24(30-16-22(23)32-27(36)25-26(29)34-40-33-25)39-21-5-3-4-20(14-21)31-28(37)19-8-6-18(7-9-19)17-35-10-12-38-13-11-35/h3-9,14-16H,2,10-13,17H2,1H3,(H2,29,34)(H,31,37)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor B


(RAT)		BDBM50011977
PNG
((E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimid...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
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TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50048078
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-17(11-16(22(27)28)12-18-5-4-9-31-18)26(21)14-15-7-8-19(23(29)30)20(24)10-15/h4-5,7-11,13H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14043
PNG
(Aminofurazanyl-azabenzimidazole 6j | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(CN)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C24H22N8O3/c1-2-32-19-11-20(27-13-18(19)29-23(32)21-22(26)31-35-30-21)34-17-5-3-4-16(10-17)28-24(33)15-8-6-14(12-25)7-9-15/h3-11,13H,2,12,25H2,1H3,(H2,26,31)(H,28,33)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14042
PNG
(Aminofurazanyl-azabenzimidazole 6i | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(cc4)N4CCOCC4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C27H26N8O4/c1-2-35-22-15-23(29-16-21(22)31-26(35)24-25(28)33-39-32-24)38-20-5-3-4-18(14-20)30-27(36)17-6-8-19(9-7-17)34-10-12-37-13-11-34/h3-9,14-16H,2,10-13H2,1H3,(H2,28,33)(H,30,36)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50282362
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c2ccccc12
Show InChI InChI=1S/C27H26N2O4S/c1-2-3-10-25-28-16-20(14-19(26(30)31)15-21-7-6-13-34-21)29(25)17-18-11-12-24(27(32)33)23-9-5-4-8-22(18)23/h4-9,11-14,16H,2-3,10,15,17H2,1H3,(H,30,31)(H,32,33)/b19-14+
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TBA

Curated by ChEMBL


Assay Description
Tested for Angiotensin II receptor, type 1 affinity in the absence of BSA

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50011973
PNG
(CHEMBL216061 | Sar-Arg-Val-Tyr-Ile-His-Pro-Phe | S...)
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)CNC)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/C49H71N13O10/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t29-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.

J Med Chem 34: 1514-7 (1991)


BindingDB Entry DOI: 10.7270/Q2TD9WBV
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50011975
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-AII specific binding towards angiotensin II receptor in rat mesenteric membranes.

J Med Chem 34: 1514-7 (1991)


BindingDB Entry DOI: 10.7270/Q2TD9WBV
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor B


(RAT)		BDBM50011975
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
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TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50011975
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14035
PNG
(Aminofurazanyl-azabenzimidazole 6c | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(C)=O)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C18H17N7O3/c1-3-25-14-8-15(27-12-6-4-5-11(7-12)21-10(2)26)20-9-13(14)22-18(25)16-17(19)24-28-23-16/h4-9H,3H2,1-2H3,(H2,19,24)(H,21,26)
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n/an/a 1.80n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14047
PNG
(Aminofurazanyl-azabenzimidazole 6n | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14041
PNG
(Aminofurazanyl-azabenzimidazole 6h | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(cc4)N(C)C)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C25H24N8O3/c1-4-33-20-13-21(27-14-19(20)29-24(33)22-23(26)31-36-30-22)35-18-7-5-6-16(12-18)28-25(34)15-8-10-17(11-9-15)32(2)3/h5-14H,4H2,1-3H3,(H2,26,31)(H,28,34)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50011977
PNG
((E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimid...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
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TBA

Curated by ChEMBL


Assay Description
Tested for Angiotensin II receptor, type 1 affinity in the absence of bovine serum albumin (BSA)

