Found 5143 hits with Last Name = 'kumar' and Initial = 'g' 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 |
|---|
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50099842
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)Show SMILES CC(C)[C@H](N1CCC(=O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1 | PDB
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| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV protease |
Bioorg Med Chem Lett 11: 1351-3 (2001)
BindingDB Entry DOI: 10.7270/Q2HX1BX6 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM578
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 | PDB
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| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV protease |
Bioorg Med Chem Lett 11: 1351-3 (2001)
BindingDB Entry DOI: 10.7270/Q2HX1BX6 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50099843
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)Show SMILES CC(C)[C@H](N1CCC(O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29-,30-,31-,32?,34-/m0/s1 | PDB
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| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV protease |
Bioorg Med Chem Lett 11: 1351-3 (2001)
BindingDB Entry DOI: 10.7270/Q2HX1BX6 |
More data for this
Ligand-Target Pair | |
Enoyl-acyl-carrier protein reductase
(Plasmodium falciparum) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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| 0.00190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Immunology
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum ENR in presence of EGCG by dilution assay |
J Med Chem 50: 765-75 (2007)
Article DOI: 10.1021/jm061154d
BindingDB Entry DOI: 10.7270/Q2QJ7J4Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HIV-1 protease
(Human immunodeficiency virus) | BDBM578
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 | PDB
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| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Maryland
| Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds. |
Chem Biol Drug Des 69: 298-313 (2007)
Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50362366
(CHEMBL1939755)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r,c:12| Show InChI InChI=1S/C29H36N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-14,17-18,26-27H,2-7,15-16,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1 | PDB
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| 0.0450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting |
Bioorg Med Chem Lett 22: 1061-7 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2 |
More data for this
Ligand-Target Pair | |
Enoyl-acyl-carrier protein reductase
(Plasmodium falciparum) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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| 0.0521 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Immunology
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum ENR in presence of ECG by dilution assay |
J Med Chem 50: 765-75 (2007)
Article DOI: 10.1021/jm061154d
BindingDB Entry DOI: 10.7270/Q2QJ7J4Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HIV-1 protease
(Human immunodeficiency virus) | BDBM520
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 | PDB
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| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Maryland
| Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds. |
Chem Biol Drug Des 69: 298-313 (2007)
Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HIV-1 protease
(Human immunodeficiency virus) | BDBM519
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 | PDB
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| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Maryland
| Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds. |
Chem Biol Drug Des 69: 298-313 (2007)
Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344099
(2-(1-(5-chlorobenzo[b]thiophen-2-ylsulfonyl)-3-oxo...)Show SMILES Clc1ccc2sc(cc2c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C30H35ClN4O4S2/c31-23-8-10-27-22(16-23)17-29(40-27)41(38,39)35-14-11-32-30(37)26(35)18-28(36)33-25-6-4-5-21-15-20(7-9-24(21)25)19-34-12-2-1-3-13-34/h7-10,15-17,25-26H,1-6,11-14,18-19H2,(H,32,37)(H,33,36)/t25-,26?/m1/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
HIV-1 protease
(Human immunodeficiency virus) | BDBM577
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Maryland
| Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds. |
Chem Biol Drug Des 69: 298-313 (2007)
Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50272453
