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Compile Data Set for Download or QSAR

Found 978 hits with Last Name = 'lyothier' and Initial = 'i'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
PDB

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n/an/a 0.770n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 50: 3851-6 (2007)


Article DOI: 10.1021/jm070317a
BindingDB Entry DOI: 10.7270/Q2K64JWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639880
PNG
(3-Ethoxy-5-{6-[2-(3-methoxy-1-methyl-naphthalen-2-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(C)c3ccccc3cc2OC)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639881
PNG
(5-{6-[2-(3-Cyano-1-methyl-naphthalen-2-yl)-ethylam...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(C)c3ccccc3cc2C#N)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639887
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-4-methyl-benzofuran-5-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(C)c3ccoc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640244
PNG
(3-Ethoxy-5-{6-[2-(4-fluoro-benzo[b]thiophen-5-yl)-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3sccc3c2F)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640273
PNG
(2-Cyclobutoxy-4-{6-[2-(7-methoxy-5-methyl-2,3-dihy...)
Show SMILES COc1cc2OCCOc2c(C)c1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(OC2CCC2)c1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640239
PNG
(3-Ethoxy-5-{6-[2-(7-fluoro-benzo[b]thiophen-5-yl)-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc(F)c3sccc3c2)ncn1
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More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells


J Med Chem 50: 3851-6 (2007)


Article DOI: 10.1021/jm070317a
BindingDB Entry DOI: 10.7270/Q2K64JWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639918
PNG
(3-Ethoxy-5-{6-[2-(7-ethoxy-2,3-dihydro-benzo[1,4]d...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3OCCOc3cc2OCC)ncn1
PDB

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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640100
PNG
(2-Ethoxy-4-{6-[2-(6-methoxy-4-methyl-benzofuran-5-...)
Show SMILES CCOc1cc(ccc1C(O)=O)-c1cc(NCCc2c(C)c3ccoc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640236
PNG
(5-{6-[2-(7-Chloro-benzo[b]thiophen-5-yl)-ethylamin...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc(Cl)c3sccc3c2)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639883
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-benzo[b]thiophen-5-yl)...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccsc3cc2OC)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640277
PNG
(4-{6-[2-(7-Methoxy-5-methyl-2,3-dihydro-benzo[1,4]...)
Show SMILES COc1cc2OCCOc2c(C)c1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(SC)c1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639882
PNG
(3-Ethoxy-5-{6-[2-(1-fluoro-3-methoxy-naphthalen-2-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(F)c3ccccc3cc2OC)ncn1
PDB

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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639883
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-benzo[b]thiophen-5-yl)...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccsc3cc2OC)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640213
PNG
(5-{6-[2-(1,3-Difluoro-naphthalen-2-yl)-ethylamino]...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(F)cc3ccccc3c2F)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639891
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-benzofuran-5-yl)-ethyl...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccoc3cc2OC)ncn1
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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639884
PNG
(5-[6-(2-Benzo[b]thiophen-5-yl-ethylamino)-pyrimidi...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3sccc3c2)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639885
PNG
(5-{6-[2-(7-Cyano-2,3-dihydro-benzo[1,4]dioxin-6-yl...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3OCCOc3cc2C#N)ncn1
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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640016
PNG
(4-{6-[2-(7-Ethoxy-2,3-dihydro-benzo[1,4]dioxin-6-y...)
Show SMILES CCOc1cc2OCCOc2cc1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(SC)c1
PDB

