Found 4613 hits with Last Name = 'reddy' and Initial = 'a' 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 |
|---|
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50373939
(CHEMBL258332)Show SMILES O[C@@H](Cc1cccc(Cl)c1)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H24ClNO4/c24-19-3-1-2-17(14-19)15-21(26)10-8-20-9-11-22(27)25(20)13-12-16-4-6-18(7-5-16)23(28)29/h1-8,10,14,20-21,26H,9,11-13,15H2,(H,28,29)/b10-8+/t20-,21+/m0/s1 | PDB
Reactome pathway
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50373942
(CHEMBL272276)Show SMILES O[C@@H](Cc1ccccc1)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H25NO4/c25-21(16-18-4-2-1-3-5-18)12-10-20-11-13-22(26)24(20)15-14-17-6-8-19(9-7-17)23(27)28/h1-10,12,20-21,25H,11,13-16H2,(H,27,28)/b12-10+/t20-,21+/m0/s1 | PDB
Reactome pathway
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PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Lutropin-choriogonadotropic hormone receptor
(Homo sapiens (Human)) | BDBM50206401
(CHEMBL246321 | N-((S)-1-amino-3-(4-hydroxyphenyl)-...)Show SMILES CC(C)(C)c1ccc(cc1)-n1nc(cc1CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)-c1cccnc1 Show InChI InChI=1S/C32H37N5O3/c1-32(2,3)24-12-14-25(15-13-24)37-26(20-28(36-37)23-7-6-18-34-21-23)8-4-5-9-30(39)35-29(31(33)40)19-22-10-16-27(38)17-11-22/h6-7,10-18,20-21,29,38H,4-5,8-9,19H2,1-3H3,(H2,33,40)(H,35,39)/t29-/m0/s1 | PDB
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| 0.311 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Serono Geneva Research Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-hCG from LH receptor |
Bioorg Med Chem Lett 17: 2080-5 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.062
BindingDB Entry DOI: 10.7270/Q2VQ32B2 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP3 subtype
(Homo sapiens (Human)) | BDBM35847
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | PDB
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| DrugBank
PDB
Article
PubMed
| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP3 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM35847
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | PDB
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PDB
Article
PubMed
| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM35847
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | PDB
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| DrugBank
PDB
Article
PubMed
| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50213980
(4-(2-((R)-2-((S)-3-hydroxyhept-1-enyl)-5-oxopyrrol...)Show SMILES CCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C20H27NO4/c1-2-3-4-18(22)11-9-17-10-12-19(23)21(17)14-13-15-5-7-16(8-6-15)20(24)25/h5-9,11,17-18,22H,2-4,10,12-14H2,1H3,(H,24,25)/b11-9+/t17-,18-/m0/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50373941
(CHEMBL257217)Show SMILES CCCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C22H31NO4/c1-2-3-4-5-6-20(24)13-11-19-12-14-21(25)23(19)16-15-17-7-9-18(10-8-17)22(26)27/h7-11,13,19-20,24H,2-6,12,14-16H2,1H3,(H,26,27)/b13-11+/t19-,20-/m0/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198665
(US9221796, 2b)Show SMILES Oc1ccc(cc1)C1CCN(CC1)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)15-25-14-11-21(22(25)27)24-12-9-18(10-13-24)17-3-7-20(26)8-4-17/h1-8,18,21,26H,9-15H2/t21-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198694
(US9221796, 23b)Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(CC3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H28N2O2/c1-17-2-4-18(5-3-17)16-25-15-12-22(23(25)27)24-13-10-20(11-14-24)19-6-8-21(26)9-7-19/h2-9,20,22,26H,10-16H2,1H3/t22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50156547
(4-(2-((R)-2-((S)-3-hydroxyoct-1-enyl)-5-oxopyrroli...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/b12-10+/t18-,19-/m0/s1 | PDB
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| Article
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50373944
(CHEMBL272277)Show SMILES CCCCC1(CCC1)[C@@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H33NO4/c1-2-3-14-24(15-4-16-24)21(26)11-9-20-10-12-22(27)25(20)17-13-18-5-7-19(8-6-18)23(28)29/h5-9,11,20-21,26H,2-4,10,12-17H2,1H3,(H,28,29)/b11-9+/t20-,21-/m0/s1 | PDB