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r| Show InChI InChI=1S/C32H34Cl2N4O4S/c33-25-14-12-23(18-26(25)34)43(41,42)38-29-10-3-2-8-28(29)36-32(40)30(38)19-31(39)35-27-9-6-7-22-17-21(11-13-24(22)27)20-37-15-4-1-5-16-37/h2-3,8,10-14,17-18,27,30H,1,4-7,9,15-16,19-20H2,(H,35,39)(H,36,40)/t27-,30-/m1/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344098
(2-(1-(3-bromo-5-chlorothiophen-2-ylsulfonyl)-3-oxo...)Show SMILES Clc1cc(Br)c(s1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C26H32BrClN4O4S2/c27-20-14-23(28)37-26(20)38(35,36)32-12-9-29-25(34)22(32)15-24(33)30-21-6-4-5-18-13-17(7-8-19(18)21)16-31-10-2-1-3-11-31/h7-8,13-14,21-22H,1-6,9-12,15-16H2,(H,29,34)(H,30,33)/t21-,22?/m1/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
Enoyl-acyl-carrier protein reductase
(Plasmodium falciparum) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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| 0.109 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Immunology
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum ENR in presence of EGC by dilution assay |
J Med Chem 50: 765-75 (2007)
Article DOI: 10.1021/jm061154d
BindingDB Entry DOI: 10.7270/Q2QJ7J4Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344111
(CHEMBL1777969 | N-((R)-6-((4-methylpiperidin-1-yl)...)Show SMILES CC1CCN(Cc2ccc3[C@@H](CCCc3c2)NC(=O)C[C@H]2N(CCNC2=O)S(=O)(=O)c2ccc(C)cc2)CC1 |r| Show InChI InChI=1S/C30H40N4O4S/c1-21-6-9-25(10-7-21)39(37,38)34-17-14-31-30(36)28(34)19-29(35)32-27-5-3-4-24-18-23(8-11-26(24)27)20-33-15-12-22(2)13-16-33/h6-11,18,22,27-28H,3-5,12-17,19-20H2,1-2H3,(H,31,36)(H,32,35)/t27-,28-/m1/s1 | PDB
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| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344097
(2-(1-(4-methyl-3-(trifluoromethyl)phenylsulfonyl)-...)Show SMILES Cc1ccc(cc1C(F)(F)F)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C30H37F3N4O4S/c1-20-8-10-23(17-25(20)30(31,32)33)42(40,41)37-15-12-34-29(39)27(37)18-28(38)35-26-7-5-6-22-16-21(9-11-24(22)26)19-36-13-3-2-4-14-36/h8-11,16-17,26-27H,2-7,12-15,18-19H2,1H3,(H,34,39)(H,35,38)/t26-,27?/m1/s1 | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344096
(2-(3-oxo-1-(3-(trifluoromethyl)phenylsulfonyl)pipe...)Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C29H35F3N4O4S/c30-29(31,32)22-7-5-8-23(17-22)41(39,40)36-15-12-33-28(38)26(36)18-27(37)34-25-9-4-6-21-16-20(10-11-24(21)25)19-35-13-2-1-3-14-35/h5,7-8,10-11,16-17,25-26H,1-4,6,9,12-15,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1 | PDB
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| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344100
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1 | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting |
Bioorg Med Chem Lett 22: 1061-7 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344100
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1 | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344087
(2-(1-(3,4-dichlorophenylsulfonyl)-3-oxopiperazin-2...)Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C28H34Cl2N4O4S/c29-23-10-8-21(16-24(23)30)39(37,38)34-14-11-31-28(36)26(34)17-27(35)32-25-6-4-5-20-15-19(7-9-22(20)25)18-33-12-2-1-3-13-33/h7-10,15-16,25-26H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t25-,26?/m1/s1 | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
HIV-1 protease
(Human immunodeficiency virus) | BDBM81680
(IDV)Show SMILES CC(=N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1 |r,w:1.0| Show InChI InChI=1S/C37H49N5O3/c1-26(39-35-32-15-9-8-14-29(32)21-34(35)44)30(19-27-11-6-5-7-12-27)20-31(43)24-42-18-17-41(23-28-13-10-16-38-22-28)25-33(42)36(45)40-37(2,3)4/h5-16,22,30-31,33-35,43-44H,17-21,23-25H2,1-4H3,(H,40,45)/t30-,31-,33-,34+,35-/m0/s1 | PDB
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Maryland
| Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds. |
Chem Biol Drug Des 69: 298-313 (2007)
Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344110
(2-((R)-3-oxo-1-tosylpiperazin-2-yl)-N-((R)-7-(pipe...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C28H36N4O5S/c1-20-5-8-22(9-6-20)38(35,36)32-15-12-29-28(34)25(32)18-27(33)30-24-11-16-37-26-17-21(7-10-23(24)26)19-31-13-3-2-4-14-31/h5-10,17,24-25H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t24-,25-/m1/s1 | PDB
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50362363
(CHEMBL1939758)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCC3)ccc12 |r,c:12| Show InChI InChI=1S/C28H34N4O4S/c1-20-7-10-23(11-8-20)37(35,36)32-16-13-29-28(34)26(32)18-27(33)30-25-6-4-5-22-17-21(9-12-24(22)25)19-31-14-2-3-15-31/h7-13,16-17,25-26H,2-6,14-15,18-19H2,1H3,(H,29,34)(H,30,33)/t25-,26-/m1/s1 | PDB
