Found 239 hits with Last Name = 'sauer' and Initial = 'r' 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 |
|---|
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50409919
(CHEMBL12282)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2[C@@H](C)COC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)CC2CC2)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C)OC Show InChI InChI=1S/C47H69ClFN3O13/c1-12-35-47(9)39(51(43(56)65-47)18-17-30-15-16-33(49)32(48)20-30)27(5)36(53)24(2)21-46(8,59-11)40(64-42-37(54)34(19-26(4)61-42)50(10)22-31-13-14-31)28(6)38(29(7)41(55)62-35)63-45(58)52-25(3)23-60-44(52)57/h15-16,20,24-29,31,34-35,37-40,42,54H,12-14,17-19,21-23H2,1-11H3/t24-,25+,26-,27+,28+,29-,34+,35-,37-,38+,39-,40-,42?,46+,47-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.331 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181170
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)c1 Show InChI InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224090
(CHEMBL410940)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(CC3CC3)CC3CC3)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(F)c(Cl)c1 Show InChI InChI=1S/C53H82ClFN2O13/c1-13-40-53(10)45(57(50(62)70-53)21-20-34-18-19-38(55)37(54)23-34)30(4)42(58)28(2)24-52(9,64-12)47(69-49-43(59)39(22-29(3)65-49)56(26-35-14-15-35)27-36-16-17-36)31(5)44(32(6)48(61)67-40)68-41-25-51(8,63-11)46(60)33(7)66-41/h18-19,23,28-33,35-36,39-41,43-47,49,59-60H,13-17,20-22,24-27H2,1-12H3/t28-,29-,30+,31+,32-,33+,39+,40-,41?,43-,44+,45-,46+,47-,49?,51-,52+,53-/m1/s1 | PDB
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PC sid
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| 0.851 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181161
(3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CCN(CC)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C22H37F3N6O/c1-6-30(7-2)20(32)26-10-8-9-11-29-12-14-31(15-13-29)18-16-17(22(23,24)25)27-19(28-18)21(3,4)5/h16H,6-15H2,1-5H3,(H,26,32) | PDB
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181164
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(O)cc2=O)CC1 Show InChI InChI=1S/C22H30F3N5O2/c1-21(2,3)20-26-17(22(23,24)25)15-18(27-20)29-12-10-28(11-13-29)7-4-5-8-30-9-6-16(31)14-19(30)32/h6,9,14-15,31H,4-5,7-8,10-13H2,1-3H3 | PDB
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PC cid
PC sid
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| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224093
(CHEMBL408925)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(CC3CC3)CC3CC3)[C@@H](C)[C@H](OC(=O)N3[C@@H](C)COC3=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C50H73Cl2N3O13/c1-11-38-50(9)42(54(46(59)68-50)19-18-32-16-17-35(51)36(52)21-32)29(5)39(56)26(2)22-49(8,62-10)43(30(6)41(31(7)44(58)65-38)66-48(61)55-27(3)25-63-47(55)60)67-45-40(57)37(20-28(4)64-45)53(23-33-12-13-33)24-34-14-15-34/h16-17,21,26-31,33-34,37-38,40-43,45,57H,11-15,18-20,22-25H2,1-10H3/t26-,27+,28-,29+,30+,31-,37+,38-,40-,41+,42-,43-,45?,49+,50-/m1/s1 | PDB
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PC sid
UniChem
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177350
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)-c2ccccc2)CC1 Show InChI InChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3 | PDB
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PC cid
PC sid
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| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224095
(CHEMBL264043)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C3CCCC3)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C51H80Cl2N2O13/c1-14-38-51(10)43(55(48(60)68-51)22-21-33-19-20-35(52)36(53)24-33)29(4)40(56)27(2)25-50(9,62-13)45(67-47-41(57)37(23-28(3)63-47)54(11)34-17-15-16-18-34)30(5)42(31(6)46(59)65-38)66-39-26-49(8,61-12)44(58)32(7)64-39/h19-20,24,27-32,34,37-39,41-45,47,57-58H,14-18,21-23,25-26H2,1-13H3/t27-,28-,29+,30+,31-,32+,37+,38-,39?,41-,42+,43-,44+,45-,47?,49-,50+,51-/m1/s1 | PDB