Reactome pathway
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| CHEMBL
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM50200120
(CHEMBL260091 | CHIR-090 | US10875832, Compound ChI...)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO |r| Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 | PDB
MMDB
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| Article
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem Lett 21: 1155-61 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.111
BindingDB Entry DOI: 10.7270/Q2Q52SFZ |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50314147
(CHEMBL1094014 | trans-4-(4-(1-benzyl-5-(dimethylam...)Show SMILES CN(C)c1c(cnn1Cc1ccccc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.26,wD:21.22,(-.4,-38.39,;-1.54,-37.36,;-1.22,-35.86,;-3.01,-37.84,;-4.26,-36.93,;-5.5,-37.84,;-5.03,-39.31,;-3.49,-39.3,;-2.7,-40.63,;-3.46,-41.97,;-5,-41.98,;-5.75,-43.32,;-4.97,-44.65,;-3.42,-44.62,;-2.67,-43.29,;-4.26,-35.39,;-5.59,-34.62,;-5.59,-33.07,;-4.26,-32.3,;-2.92,-33.06,;-1.6,-32.29,;-.26,-33.06,;-.26,-34.6,;1.07,-35.36,;2.4,-34.59,;3.74,-35.36,;2.4,-33.05,;1.07,-32.28,;-2.92,-34.62,)| Show InChI InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)/t17-,18- | PDB
MMDB
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| Article
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of JNK1 |
J Med Chem 53: 3005-12 (2010)
Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198728
(US9221796, 46, P-4)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198726
(US9221796, 46, P-2)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM50330324
(CHEMBL4170867)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| 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 |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM35847
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | PDB
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Article
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP2 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM35847
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | PDB
Reactome pathway
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| DrugBank
PDB
Article
PubMed
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP2 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50314147
(CHEMBL1094014 | trans-4-(4-(1-benzyl-5-(dimethylam...)Show SMILES CN(C)c1c(cnn1Cc1ccccc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.26,wD:21.22,(-.4,-38.39,;-1.54,-37.36,;-1.22,-35.86,;-3.01,-37.84,;-4.26,-36.93,;-5.5,-37.84,;-5.03,-39.31,;-3.49,-39.3,;-2.7,-40.63,;-3.46,-41.97,;-5,-41.98,;-5.75,-43.32,;-4.97,-44.65,;-3.42,-44.62,;-2.67,-43.29,;-4.26,-35.39,;-5.59,-34.62,;-5.59,-33.07,;-4.26,-32.3,;-2.92,-33.06,;-1.6,-32.29,;-.26,-33.06,;-.26,-34.6,;1.07,-35.36,;2.4,-34.59,;3.74,-35.36,;2.4,-33.05,;1.07,-32.28,;-2.92,-34.62,)| Show InChI InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)/t17-,18- | PDB
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| Article
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of JNK3 |
J Med Chem 53: 3005-12 (2010)
Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 9
(Homo sapiens (Human)) | BDBM50314147
(CHEMBL1094014 | trans-4-(4-(1-benzyl-5-(dimethylam...)Show SMILES CN(C)c1c(cnn1Cc1ccccc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.26,wD:21.22,(-.4,-38.39,;-1.54,-37.36,;-1.22,-35.86,;-3.01,-37.84,;-4.26,-36.93,;-5.5,-37.84,;-5.03,-39.31,;-3.49,-39.3,;-2.7,-40.63,;-3.46,-41.97,;-5,-41.98,;-5.75,-43.32,;-4.97,-44.65,;-3.42,-44.62,;-2.67,-43.29,;-4.26,-35.39,;-5.59,-34.62,;-5.59,-33.07,;-4.26,-32.3,;-2.92,-33.06,;-1.6,-32.29,;-.26,-33.06,;-.26,-34.6,;1.07,-35.36,;2.4,-34.59,;3.74,-35.36,;2.4,-33.05,;1.07,-32.28,;-2.92,-34.62,)| Show InChI InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)/t17-,18- | PDB
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| Article
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of JNK2 |
J Med Chem 53: 3005-12 (2010)
Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Homo sapiens (Human)) | BDBM198728