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| 0.197 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting |
Bioorg Med Chem Lett 22: 1061-7 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM17689
(2-aminobenzimidazole, 14 | N-{4-chloro-3-[(4-methy...)Show SMILES COc1cc2nccc(Oc3ccc4nc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)[nH]c4c3)c2cc1OC Show InChI InChI=1S/C30H31ClN6O3/c1-36-10-12-37(13-11-36)18-19-14-20(4-6-23(19)31)33-30-34-24-7-5-21(15-26(24)35-30)40-27-8-9-32-25-17-29(39-3)28(38-2)16-22(25)27/h4-9,14-17H,10-13,18H2,1-3H3,(H2,33,34,35) | PDB
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| 0.200 | -54.8 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Amgen
| Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all... |
J Med Chem 50: 4351-4373 (2007)
Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156616
((7RS,9aRS)-5-[7-(3-fluoro-phenoxymethyl)-octahydro...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccc(F)c3)CC[C@H]2C1 |r| Show InChI InChI=1S/C23H25FN8O2/c24-16-3-1-4-18(11-16)34-14-15-6-7-17-13-31(9-8-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-5-2-10-33-19/h1-5,10-11,15,17H,6-9,12-14H2,(H2,25,26,27,28,29)/t15-,17-/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344092
(2-(1-(2,4-dichlorophenylsulfonyl)-3-oxopiperazin-2...)Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C28H34Cl2N4O4S/c29-21-8-10-26(23(30)16-21)39(37,38)34-14-11-31-28(36)25(34)17-27(35)32-24-6-4-5-20-15-19(7-9-22(20)24)18-33-12-2-1-3-13-33/h7-10,15-16,24-25H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t24-,25?/m1/s1 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344119
(CHEMBL1777977 | N-((R)-6-((cyclopropylmethylamino)...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNCC3CC3)ccc12 |r| Show InChI InChI=1S/C28H36N4O4S/c1-19-5-10-23(11-6-19)37(35,36)32-14-13-30-28(34)26(32)16-27(33)31-25-4-2-3-22-15-21(9-12-24(22)25)18-29-17-20-7-8-20/h5-6,9-12,15,20,25-26,29H,2-4,7-8,13-14,16-18H2,1H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50203205
((R)-3-(naphthalene-3-sulfonamido)-3-phenyl-N-((R)-...)Show SMILES O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C35H39N3O3S/c39-35(36-33-15-9-14-30-22-26(16-19-32(30)33)25-38-20-7-2-8-21-38)24-34(28-11-3-1-4-12-28)37-42(40,41)31-18-17-27-10-5-6-13-29(27)23-31/h1,3-6,10-13,16-19,22-23,33-34,37H,2,7-9,14-15,20-21,24-25H2,(H,36,39)/t33-,34-/m1/s1 | PDB
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| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells |
Bioorg Med Chem Lett 18: 4764-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.108
BindingDB Entry DOI: 10.7270/Q29C6X87 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50272456
(2-((R)-3-oxo-1-tosyl-1,2,3,4-tetrahydroquinoxalin-...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r| Show InChI InChI=1S/C32H36N4O5S/c1-22-9-12-24(13-10-22)42(39,40)36-28-8-4-3-7-27(28)34-32(38)29(36)20-31(37)33-26-15-18-41-30-19-23(11-14-25(26)30)21-35-16-5-2-6-17-35/h3-4,7-14,19,26,29H,2,5-6,15-18,20-21H2,1H3,(H,33,37)(H,34,38)/t26-,29-/m1/s1 | PDB
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| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting |
Bioorg Med Chem Lett 22: 1061-7 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2 |
More data for this
Ligand-Target Pair | |
HIV-1 protease
(Human immunodeficiency virus) | BDBM81679
(NFV)Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22?,23?,26-,27+,29-/m1/s1 | PDB
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| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Maryland
| Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds. |
Chem Biol Drug Des 69: 298-313 (2007)
Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011 |
More data for this
Ligand-Target Pair | |
Enoyl-acyl-carrier protein reductase
(Plasmodium falciparum) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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Article
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| 0.281 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Immunology
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum ENR in presence of quercetin by dilution assay |
J Med Chem 50: 765-75 (2007)
Article DOI: 10.1021/jm061154d
BindingDB Entry DOI: 10.7270/Q2QJ7J4Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344120
