Found 19 hits with Last Name = 'gellai' and Initial = 'm' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM85335
(SB 234551 | SB-234551)Show SMILES CCCCn1ncc(\C=C(/Cc2cc3OCOc3cc2OC)C(O)=O)c1-c1ccc(OC)cc1OCc1ccccc1C(O)=O |(5.96,3.45,;6.87,2.2,;8.4,2.36,;9.31,1.12,;10.84,1.28,;11.61,2.61,;13.11,2.29,;13.27,.76,;14.61,-.01,;15.94,.76,;15.94,2.3,;17.28,3.07,;18.61,2.3,;19.94,3.07,;21.41,2.6,;22.31,3.84,;21.41,5.09,;19.94,4.61,;18.61,5.38,;17.28,4.61,;15.94,5.38,;15.94,6.92,;17.28,-.01,;17.28,-1.55,;18.61,.76,;11.87,.13,;11.55,-1.37,;12.69,-2.4,;12.37,-3.91,;10.91,-4.38,;10.59,-5.89,;11.73,-6.92,;9.76,-3.35,;10.08,-1.85,;8.94,-.82,;7.47,-1.29,;6.33,-.26,;6.65,1.24,;5.51,2.27,;4.04,1.8,;3.72,.29,;4.86,-.74,;4.54,-2.24,;3.08,-2.72,;5.69,-3.28,)| Show InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+ | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
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| PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50041617
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1 | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50061077
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1 | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | |
Endothelin receptor type B
(Homo sapiens (Human)) | BDBM50041617
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1 | PDB
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| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | |
Endothelin receptor type B
(Homo sapiens (Human)) | BDBM50061101
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1 Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) | PDB
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| 134 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Endothelin receptor type B
(Homo sapiens (Human)) | BDBM50061077
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1 | PDB
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| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | |
Endothelin receptor type B
(Homo sapiens (Human)) | BDBM85335
(SB 234551 | SB-234551)Show SMILES CCCCn1ncc(\C=C(/Cc2cc3OCOc3cc2OC)C(O)=O)c1-c1ccc(OC)cc1OCc1ccccc1C(O)=O |(5.96,3.45,;6.87,2.2,;8.4,2.36,;9.31,1.12,;10.84,1.28,;11.61,2.61,;13.11,2.29,;13.27,.76,;14.61,-.01,;15.94,.76,;15.94,2.3,;17.28,3.07,;18.61,2.3,;19.94,3.07,;21.41,2.6,;22.31,3.84,;21.41,5.09,;19.94,4.61,;18.61,5.38,;17.28,4.61,;15.94,5.38,;15.94,6.92,;17.28,-.01,;17.28,-1.55,;18.61,.76,;11.87,.13,;11.55,-1.37,;12.69,-2.4,;12.37,-3.91,;10.91,-4.38,;10.59,-5.89,;11.73,-6.92,;9.76,-3.35,;10.08,-1.85,;8.94,-.82,;7.47,-1.29,;6.33,-.26,;6.65,1.24,;5.51,2.27,;4.04,1.8,;3.72,.29,;4.86,-.74,;4.54,-2.24,;3.08,-2.72,;5.69,-3.28,)| Show InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+ | PDB
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| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 286: 650-6 (1998)
BindingDB Entry DOI: 10.7270/Q2V40SSK |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor B
(RAT) | BDBM50282363
(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+ | PDB
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| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/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 B
(RAT) | BDBM50048078
(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+ | PDB
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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 B
(RAT) | BDBM50011977
((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+ | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50282362
(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+ | PDB
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
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-1 angiotensin II receptor B
(RAT) | BDBM50011975
(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+ | PDB
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50011977
((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+ | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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
(Homo sapiens (Human)) | BDBM50011977
((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+ | PDB
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| n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Type-1 angiotensin II receptor B
(RAT) | BDBM50282362
(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+ | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50282362
(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+ | PDB
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for Angiotensin II receptor, type 1 affinity in the presence of 0.25% 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 B
(RAT) | BDBM50048076
(4-[2-Butyl-5-((E)-2-carboxy-3-thiophen-2-yl-propen...)Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1cc(Cl)c(cc1Cl)C(O)=O Show InChI InChI=1S/C23H22Cl2N2O4S/c1-2-3-6-21-26-12-16(8-14(22(28)29)9-17-5-4-7-32-17)27(21)13-15-10-20(25)18(23(30)31)11-19(15)24/h4-5,7-8,10-12H,2-3,6,9,13H2,1H3,(H,28,29)(H,30,31)/b14-8+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50048069
((E)-3-(3-Benzyl-2-butyl-3H-imidazol-4-yl)-2-thioph...)Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccccc1 Show InChI InChI=1S/C22H24N2O2S/c1-2-3-11-21-23-15-19(24(21)16-17-8-5-4-6-9-17)13-18(22(25)26)14-20-10-7-12-27-20/h4-10,12-13,15H,2-3,11,14,16H2,1H3,(H,25,26)/b18-13+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for binding affinity to Angiotensin II receptor, type 1 |
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
(Homo sapiens (Human)) | BDBM50003266
((E)-3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-y...)Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccccc1Cl Show InChI InChI=1S/C22H23ClN2O2S/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 4.53E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for binding affinity to Angiotensin II receptor, type 1 |
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 | |
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