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UniChem
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181169
(CHEMBL207871 | N-(4-(4-(2-tert-butyl-6-(trifluorom...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)CCc2ccccc2)CC1 Show InChI InChI=1S/C26H36F3N5O/c1-25(2,3)24-31-21(26(27,28)29)19-22(32-24)34-17-15-33(16-18-34)14-8-7-13-30-23(35)12-11-20-9-5-4-6-10-20/h4-6,9-10,19H,7-8,11-18H2,1-3H3,(H,30,35) | PDB
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50423641
(A-198401 | CHEMBL303274)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2[C@@H](C)COC2=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)CC2CC2)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C)OC Show InChI InChI=1S/C47H69Cl2N3O13/c1-12-35-47(9)39(51(43(56)65-47)18-17-30-15-16-32(48)33(49)20-30)27(5)36(53)24(2)21-46(8,59-11)40(64-42-37(54)34(19-26(4)61-42)50(10)22-31-13-14-31)28(6)38(29(7)41(55)62-35)63-45(58)52-25(3)23-60-44(52)57/h15-16,20,24-29,31,34-35,37-40,42,54H,12-14,17-19,21-23H2,1-11H3/t24-,25+,26-,27+,28+,29-,34+,35-,37-,38+,39-,40-,42+,46+,47-/m1/s1 | PDB
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PC cid
PC sid
UniChem
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177349
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(=O)[nH]c2=O)CC1 Show InChI InChI=1S/C21H29F3N6O2/c1-20(2,3)18-25-15(21(22,23)24)14-16(26-18)29-12-10-28(11-13-29)7-4-5-8-30-9-6-17(31)27-19(30)32/h6,9,14H,4-5,7-8,10-13H2,1-3H3,(H,27,31,32) | PDB
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| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181165
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES COc1cccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c1=O Show InChI InChI=1S/C23H32F3N5O2/c1-22(2,3)21-27-18(23(24,25)26)16-19(28-21)30-14-12-29(13-15-30)9-5-6-10-31-11-7-8-17(33-4)20(31)32/h7-8,11,16H,5-6,9-10,12-15H2,1-4H3 | PDB
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| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181172
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1cccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c1=O Show InChI InChI=1S/C23H32F3N5O/c1-17-8-7-11-31(20(17)32)10-6-5-9-29-12-14-30(15-13-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7-8,11,16H,5-6,9-10,12-15H2,1-4H3 | PDB
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PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181156
(1-benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)NCc2ccccc2)CC1 Show InChI InChI=1S/C25H35F3N6O/c1-24(2,3)22-31-20(25(26,27)28)17-21(32-22)34-15-13-33(14-16-34)12-8-7-11-29-23(35)30-18-19-9-5-4-6-10-19/h4-6,9-10,17H,7-8,11-16,18H2,1-3H3,(H2,29,30,35) | PDB
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PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181162
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)Nc2ccccc2)CC1 Show InChI InChI=1S/C24H33F3N6O/c1-23(2,3)21-30-19(24(25,26)27)17-20(31-21)33-15-13-32(14-16-33)12-8-7-11-28-22(34)29-18-9-5-4-6-10-18/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,28,29,34) | PDB
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50001560
(CHEMBL273275)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C3CCCC3)[C@@H](C)[C@H](OC(=O)N3[C@@H](C)COC3=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C48H72ClN3O13/c1-12-36-48(9)40(51(44(56)65-48)22-21-32-17-19-33(49)20-18-32)29(5)37(53)26(2)24-47(8,59-11)41(64-43-38(54)35(23-28(4)61-43)50(10)34-15-13-14-16-34)30(6)39(31(7)42(55)62-36)63-46(58)52-27(3)25-60-45(52)57/h17-20,26-31,34-36,38-41,43,54H,12-16,21-25H2,1-11H3/t26-,27+,28-,29+,30+,31-,35+,36-,38-,39+,40-,41-,43?,47+,48-/m1/s1 | PDB