(CHEMBL1777978 | N-((R)-6-((isobutylamino)methyl)-1...)Show SMILES CC(C)CNCc1ccc2[C@@H](CCCc2c1)NC(=O)C[C@H]1N(CCNC1=O)S(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C28H38N4O4S/c1-19(2)17-29-18-21-9-12-24-22(15-21)5-4-6-25(24)31-27(33)16-26-28(34)30-13-14-32(26)37(35,36)23-10-7-20(3)8-11-23/h7-12,15,19,25-26,29H,4-6,13-14,16-18H2,1-3H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1 | PDB
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| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156605
((7RS,9aRS)-2-furan-2-yl-5-(7-imidazol-1-ylmethyloc...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](Cn3ccnc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1 | PDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344109
(2-((R)-1-(4-chlorophenylsulfonyl)-3-oxopiperazin-2...)Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C28H35ClN4O4S/c29-22-8-10-23(11-9-22)38(36,37)33-16-13-30-28(35)26(33)18-27(34)31-25-6-4-5-21-17-20(7-12-24(21)25)19-32-14-2-1-3-15-32/h7-12,17,25-26H,1-6,13-16,18-19H2,(H,30,35)(H,31,34)/t25-,26-/m1/s1 | PDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156606
((7RS,9aRS)-2-furan-2-yl-5-[7-(pyridin-3-yloxymethy...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccnc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C22H25N9O2/c23-20-26-21(27-22-25-19(28-31(20)22)18-4-2-10-32-18)30-9-8-29-12-15(5-6-16(29)13-30)14-33-17-3-1-7-24-11-17/h1-4,7,10-11,15-16H,5-6,8-9,12-14H2,(H2,23,25,26,27,28)/t15-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM21190
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
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MCE
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PDB
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| PDB
Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor |
Bioorg Med Chem Lett 15: 4809-13 (2005)
Article DOI: 10.1016/j.bmcl.2005.07.052
BindingDB Entry DOI: 10.7270/Q24Q7TJV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344093
(2-(3-oxo-1-tosylpiperazin-2-yl)-N-((R)-6-(piperidi...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27?/m1/s1 | PDB
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PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156595
((7RS,9aRS)-2-furan-2-yl-N5-(2-pyrimidin-2-yloctahy...)Show SMILES Nc1nc(NC[C@@H]2CC[C@@H]3CN(CCN3C2)c2ncccn2)nc2nc(nn12)-c1ccco1 |r| Show InChI InChI=1S/C21H25N11O/c22-18-27-19(28-21-26-17(29-32(18)21)16-3-1-10-33-16)25-11-14-4-5-15-13-31(9-8-30(15)12-14)20-23-6-2-7-24-20/h1-3,6-7,10,14-15H,4-5,8-9,11-13H2,(H3,22,25,26,27,28,29)/t14-,15+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50209744
((R)-3-(4-fluorophenyl)-N-((R)-7-(piperidin-1-ylmet...)Show SMILES Fc1ccc(cc1)[C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12)NS(=O)(=O)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C31H33F4N3O4S/c32-24-10-8-22(9-11-24)28(37-43(40,41)25-6-4-5-23(18-25)31(33,34)35)19-30(39)36-27-13-16-42-29-17-21(7-12-26(27)29)20-38-14-2-1-3-15-38/h4-12,17-18,27-28,37H,1-3,13-16,19-20H2,(H,36,39)/t27-,28-/m1/s1 | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells |
J Med Chem 50: 2200-12 (2007)
Article DOI: 10.1021/jm070055c
BindingDB Entry DOI: 10.7270/Q2MS3SG2 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50209744
((R)-3-(4-fluorophenyl)-N-((R)-7-(piperidin-1-ylmet...)Show SMILES Fc1ccc(cc1)[C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12)NS(=O)(=O)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C31H33F4N3O4S/c32-24-10-8-22(9-11-24)28(37-43(40,41)25-6-4-5-23(18-25)31(33,34)35)19-30(39)36-27-13-16-42-29-17-21(7-12-26(27)29)20-38-14-2-1-3-15-38/h4-12,17-18,27-28,37H,1-3,13-16,19-20H2,(H,36,39)/t27-,28-/m1/s1 | PDB
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| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344090
(2-(1-(2-chlorophenylsulfonyl)-3-oxopiperazin-2-yl)...)Show SMILES Clc1ccccc1S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C28H35ClN4O4S/c29-23-8-2-3-10-26(23)38(36,37)33-16-13-30-28(35)25(33)18-27(34)31-24-9-6-7-21-17-20(11-12-22(21)24)19-32-14-4-1-5-15-32/h2-3,8,10-12,17,24-25H,1,4-7,9,13-16,18-19H2,(H,30,35)(H,31,34)/t24-,25?/m1/s1 | PDB
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PubMed
| 0.410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344095
(2-(3-oxo-1-(4-(trifluoromethyl)phenylsulfonyl)pipe...)Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C29H35F3N4O4S/c30-29(31,32)22-8-10-23(11-9-22)41(39,40)36-16-13-33-28(38)26(36)18-27(37)34-25-6-4-5-21-17-20(7-12-24(21)25)19-35-14-2-1-3-15-35/h7-12,17,25-26H,1-6,13-16,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1 | PDB
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PubMed
| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50362361