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230787
PNG
(CHEMBL54421)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C29H28N2O4S/c1-2-3-11-27-30-18-23(16-22(28(32)33)17-24-10-7-14-36-24)31(27)19-20-12-13-25(29(34)35)26(15-20)21-8-5-4-6-9-21/h4-10,12-16,18H,2-3,11,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230799
PNG
(CHEMBL56333)
Show SMILES CCCCc1ncc(\C=C(/CCc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(14-19(24(29)30)11-12-21-5-4-13-31-21)26(22)16-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-15H,2-3,6,11-12,16H2,1H3,(H,27,28)(H,29,30)/b19-14+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230792
PNG
(CHEMBL56497)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-2-3-9-21-24-14-19(12-18(23(28)29)13-20-8-5-10-30-20)25(21)15-16-6-4-7-17(11-16)22(26)27/h4-8,10-12,14H,2-3,9,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14040
PNG
(Aminofurazanyl-azabenzimidazole 6g | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccccc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C23H19N7O3/c1-2-30-18-12-19(25-13-17(18)27-22(30)20-21(24)29-33-28-20)32-16-10-6-9-15(11-16)26-23(31)14-7-4-3-5-8-14/h3-13H,2H2,1H3,(H2,24,29)(H,26,31)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230774
PNG
(CHEMBL291955)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccccc2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H26N2O4/c1-2-3-9-23-26-16-22(15-21(25(30)31)14-18-7-5-4-6-8-18)27(23)17-19-10-12-20(13-11-19)24(28)29/h4-8,10-13,15-16H,2-3,9,14,17H2,1H3,(H,28,29)(H,30,31)/b21-15+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14033
PNG
(4-{1-ethyl-6-methoxy-1H-imidazo[4,5-c]pyridin-2-yl...)
Show SMILES CCn1c(nc2cnc(OC)cc12)-c1nonc1N
Show InChI InChI=1S/C11H12N6O2/c1-3-17-7-4-8(18-2)13-5-6(7)14-11(17)9-10(12)16-19-15-9/h4-5H,3H2,1-2H3,(H2,12,16)
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GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230762
PNG
(CHEMBL56160)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C22H25N3O4S2/c1-2-3-6-21-24-14-18(12-17(22(26)27)13-19-5-4-11-30-19)25(21)15-16-7-9-20(10-8-16)31(23,28)29/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H2,23,28,29)/b17-12+
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n/an/a 4.5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230810
PNG
(CHEMBL299064)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c(c1)C(O)=O
Show InChI InChI=1S/C24H24N2O6S/c1-2-3-6-21-25-13-17(11-16(22(27)28)12-18-5-4-9-33-18)26(21)14-15-7-8-19(23(29)30)20(10-15)24(31)32/h4-5,7-11,13H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b16-11+
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n/an/a 4.60n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230764
PNG
(CHEMBL299954)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(=O)NCC(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H27N3O5S/c1-2-3-6-22-26-14-20(28(22)16-17-7-9-18(10-8-17)25(32)33)12-19(13-21-5-4-11-34-21)24(31)27-15-23(29)30/h4-5,7-12,14H,2-3,6,13,15-16H2,1H3,(H,27,31)(H,29,30)(H,32,33)/b19-12+
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n/an/a 4.80n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14050
PNG
(N-(1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(trifluoro...)
Show SMILES CC1=C(C(CC(=O)N1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C21H17F3N4O2/c1-11-19(20(30)27-15-6-7-17-13(8-15)10-25-28-17)16(9-18(29)26-11)12-2-4-14(5-3-12)21(22,23)24/h2-8,10,16H,9H2,1H3,(H,25,28)(H,26,29)(H,27,30)
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n/an/a 5n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 6-9 (2007)


Article DOI: 10.1021/jm0609014
BindingDB Entry DOI: 10.7270/Q298858V
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230767
PNG
(CHEMBL56522)
Show SMILES CCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H22N2O4S/c1-2-4-20-23-13-18(11-17(22(27)28)12-19-5-3-10-29-19)24(20)14-15-6-8-16(9-7-15)21(25)26/h3,5-11,13H,2,4,12,14H2,1H3,(H,25,26)(H,27,28)/b17-11+
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n/an/a 5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230796
PNG
(CHEMBL56690)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C29H28N2O4S/c1-2-3-10-27-30-18-23(16-22(28(32)33)17-24-7-6-15-36-24)31(27)19-20-11-13-21(14-12-20)25-8-4-5-9-26(25)29(34)35/h4-9,11-16,18H,2-3,10,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+
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n/an/a 6.60n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))		BDBM50011977
PNG
((E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimid...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
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n/an/a 7.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for Angiotensin II receptor, type 1 affinity in the presence of 0.25% bovine serum albumin (BSA)

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14056
PNG
(N-(7-chloro-1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(...)
Show SMILES CC1=C(C(CC(=O)N1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc(Cl)c2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C21H16ClF3N4O2/c1-10-18(20(31)28-14-6-12-9-26-29-19(12)16(22)7-14)15(8-17(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-7,9,15H,8H2,1H3,(H,26,29)(H,27,30)(H,28,31)
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n/an/a 8n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 6-9 (2007)