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| PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181171
(1-tert-butyl-3-(4-(4-(2-tert-butyl-6-(trifluoromet...)Show SMILES CC(C)(C)NC(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C22H37F3N6O/c1-20(2,3)18-27-16(22(23,24)25)15-17(28-18)31-13-11-30(12-14-31)10-8-7-9-26-19(32)29-21(4,5)6/h15H,7-14H2,1-6H3,(H2,26,29,32) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50177345
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)n1 Show InChI InChI=1S/C22H31F3N6O/c1-16-7-10-31(20(32)26-16)9-6-5-8-29-11-13-30(14-12-29)18-15-17(22(23,24)25)27-19(28-18)21(2,3)4/h7,10,15H,5-6,8-9,11-14H2,1-4H3 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50084860
(3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...)Show SMILES COc1cccc(\C=C\c2nc3n(CCCO)c(=O)n(CC#C)c(=O)c3n2C)c1 Show InChI InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against human adenosine A2A receptor using [3H]-CGS-21,680 (95% confidence) |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50157087
(6-(2-Phenyl-cyclopropyl)-8-(pyrimidin-2-ylamino)-n...)Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C1CC1c1ccccc1 Show InChI InChI=1S/C24H21N5/c25-23(26)17-8-7-16-11-18(20-14-19(20)15-5-2-1-3-6-15)13-22(21(16)12-17)29-24-27-9-4-10-28-24/h1-13,19-20H,14H2,(H3,25,26)(H,27,28,29) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against urokinase plasminogen activator |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181163
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)CNC(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C23H39F3N6O/c1-21(2,3)16-28-20(33)27-9-7-8-10-31-11-13-32(14-12-31)18-15-17(23(24,25)26)29-19(30-18)22(4,5)6/h15H,7-14,16H2,1-6H3,(H2,27,28,33) | PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181167
(CHEMBL424690 | N-benzyl-6-(4-(2-tert-butyl-6-(trif...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCCC(=O)NCc2ccccc2)CC1 Show InChI InChI=1S/C26H36F3N5O/c1-25(2,3)24-31-21(26(27,28)29)18-22(32-24)34-16-14-33(15-17-34)13-9-5-8-12-23(35)30-19-20-10-6-4-7-11-20/h4,6-7,10-11,18H,5,8-9,12-17,19H2,1-3H3,(H,30,35) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181159
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)NCC2CCCCC2)CC1 Show InChI InChI=1S/C25H41F3N6O/c1-24(2,3)22-31-20(25(26,27)28)17-21(32-22)34-15-13-33(14-16-34)12-8-7-11-29-23(35)30-18-19-9-5-4-6-10-19/h17,19H,4-16,18H2,1-3H3,(H2,29,30,35) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224097
(CHEMBL418067)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C3CCCCC3)[C@@H](C)[C@H](OC(=O)N3[C@@H](C)COC3=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C49H73Cl2N3O13/c1-12-37-49(9)41(53(45(58)67-49)21-20-32-18-19-34(50)35(51)23-32)29(5)38(55)26(2)24-48(8,61-11)42(66-44-39(56)36(22-28(4)63-44)52(10)33-16-14-13-15-17-33)30(6)40(31(7)43(57)64-37)65-47(60)54-27(3)25-62-46(54)59/h18-19,23,26-31,33,36-37,39-42,44,56H,12-17,20-22,24-25H2,1-11H3/t26-,27+,28-,29+,30+,31-,36+,37-,39-,40+,41-,42-,44?,48+,49-/m1/s1 | PDB
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181173
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)NCCc2ccccc2)CC1 Show InChI InChI=1S/C26H37F3N6O/c1-25(2,3)23-32-21(26(27,28)29)19-22(33-23)35-17-15-34(16-18-35)14-8-7-12-30-24(36)31-13-11-20-9-5-4-6-10-20/h4-6,9-10,19H,7-8,11-18H2,1-3H3,(H2,30,31,36) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224091