(US9221796, 46, P-4)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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| PC cid
PC sid
UniChem
| Article
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Binding affinity to GluN2B receptor in human cortex |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM50330409
(CHEMBL4168402)Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1 |r| Show InChI InChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1 | PDB
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| PC cid
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UniChem
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| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM50330410
(CHEMBL4161899)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22+/m0/s1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 8.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50373940
(CHEMBL257658)Show SMILES CCCCC(C)(C)[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H33NO4/c1-4-5-15-23(2,3)20(25)12-10-19-11-13-21(26)24(19)16-14-17-6-8-18(9-7-17)22(27)28/h6-10,12,19-20,25H,4-5,11,13-16H2,1-3H3,(H,27,28)/b12-10+/t19-,20+/m0/s1 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50314148
(CHEMBL1089007 | trans-4-(4-(3-(tetrahydro-2H-pyran...)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cn[nH]c1C1CCCOC1 |r,wU:1.0,wD:4.7,(27.93,-38.08,;26.61,-37.31,;25.27,-38.08,;23.94,-37.31,;23.94,-35.78,;25.26,-34.99,;26.6,-35.77,;22.6,-35.02,;21.27,-35.79,;19.93,-35.03,;18.61,-35.8,;18.61,-37.34,;19.94,-38.11,;21.28,-37.34,;19.94,-39.66,;21.19,-40.56,;20.71,-42.02,;19.17,-42.02,;18.7,-40.56,;17.37,-39.78,;16.04,-40.55,;14.72,-39.77,;14.72,-38.23,;16.07,-37.47,;17.38,-38.24,)| Show InChI InChI=1S/C18H25N5O2/c24-14-5-3-13(4-6-14)21-18-19-8-7-16(22-18)15-10-20-23-17(15)12-2-1-9-25-11-12/h7-8,10,12-14,24H,1-6,9,11H2,(H,20,23)(H,19,21,22)/t12?,13-,14- | PDB
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PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of JNK1 |
J Med Chem 53: 3005-12 (2010)
Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP1 subtype
(Homo sapiens (Human)) | BDBM35847
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | KEGG
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| DrugBank
Article
PubMed
| 9.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP1 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198735
(US9221796, 48, P-3)Show SMILES Oc1ccc(cc1)[C@@H]1CCN(C[C@H]1F)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224575
((S)-4-(2-(2-(4-(3-bromophenyl)-3-hydroxybutyl)-5-o...)Show SMILES O[C@H](CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(Br)c1 Show InChI InChI=1S/C22H25BrN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)/t20-/m1/s1 | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224577
(4-(2-(2-(4-(3-bromophenyl)-3-hydroxybutyl)-5-oxopy...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(Br)c1 Show InChI InChI=1S/C22H25BrN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29) | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50314148
(CHEMBL1089007 | trans-4-(4-(3-(tetrahydro-2H-pyran...)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cn[nH]c1C1CCCOC1 |r,wU:1.0,wD:4.7,(27.93,-38.08,;26.61,-37.31,;25.27,-38.08,;23.94,-37.31,;23.94,-35.78,;25.26,-34.99,;26.6,-35.77,;22.6,-35.02,;21.27,-35.79,;19.93,-35.03,;18.61,-35.8,;18.61,-37.34,;19.94,-38.11,;21.28,-37.34,;19.94,-39.66,;21.19,-40.56,;20.71,-42.02,;19.17,-42.02,;18.7,-40.56,;17.37,-39.78,;16.04,-40.55,;14.72,-39.77,;14.72,-38.23,;16.07,-37.47,;17.38,-38.24,)| Show InChI InChI=1S/C18H25N5O2/c24-14-5-3-13(4-6-14)21-18-19-8-7-16(22-18)15-10-20-23-17(15)12-2-1-9-25-11-12/h7-8,10,12-14,24H,1-6,9,11H2,(H,20,23)(H,19,21,22)/t12?,13-,14- | PDB
MMDB
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Reactome pathway
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of JNK3 |
J Med Chem 53: 3005-12 (2010)
Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 9
(Homo sapiens (Human)) | BDBM50314148