(CHEMBL1939760)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNCC(C)(C)C)ccc12 |r,c:12| Show InChI InChI=1S/C29H38N4O4S/c1-20-8-11-23(12-9-20)38(36,37)33-15-14-31-28(35)26(33)17-27(34)32-25-7-5-6-22-16-21(10-13-24(22)25)18-30-19-29(2,3)4/h8-16,25-26,30H,5-7,17-19H2,1-4H3,(H,31,35)(H,32,34)/t25-,26-/m1/s1 | PDB
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PubMed
| 0.480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting |
Bioorg Med Chem Lett 22: 1061-7 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344108
(2-((R)-3-oxo-1-(phenylsulfonyl)piperazin-2-yl)-N-(...)Show SMILES O=C(C[C@H]1N(CCNC1=O)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C28H36N4O4S/c33-27(19-26-28(34)29-14-17-32(26)37(35,36)23-9-3-1-4-10-23)30-25-11-7-8-22-18-21(12-13-24(22)25)20-31-15-5-2-6-16-31/h1,3-4,9-10,12-13,18,25-26H,2,5-8,11,14-17,19-20H2,(H,29,34)(H,30,33)/t25-,26-/m1/s1 | PDB
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PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM17705
(2-aminobenzoxazole, 30 | N-{4-chloro-3-[(4-methylp...)Show SMILES COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)nc4c3)c2cc1OC Show InChI InChI=1S/C30H30ClN5O4/c1-35-10-12-36(13-11-35)18-19-14-20(4-6-23(19)31)33-30-34-25-15-21(5-7-27(25)40-30)39-26-8-9-32-24-17-29(38-3)28(37-2)16-22(24)26/h4-9,14-17H,10-13,18H2,1-3H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
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UniChem
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| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
| Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all... |
J Med Chem 50: 4351-4373 (2007)
Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM17704
(2-aminobenzoxazole, 29 | N-(4-chloro-3-{[(2S)-1-me...)Show SMILES COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCCN6C)c5)nc4c3)c2cc1OC |r| Show InChI InChI=1S/C30H29ClN4O5/c1-35-12-4-5-19(35)17-38-27-13-18(6-8-22(27)31)33-30-34-24-14-20(7-9-26(24)40-30)39-25-10-11-32-23-16-29(37-3)28(36-2)15-21(23)25/h6-11,13-16,19H,4-5,12,17H2,1-3H3,(H,33,34)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
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Patents
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| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
| Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all... |
J Med Chem 50: 4351-4373 (2007)
Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM17703
(2-aminobenzoxazole, 28 | N-(4-chloro-3-{[(2S)-1-me...)Show SMILES COc1cc2ncnc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCCN6C)c5)nc4c3)c2cc1OC |r| Show InChI InChI=1S/C29H28ClN5O5/c1-35-10-4-5-18(35)15-38-25-11-17(6-8-21(25)30)33-29-34-23-12-19(7-9-24(23)40-29)39-28-20-13-26(36-2)27(37-3)14-22(20)31-16-32-28/h6-9,11-14,16,18H,4-5,10,15H2,1-3H3,(H,33,34)/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
| Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all... |
J Med Chem 50: 4351-4373 (2007)
Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344117
(CHEMBL1777975 | N-((R)-6-((cyclopentylamino)methyl...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNC3CCCC3)ccc12 |r| Show InChI InChI=1S/C29H38N4O4S/c1-20-9-12-24(13-10-20)38(36,37)33-16-15-30-29(35)27(33)18-28(34)32-26-8-4-5-22-17-21(11-14-25(22)26)19-31-23-6-2-3-7-23/h9-14,17,23,26-27,31H,2-8,15-16,18-19H2,1H3,(H,30,35)(H,32,34)/t26-,27-/m1/s1 | PDB
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PubMed
| 0.520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50344094
(2-(1-(4-methoxyphenylsulfonyl)-3-oxopiperazin-2-yl...)Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r| Show InChI InChI=1S/C29H38N4O5S/c1-38-23-9-11-24(12-10-23)39(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-22-18-21(8-13-25(22)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27?/m1/s1 | PDB
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PubMed
| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 21: 3384-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50362362
(CHEMBL1939759)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNC3CC3)ccc12 |r,c:12| Show InChI InChI=1S/C27H32N4O4S/c1-18-5-10-22(11-6-18)36(34,35)31-14-13-28-27(33)25(31)16-26(32)30-24-4-2-3-20-15-19(7-12-23(20)24)17-29-21-8-9-21/h5-7,10-15,21,24-25,29H,2-4,8-9,16-17H2,1H3,(H,28,33)(H,30,32)/t24-,25-/m1/s1 | PDB
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PubMed
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting |
Bioorg Med Chem Lett 22: 1061-7 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2 |
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Ligand-Target Pair | |
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