(CHEMBL442482)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C3CCCC3)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C51H81ClN2O13/c1-14-38-51(10)43(54(48(59)67-51)24-23-34-19-21-35(52)22-20-34)30(4)40(55)28(2)26-50(9,61-13)45(66-47-41(56)37(25-29(3)62-47)53(11)36-17-15-16-18-36)31(5)42(32(6)46(58)64-38)65-39-27-49(8,60-12)44(57)33(7)63-39/h19-22,28-33,36-39,41-45,47,56-57H,14-18,23-27H2,1-13H3/t28-,29-,30+,31+,32-,33+,37+,38-,39?,41-,42+,43-,44+,45-,47?,49-,50+,51-/m1/s1 | PDB
KEGG
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Similars
| PubMed
| 7.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181158
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(cc2=O)-c2ccccc2)CC1 Show InChI InChI=1S/C28H34F3N5O/c1-27(2,3)26-32-23(28(29,30)31)20-24(33-26)35-17-15-34(16-18-35)12-7-8-13-36-14-11-22(19-25(36)37)21-9-5-4-6-10-21/h4-6,9-11,14,19-20H,7-8,12-13,15-18H2,1-3H3 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50084860
(3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...)Show SMILES COc1cccc(\C=C\c2nc3n(CCCO)c(=O)n(CC#C)c(=O)c3n2C)c1 Show InChI InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50061927
(8-[(E)-2-(3-Bromo-phenyl)-vinyl]-3,7-dimethyl-1-pr...)Show SMILES Cn1c(\C=C\c2cccc(Br)c2)nc2n(C)c(=O)n(CC#C)c(=O)c12 Show InChI InChI=1S/C18H15BrN4O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h1,5-9,11H,10H2,2-3H3/b9-8+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181168
(1-benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)...)Show SMILES CCN(Cc1ccccc1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C27H39F3N6O/c1-5-35(20-21-11-7-6-8-12-21)25(37)31-13-9-10-14-34-15-17-36(18-16-34)23-19-22(27(28,29)30)32-24(33-23)26(2,3)4/h6-8,11-12,19H,5,9-10,13-18,20H2,1-4H3,(H,31,37) | PDB
UniProtKB/SwissProt
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PC sid
UniChem
Similars
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PubMed
| 8.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181174
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2cccc(c2=O)C(F)(F)F)CC1 Show InChI InChI=1S/C23H29F6N5O/c1-21(2,3)20-30-17(23(27,28)29)15-18(31-20)33-13-11-32(12-14-33)8-4-5-9-34-10-6-7-16(19(34)35)22(24,25)26/h6-7,10,15H,4-5,8-9,11-14H2,1-3H3 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50157094
(8-(Pyrimidin-2-ylamino)-6-((E)-styryl)-naphthalene...)Show SMILES NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(Nc3ncccn3)c2c1 Show InChI InChI=1S/C23H19N5/c24-22(25)19-10-9-18-13-17(8-7-16-5-2-1-3-6-16)14-21(20(18)15-19)28-23-26-11-4-12-27-23/h1-15H,(H3,24,25)(H,26,27,28)/b8-7+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against urokinase plasminogen activator |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181155
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(cc2=O)C(F)(F)F)CC1 Show InChI InChI=1S/C23H29F6N5O/c1-21(2,3)20-30-17(23(27,28)29)15-18(31-20)33-12-10-32(11-13-33)7-4-5-8-34-9-6-16(14-19(34)35)22(24,25)26/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3 | PDB
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PubMed
| 11.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50084866
(8-[2-(3-Methoxy-phenyl)-vinyl]-3,7-dimethyl-1-prop...)Show SMILES COc1cccc(\C=C\c2nc3n(C)c(=O)n(CC#C)c(=O)c3n2C)c1 Show InChI InChI=1S/C19H18N4O3/c1-5-11-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)10-9-13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b10-9+ | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181160
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES Cc1cccc(=O)n1CCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C23H32F3N5O/c1-17-8-7-9-20(32)31(17)11-6-5-10-29-12-14-30(15-13-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7-9,16H,5-6,10-15H2,1-4H3 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 12.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50084865