(CHEMBL1089007 | trans-4-(4-(3-(tetrahydro-2H-pyran...)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cn[nH]c1C1CCCOC1 |r,wU:1.0,wD:4.7,(27.93,-38.08,;26.61,-37.31,;25.27,-38.08,;23.94,-37.31,;23.94,-35.78,;25.26,-34.99,;26.6,-35.77,;22.6,-35.02,;21.27,-35.79,;19.93,-35.03,;18.61,-35.8,;18.61,-37.34,;19.94,-38.11,;21.28,-37.34,;19.94,-39.66,;21.19,-40.56,;20.71,-42.02,;19.17,-42.02,;18.7,-40.56,;17.37,-39.78,;16.04,-40.55,;14.72,-39.77,;14.72,-38.23,;16.07,-37.47,;17.38,-38.24,)| Show InChI InChI=1S/C18H25N5O2/c24-14-5-3-13(4-6-14)21-18-19-8-7-16(22-18)15-10-20-23-17(15)12-2-1-9-25-11-12/h7-8,10,12-14,24H,1-6,9,11H2,(H,20,23)(H,19,21,22)/t12?,13-,14- | PDB
MMDB
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Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of JNK2 |
J Med Chem 53: 3005-12 (2010)
Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224572
(4-(2-(2-(4-(3-chlorophenyl)-3-hydroxybutyl)-5-oxop...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(Cl)c1 Show InChI InChI=1S/C22H25ClN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29) | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM50373944
(CHEMBL272277)Show SMILES CCCCC1(CCC1)[C@@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H33NO4/c1-2-3-14-24(15-4-16-24)21(26)11-9-20-10-12-22(27)25(20)17-13-18-5-7-19(8-6-18)23(28)29/h5-9,11,20-21,26H,2-4,10,12-17H2,1H3,(H,28,29)/b11-9+/t20-,21-/m0/s1 | PDB
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| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP2 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224570
((S)-4-(2-(2-(3-hydroxy-4-(3-iodophenyl)butyl)-5-ox...)Show SMILES O[C@H](CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(I)c1 Show InChI InChI=1S/C22H25IN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)/t20-/m1/s1 | PDB
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| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224574
(4-(2-(2-(3-hydroxy-4-(3-iodophenyl)butyl)-5-oxopyr...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(I)c1 Show InChI InChI=1S/C22H25IN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29) | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50373945
(CHEMBL271488)Show SMILES CCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C19H25NO4/c1-2-3-17(21)10-8-16-9-11-18(22)20(16)13-12-14-4-6-15(7-5-14)19(23)24/h4-8,10,16-17,21H,2-3,9,11-13H2,1H3,(H,23,24)/b10-8+/t16-,17-/m0/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE4 from human EP4 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224586
(4-(2-(2-(4-(3-fluorophenyl)-3-hydroxybutyl)-5-oxop...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(F)c1 Show InChI InChI=1S/C22H25FN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29) | PDB
Reactome pathway
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| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224583
(4-(2-(2-(3-methyl-4-(3-phenethylphenyl)butyl)-5-ox...)Show SMILES CC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(CCc2ccccc2)c1 Show InChI InChI=1S/C31H36N2O3/c1-24(22-28-9-5-8-27(23-28)11-10-25-6-3-2-4-7-25)16-19-32-20-18-30(34)33(32)21-17-26-12-14-29(15-13-26)31(35)36/h2-9,12-15,23-24H,10-11,16-22H2,1H3,(H,35,36) | PDB
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| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM50074960
((R)-2-(3,4-Dimethoxy-5-propyl-phenyl)-4,5-dihydro-...)Show SMILES CCCc1cc(cc(OC)c1OC)C1=N[C@H](CO1)C(=O)NO |t:14| Show InChI InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1 | PDB
MMDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem Lett 21: 1155-61 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.111
BindingDB Entry DOI: 10.7270/Q2Q52SFZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM50373941
(CHEMBL257217)Show SMILES CCCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C22H31NO4/c1-2-3-4-5-6-20(24)13-11-19-12-14-21(25)23(19)16-15-17-7-9-18(10-8-17)22(26)27/h7-11,13,19-20,24H,2-6,12,14-16H2,1H3,(H,26,27)/b13-11+/t19-,20-/m0/s1 | PDB
Reactome pathway
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| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP2 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224584