Article DOI: 10.1021/jm0609014
BindingDB Entry DOI: 10.7270/Q298858V
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14051
PNG
(4-(3,4-Dichlorophenyl)-N-1H-indazol-5-yl-2-methyl-...)
Show SMILES CC1=C(C(CC(=O)N1)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C20H16Cl2N4O2/c1-10-19(20(28)25-13-3-5-17-12(6-13)9-23-26-17)14(8-18(27)24-10)11-2-4-15(21)16(22)7-11/h2-7,9,14H,8H2,1H3,(H,23,26)(H,24,27)(H,25,28)
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n/an/a 8n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 6-9 (2007)


Article DOI: 10.1021/jm0609014
BindingDB Entry DOI: 10.7270/Q298858V
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14053
PNG
(2-methyl-N-(3-methyl-1H-indazol-5-yl)-6-oxo-4-[4-(...)
Show SMILES Cc1n[nH]c2ccc(NC(=O)C3=C(C)NC(=O)CC3c3ccc(cc3)C(F)(F)F)cc12 |c:11|
Show InChI InChI=1S/C22H19F3N4O2/c1-11-16-9-15(7-8-18(16)29-28-11)27-21(31)20-12(2)26-19(30)10-17(20)13-3-5-14(6-4-13)22(23,24)25/h3-9,17H,10H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
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n/an/a 9n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 6-9 (2007)


Article DOI: 10.1021/jm0609014
BindingDB Entry DOI: 10.7270/Q298858V
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14052
PNG
(N-(1H-indazol-5-yl)-2-methyl-4-(naphthalen-2-yl)-6...)
Show SMILES CC1=C(C(CC(=O)N1)c1ccc2ccccc2c1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C24H20N4O2/c1-14-23(24(30)27-19-8-9-21-18(11-19)13-25-28-21)20(12-22(29)26-14)17-7-6-15-4-2-3-5-16(15)10-17/h2-11,13,20H,12H2,1H3,(H,25,28)(H,26,29)(H,27,30)
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n/an/a 9n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 6-9 (2007)


Article DOI: 10.1021/jm0609014
BindingDB Entry DOI: 10.7270/Q298858V
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/Type-1 angiotensin II receptor B/Type-2 angiotensin II receptor


(RAT)		BDBM50230772
PNG
(CHEMBL59043)
Show SMILES CCCc1cccc(\C=C(/Cc2cccs2)C(O)=O)c1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H24O4S/c1-2-5-18-6-3-7-20(15-21(25(28)29)16-22-8-4-13-30-22)23(18)14-17-9-11-19(12-10-17)24(26)27/h3-4,6-13,15H,2,5,14,16H2,1H3,(H,26,27)(H,28,29)/b21-15+
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n/an/a>10n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries

J Med Chem 36: 1880-92 (1993)


BindingDB Entry DOI: 10.7270/Q2PK0JC7
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor B


(RAT)		BDBM50282362
PNG
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(C(O)=O)c2ccccc12
Show InChI InChI=1S/C27H26N2O4S/c1-2-3-10-25-28-16-20(14-19(26(30)31)15-21-7-6-13-34-21)29(25)17-18-11-12-24(27(32)33)23-9-5-4-8-22(18)23/h4-9,11-14,16H,2-3,10,15,17H2,1H3,(H,30,31)(H,32,33)/b19-14+
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50

Bioorg Med Chem Lett 4: 23-28 (1994)


Article DOI: 10.1016/S0960-894X(01)81116-1
BindingDB Entry DOI: 10.7270/Q29G5MRF
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14037
PNG
(1-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(c3)C(C)=O)cc12)-c1nonc1N
Show InChI InChI=1S/C18H16N6O3/c1-3-24-14-8-15(26-12-6-4-5-11(7-12)10(2)25)20-9-13(14)21-18(24)16-17(19)23-27-22-16/h4-9H,3H2,1-2H3,(H2,19,23)
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n/an/a 13n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 2-5 (2007)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14055
PNG
(N-(6-fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(...)
Show SMILES CC1=C(C(CC(=O)N1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc2cn[nH]c2cc1F |t:1|
Show InChI InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)
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n/an/a 14n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...

J Med Chem 50: 6-9 (2007)


Article DOI: 10.1021/jm0609014
BindingDB Entry DOI: 10.7270/Q298858V
More data for this
Ligand-Target Pair
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