(8-[2-(3-Bromo-phenyl)-vinyl]-3-(3-hydroxy-propyl)-...)Show SMILES Cn1c(\C=C\c2cccc(Br)c2)nc2n(CCCO)c(=O)n(CC#C)c(=O)c12 Show InChI InChI=1S/C20H19BrN4O3/c1-3-10-25-19(27)17-18(24(20(25)28)11-5-12-26)22-16(23(17)2)9-8-14-6-4-7-15(21)13-14/h1,4,6-9,13,26H,5,10-12H2,2H3/b9-8+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
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PC sid
UniChem
Similars
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224076
(CHEMBL288534)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC3CC3)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C50H79ClN2O13/c1-14-37-50(10)42(53(47(58)66-50)22-21-33-17-19-35(51)20-18-33)29(4)39(54)27(2)24-49(9,60-13)44(65-46-40(55)36(23-28(3)61-46)52(11)26-34-15-16-34)30(5)41(31(6)45(57)63-37)64-38-25-48(8,59-12)43(56)32(7)62-38/h17-20,27-32,34,36-38,40-44,46,55-56H,14-16,21-26H2,1-13H3/t27-,28-,29+,30+,31-,32+,36+,37-,38?,40-,41+,42-,43+,44-,46?,48-,49+,50-/m1/s1 | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50181175
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)C(F)(F)F)CC1 Show InChI InChI=1S/C22H28F6N6O/c1-20(2,3)18-29-16(22(26,27)28)14-17(31-18)33-12-10-32(11-13-33)7-4-5-8-34-9-6-15(21(23,24)25)30-19(34)35/h6,9,14H,4-5,7-8,10-13H2,1-3H3 | PDB
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PubMed
| 14.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D3 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50084860
(3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl...)Show SMILES COc1cccc(\C=C\c2nc3n(CCCO)c(=O)n(CC#C)c(=O)c3n2C)c1 Show InChI InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
MCE
PC cid
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Similars
| PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against human post-mortem brain adenosine A2A receptor using nuclei caudati and [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50181161
(3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CCN(CC)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C22H37F3N6O/c1-6-30(7-2)20(32)26-10-8-9-11-29-12-14-31(15-13-29)18-16-17(22(23,24)25)27-19(28-18)21(3,4)5/h16H,6-15H2,1-5H3,(H,26,32) | PDB
Reactome pathway
KEGG
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PubMed
| 17.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D2 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224094
(CHEMBL418256)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC3CC3)[C@@H](C)[C@H](OC(=O)N3[C@@H](C)COC3=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C47H70ClN3O13/c1-12-35-47(9)39(50(43(55)64-47)20-19-31-15-17-33(48)18-16-31)28(5)36(52)25(2)22-46(8,58-11)40(63-42-37(53)34(21-27(4)60-42)49(10)23-32-13-14-32)29(6)38(30(7)41(54)61-35)62-45(57)51-26(3)24-59-44(51)56/h15-18,25-30,32,34-35,37-40,42,53H,12-14,19-24H2,1-11H3/t25-,26+,27-,28+,29+,30-,34+,35-,37-,38+,39-,40-,42?,46+,47-/m1/s1 | PDB
KEGG
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PC sid
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50001566
(CHEMBL275467)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C(C)C)[C@@H](C)[C@H](OC(=O)N3[C@@H](C)COC3=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C46H70ClN3O13/c1-14-34-46(11)38(49(42(54)63-46)20-19-31-15-17-32(47)18-16-31)28(7)35(51)25(4)22-45(10,57-13)39(62-41-36(52)33(21-27(6)59-41)48(12)24(2)3)29(8)37(30(9)40(53)60-34)61-44(56)50-26(5)23-58-43(50)55/h15-18,24-30,33-34,36-39,41,52H,14,19-23H2,1-13H3/t25-,26+,27-,28+,29+,30-,33+,34-,36-,37+,38-,39-,41?,45+,46-/m1/s1 | PDB
KEGG
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50084862
(8-[2-(3-Hydroxy-phenyl)-vinyl]-3,7-dimethyl-1-prop...)Show SMILES Cn1c(\C=C\c2cccc(O)c2)nc2n(C)c(=O)n(CC#C)c(=O)c12 Show InChI InChI=1S/C18H16N4O3/c1-4-10-22-17(24)15-16(21(3)18(22)25)19-14(20(15)2)9-8-12-6-5-7-13(23)11-12/h1,5-9,11,23H,10H2,2-3H3/b9-8+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50001573