(4-(2-(2-(3-hydroxy-4-(3-(trifluoromethyl)phenyl)bu...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C23H25F3N2O4/c24-23(25,26)19-3-1-2-17(14-19)15-20(29)9-11-27-12-10-21(30)28(27)13-8-16-4-6-18(7-5-16)22(31)32/h1-7,14,20,29H,8-13,15H2,(H,31,32) | PDB
Reactome pathway
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| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224581
(4-(2-(2-(3-hydroxy-4-(3-(trifluoromethoxy)phenyl)b...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C23H25F3N2O5/c24-23(25,26)33-20-3-1-2-17(15-20)14-19(29)9-11-27-12-10-21(30)28(27)13-8-16-4-6-18(7-5-16)22(31)32/h1-7,15,19,29H,8-14H2,(H,31,32) | PDB
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| 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224580
(4-(2-(2-(3-hydroxy-4-phenylbutyl)-5-oxopyrazolidin...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1ccccc1 Show InChI InChI=1S/C22H26N2O4/c25-20(16-18-4-2-1-3-5-18)11-13-23-14-12-21(26)24(23)15-10-17-6-8-19(9-7-17)22(27)28/h1-9,20,25H,10-16H2,(H,27,28) | PDB
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| 68 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM50156547
(4-(2-((R)-2-((S)-3-hydroxyoct-1-enyl)-5-oxopyrroli...)Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/b12-10+/t18-,19-/m0/s1 | PDB
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| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP2 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224578
((S)-4-(2-(2-(3-hydroxy-4-phenylbutyl)-5-oxopyrazol...)Show SMILES O[C@H](CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1ccccc1 Show InChI InChI=1S/C22H26N2O4/c25-20(16-18-4-2-1-3-5-18)11-13-23-14-12-21(26)24(23)15-10-17-6-8-19(9-7-17)22(27)28/h1-9,20,25H,10-16H2,(H,27,28)/t20-/m1/s1 | PDB
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| 134 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM50373940
(CHEMBL257658)Show SMILES CCCCC(C)(C)[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H33NO4/c1-4-5-15-23(2,3)20(25)12-10-19-11-13-21(26)24(19)16-14-17-6-8-18(9-7-17)22(27)28/h6-10,12,19-20,25H,4-5,11,13-16H2,1-3H3,(H,27,28)/b12-10+/t19-,20+/m0/s1 | PDB
Reactome pathway
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| 141 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP2 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224571
(4-(2-(2-(3-hydroxyoctyl)-5-oxopyrazolidin-1-yl)eth...)Show InChI InChI=1S/C20H30N2O4/c1-2-3-4-5-18(23)11-13-21-14-12-19(24)22(21)15-10-16-6-8-17(9-7-16)20(25)26/h6-9,18,23H,2-5,10-15H2,1H3,(H,25,26) | PDB
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| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP4 subtype
(Homo sapiens (Human)) | BDBM50224582
(4-(2-(2-(4-(3-(2-cyclopropylethyl)phenyl)-3-hydrox...)Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(CCC2CC2)c1 Show InChI InChI=1S/C27H34N2O4/c30-25(19-23-3-1-2-22(18-23)7-6-20-4-5-20)13-15-28-16-14-26(31)29(28)17-12-21-8-10-24(11-9-21)27(32)33/h1-3,8-11,18,20,25,30H,4-7,12-17,19H2,(H,32,33) | PDB
Reactome pathway
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| 330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity at human prostaglandin EP4 receptor |
Bioorg Med Chem Lett 17: 6572-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9 |
More data for this
Ligand-Target Pair | |
Prostaglandin E2 receptor EP2 subtype
(Homo sapiens (Human)) | BDBM50213980
(4-(2-((R)-2-((S)-3-hydroxyhept-1-enyl)-5-oxopyrrol...)Show SMILES CCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C20H27NO4/c1-2-3-4-18(22)11-9-17-10-12-19(23)21(17)14-13-15-5-7-16(8-6-15)20(24)25/h5-9,11,17-18,22H,2-4,10,12-14H2,1H3,(H,24,25)/b11-9+/t17-,18-/m0/s1 | PDB
Reactome pathway
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| 425 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EMD-Serono Research Institute, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGE2 from human EP2 receptor |
Bioorg Med Chem Lett 18: 821-4 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.020
BindingDB Entry DOI: 10.7270/Q2W096SW |
More data for this
Ligand-Target Pair | |
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