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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639897
PNG
(4-{6-[2-(6-Methoxy-benzo[b]thiophen-5-yl)-ethylami...)
Show SMILES COc1cc2sccc2cc1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(SC)c1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640087
PNG
(2-Cyclobutoxy-4-{6-[2-(6-methoxy-4-methyl-benzofur...)
Show SMILES COc1cc2occc2c(C)c1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(OC2CCC2)c1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640272
PNG
(2-Ethoxy-4-{6-[2-(7-methoxy-5-methyl-2,3-dihydro-b...)
Show SMILES CCOc1cc(ccc1C(O)=O)-c1cc(NCCc2c(C)c3OCCOc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639886
PNG
(3-Ethoxy-5-{6-[2-(1-methyl-naphthalen-2-yl)-ethyla...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3ccccc3c2C)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640300
PNG
(3-(2-Ethoxy-4-{6-[2-(3-methoxy-1-methyl-naphthalen...)
Show SMILES CCOc1cc(ccc1OCCC(O)=O)-c1cc(NCCc2c(C)c3ccccc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639887
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-4-methyl-benzofuran-5-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(C)c3ccoc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639888
PNG
(3-Ethoxy-5-{6-[2-(3-methoxy-naphthalen-2-yl)-ethyl...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccccc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639981
PNG
((2-Ethoxy-4-{6-[2-(6-methoxy-4-methyl-benzofuran-5...)
Show SMILES CCOc1cc(ccc1OCC(O)=O)-c1cc(NCCc2c(C)c3ccoc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640244
PNG
(3-Ethoxy-5-{6-[2-(4-fluoro-benzo[b]thiophen-5-yl)-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3sccc3c2F)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640268
PNG
(3-Ethoxy-5-{6-[2-(7-methyl-benzo[b]thiophen-5-yl)-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc(C)c3sccc3c2)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640005
PNG
(2-Ethoxy-4-{6-[2-(6-ethoxy-benzo[b]thiophen-5-yl)-...)
Show SMILES CCOc1cc2sccc2cc1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(OCC)c1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639889
PNG
(5-[6-(2-Benzo[b]thiophen-6-yl-ethylamino)-pyrimidi...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3ccsc3c2)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640282
PNG
(4-{6-[2-(7-Fluoro-6-methoxy-benzo[b]thiophen-5-yl)...)
Show SMILES COc1c(CCNc2cc(ncn2)-c2ccc(C(O)=O)c(SC)c2)cc2ccsc2c1F
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640305
PNG
((4-{6-[2-(7-Methoxy-5-methyl-2,3-dihydro-benzo[1,4...)
Show SMILES COc1cc2OCCOc2c(C)c1CCNc1cc(ncn1)-c1ccc(CC(O)=O)c(OC(F)(F)F)c1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639891
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-benzofuran-5-yl)-ethyl...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccoc3cc2OC)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639890
PNG
(3-Ethoxy-5-{6-[2-(1-fluoro-naphthalen-2-yl)-ethyla...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3ccccc3c2F)ncn1
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n/an/a 7n/an/an/an/an/an/a


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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639913
PNG
(3-Ethoxy-5-{6-[2-(6-methyl-benzo[b]thiophen-5-yl)-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccsc3cc2C)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639928
PNG
(3-Ethoxy-5-{6-[2-(6-methoxy-benzo[1,3]dioxol-5-yl)...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3OCOc3cc2OC)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM639880
PNG
(3-Ethoxy-5-{6-[2-(3-methoxy-1-methyl-naphthalen-2-...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2c(C)c3ccccc3cc2OC)ncn1
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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639892
PNG
(3-Ethoxy-5-{6-[2-(6-fluoro-benzofuran-5-yl)-ethyla...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccoc3cc2F)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639893
PNG
(3-Ethoxy-5-{6-[2-(5-methoxy-benzo[b]thiophen-6-yl)...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3sccc3cc2OC)ncn1
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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639894
PNG
(5-{6-[2-(2,3-Dihydro-benzo[b]thiophen-5-yl)-ethyla...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3SCCc3c2)ncn1
PDB

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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639895
PNG
(3-Ethoxy-5-{6-[2-(6-fluoro-1-methyl-1H-indol-5-yl)...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2cc3ccn(C)c3cc2F)ncn1
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Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640225
PNG
(3-(3-ethoxy-5-(6-((2-(7-fluoroquinolin-6-yl)ethyl)...)
Show SMILES CCOc1cc(sc1-c1noc(O)n1)-c1cc(NCCc2cc3cccnc3cc2F)ncn1
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Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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Patents


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PDB
Article
PubMed
n/an/a 8.90n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells


J Med Chem 50: 3851-6 (2007)


Article DOI: 10.1021/jm070317a
BindingDB Entry DOI: 10.7270/Q2K64JWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640246
PNG
(4-{6-[2-(4-Fluoro-benzo[b]thiophen-5-yl)-ethylamin...)
Show SMILES CSc1cc(ccc1C(O)=O)-c1cc(NCCc2ccc3sccc3c2F)ncn1
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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639896
PNG
(3-Ethoxy-5-{6-[2-(1-ethynyl-naphthalen-2-yl)-ethyl...)
Show SMILES CCOc1cc(sc1C(O)=O)-c1cc(NCCc2ccc3ccccc3c2C#C)ncn1
PDB

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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM639897
PNG
(4-{6-[2-(6-Methoxy-benzo[b]thiophen-5-yl)-ethylami...)
Show SMILES COc1cc2sccc2cc1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(SC)c1
PDB

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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM640309
PNG
(2-Isopropoxy-4-{6-[2-(7-methoxy-5-methyl-2,3-dihyd...)
Show SMILES COc1cc2OCCOc2c(C)c1CCNc1cc(ncn1)-c1ccc(C(O)=O)c(OC(C)C)c1
PDB

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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM640227
PNG
(4-Ethoxy-2-{6-[2-(1-methyl-naphthalen-2-yl)-ethyla...)
Show SMILES CCOc1nc(sc1C(O)=O)-c1cc(NCCc2ccc3ccccc3c2C)ncn1
PDB

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More data for this
Ligand-Target Pair
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