(CHEMBL273387)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C(C)C)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C49H79ClN2O13/c1-16-36-49(12)41(52(46(57)65-49)22-21-33-17-19-34(50)20-18-33)29(6)38(53)27(4)24-48(11,59-15)43(64-45-39(54)35(23-28(5)60-45)51(13)26(2)3)30(7)40(31(8)44(56)62-36)63-37-25-47(10,58-14)42(55)32(9)61-37/h17-20,26-32,35-37,39-43,45,54-55H,16,21-25H2,1-15H3/t27-,28-,29+,30+,31-,32+,35+,36-,37?,39-,40+,41-,42+,43-,45?,47-,48+,49-/m1/s1 | PDB
KEGG
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PC sid
UniChem
Similars
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50084861
(8-[2-(3-Bromo-phenyl)-vinyl]-3-(2-hydroxy-ethyl)-7...)Show SMILES Cn1c(\C=C\c2cccc(Br)c2)nc2n(CCO)c(=O)n(CC#C)c(=O)c12 Show InChI InChI=1S/C19H17BrN4O3/c1-3-9-24-18(26)16-17(23(10-11-25)19(24)27)21-15(22(16)2)8-7-13-5-4-6-14(20)12-13/h1,4-8,12,25H,9-11H2,2H3/b8-7+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg
Curated by ChEMBL
| Assay Description
Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]-CGS-21,680 |
J Med Chem 43: 440-8 (2000)
BindingDB Entry DOI: 10.7270/Q21C1W36 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50181164
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(O)cc2=O)CC1 Show InChI InChI=1S/C22H30F3N5O2/c1-21(2,3)20-26-17(22(23,24)25)15-18(27-20)29-12-10-28(11-13-29)7-4-5-8-30-9-6-16(31)14-19(30)32/h6,9,14-15,31H,4-5,7-8,10-13H2,1-3H3 | PDB
Reactome pathway
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PubMed
| 25.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Binding affinity to cloned human dopamine D2 receptor |
Bioorg Med Chem Lett 16: 1934-7 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50224092
(CHEMBL216252)Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(CC3CC3)C(C)CC)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(Cl)cc1 Show InChI InChI=1S/C53H85ClN2O13/c1-15-30(4)56(28-37-17-18-37)39-25-31(5)64-49(43(39)58)68-47-33(7)44(67-41-27-51(10,62-13)46(59)35(9)65-41)34(8)48(60)66-40(16-2)53(12)45(32(6)42(57)29(3)26-52(47,11)63-14)55(50(61)69-53)24-23-36-19-21-38(54)22-20-36/h19-22,29-35,37,39-41,43-47,49,58-59H,15-18,23-28H2,1-14H3/t29-,30?,31-,32+,33+,34-,35+,39+,40-,41?,43-,44+,45-,46+,47-,49?,51-,52+,53-/m1/s1 | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells |
Bioorg Med Chem Lett 14: 1599-602 (2004)
BindingDB Entry DOI: 10.7270/Q27083NK |
More data for this
Ligand-Target Pair | |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50157093
(6-[2-(1-Cyclohexyl-2-methyl-1,2,3,4-tetrahydro-iso...)Show SMILES CN1CCc2ccc(cc2C1C1CCCCC1)C1CC1c1ccc2cc(ccc2c1)C(N)=N Show InChI InChI=1S/C30H35N3/c1-33-14-13-19-7-10-24(17-28(19)29(33)20-5-3-2-4-6-20)27-18-26(27)23-11-8-22-16-25(30(31)32)12-9-21(22)15-23/h7-12,15-17,20,26-27,29H,2-6,13-14,18H2,1H3,(H3,31,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against urokinase plasminogen activator |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157098
(6-[2-((S)-1-Isopropyl-3,4-dihydro-isoquinolin-7-yl...)Show SMILES CC(C)C1=NCCc2ccc(cc12)[C@H]1CC1c1ccc2cc(ccc2c1)C(N)=N |t:3| Show InChI InChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)/t22?,23-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157093
(6-[2-(1-Cyclohexyl-2-methyl-1,2,3,4-tetrahydro-iso...)Show SMILES CN1CCc2ccc(cc2C1C1CCCCC1)C1CC1c1ccc2cc(ccc2c1)C(N)=N Show InChI InChI=1S/C30H35N3/c1-33-14-13-19-7-10-24(17-28(19)29(33)20-5-3-2-4-6-20)27-18-26(27)23-11-8-22-16-25(30(31)32)12-9-21(22)15-23/h7-12,15-17,20,26-27,29H,2-6,13-14,18H2,1H3,(H3,31,32) | PDB
MMDB
UniProtKB/SwissProt
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DrugBank
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
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