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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' AND taxid = 10090   
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
Prostaglandin E synthase


(Mus musculus)
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50569442
PNG
(CHEMBL4864480)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
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TBA

Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-stimulated PGE2 production


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127992
BindingDB Entry DOI: 10.7270/Q20R9T5S
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50135226
PNG
(CHEMBL3747473)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H24N2O6S/c1-33-23-16-18-26(19-17-23)36(31,32)29(28-22-10-6-3-7-11-22)27(30)35-25-14-12-24(13-15-25)34-20-21-8-4-2-5-9-21/h2-19,28H,20H2,1H3
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Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512726
PNG
(CHEMBL4459950)
Show SMILES CC[C@@H](CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(CC(C)C)c2)c1C |r|
Show InChI InChI=1S/C34H42N2O3/c1-5-25(19-32(37)38)30-11-8-12-31(23(30)4)36-34(39)33(27-9-6-7-10-27)28-15-13-26(14-16-28)29-18-24(17-22(2)3)20-35-21-29/h8,11-16,18,20-22,25,27,33H,5-7,9-10,17,19H2,1-4H3,(H,36,39)(H,37,38)/t25-,33?/m0/s1
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n/an/a 84n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512718
PNG
(CHEMBL4524932)
Show SMILES CC(C)Cc1cncc(c1)-c1ccc(cc1)C(C1CCCC1)C(=O)Nc1cccc(CCC(O)=O)c1C
Show InChI InChI=1S/C32H38N2O3/c1-21(2)17-23-18-28(20-33-19-23)25-11-13-27(14-12-25)31(26-7-4-5-8-26)32(37)34-29-10-6-9-24(22(29)3)15-16-30(35)36/h6,9-14,18-21,26,31H,4-5,7-8,15-17H2,1-3H3,(H,34,37)(H,35,36)
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n/an/a 191n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512717
PNG
(CHEMBL4435689)
Show SMILES CC[C@@H](CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(CC)c2)c1C |r|
Show InChI InChI=1S/C32H38N2O3/c1-4-22-17-27(20-33-19-22)24-13-15-26(16-14-24)31(25-9-6-7-10-25)32(37)34-29-12-8-11-28(21(29)3)23(5-2)18-30(35)36/h8,11-17,19-20,23,25,31H,4-7,9-10,18H2,1-3H3,(H,34,37)(H,35,36)/t23-,31?/m0/s1
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n/an/a 203n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512715
PNG
(CHEMBL4443717)
Show SMILES C[C@H](CC(O)=O)c1cccc(NC(=O)[C@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C |r|
Show InChI InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28-/m1/s1
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n/an/a 339n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50569444
PNG
(CHEMBL4848472)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
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TBA

Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-stimulated PGE2 production


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127992
BindingDB Entry DOI: 10.7270/Q20R9T5S
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50197521
PNG
(CHEMBL3922351)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc2CCCc2c1
Show InChI InChI=1S/C22H19ClN2O4S/c23-18-10-13-21(14-11-18)30(27,28)25(24-19-7-2-1-3-8-19)22(26)29-20-12-9-16-5-4-6-17(16)15-20/h1-3,7-15,24H,4-6H2
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n/an/a 550n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512716
PNG
(CHEMBL4439662)
Show SMILES C[C@@H](CC(O)=O)c1cccc(NC(=O)[C@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C |r|
Show InChI InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28+/m0/s1
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n/an/a 584n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50197518
PNG
(CHEMBL3747171)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccccc1OC
Show InChI InChI=1S/C21H20N2O6S/c1-27-17-12-14-18(15-13-17)30(25,26)23(22-16-8-4-3-5-9-16)21(24)29-20-11-7-6-10-19(20)28-2/h3-15,22H,1-2H3
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n/an/a 690n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM314833
PNG
( (−) (R) 3-[3-({[4-(5-Chloropyridin-3-yl)phe...)
Show SMILES Cc1c(CCC(O)=O)cccc1NC(=O)[C@H](C1CCCC1)c1ccc(cc1)-c1cncc(Cl)c1 |r|
Show InChI InChI=1S/C28H29ClN2O3/c1-18-19(13-14-26(32)33)7-4-8-25(18)31-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(29)17-30-16-23/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,31,34)(H,32,33)/t27-/m1/s1
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n/an/a 765n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50197520
PNG
(CHEMBL3921251)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NN(C(=O)Oc1ccc2CCCc2c1)c1ccccc1
Show InChI InChI=1S/C22H19ClN2O4S/c23-18-10-13-21(14-11-18)30(27,28)24-25(19-7-2-1-3-8-19)22(26)29-20-12-9-16-5-4-6-17(16)15-20/h1-3,7-15,24H,4-6H2
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n/an/a 790n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM314837
PNG
((R/S) 3-[3- ({Cyclopentyl[4-(5- methylpyridin-3-yl...)
Show SMILES Cc1cncc(c1)-c1ccc(cc1)C(C1CCCC1)C(=O)Nc1cccc(CCC(O)=O)c1C
Show InChI InChI=1S/C29H32N2O3/c1-19-16-25(18-30-17-19)22-10-12-24(13-11-22)28(23-6-3-4-7-23)29(34)31-26-9-5-8-21(20(26)2)14-15-27(32)33/h5,8-13,16-18,23,28H,3-4,6-7,14-15H2,1-2H3,(H,31,34)(H,32,33)
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n/an/a 818n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50453466
PNG
(CHEMBL4218509)
Show SMILES COc1ccc(C\C=C\CCCCc2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C21H26O3/c1-23-20-15-12-18(16-21(20)24-2)9-7-5-3-4-6-8-17-10-13-19(22)14-11-17/h5,7,10-16,22H,3-4,6,8-9H2,1-2H3/b7-5+
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n/an/a 1.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.046
BindingDB Entry DOI: 10.7270/Q23B62QH
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512724
PNG
(CHEMBL4456039)
Show SMILES C[C@H](CC(O)=O)c1cccc(NC(=O)[C@@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C |r|
Show InChI InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28+/m1/s1
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n/an/a 3.08E+3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50207323
PNG
(CHEMBL3897959)
Show SMILES Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(c3)C(F)(F)F)c3OCCOc3c12
Show InChI InChI=1S/C24H16ClF5N4O3/c1-34-19-17(32-23(34)33-18-15(25)3-2-4-16(18)27)10-14(20-21(19)37-6-5-36-20)22(35)31-13-8-11(24(28,29)30)7-12(26)9-13/h2-4,7-10H,5-6H2,1H3,(H,31,35)(H,32,33)
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Glenmark Pharmaceuticals Limited

Curated by ChEMBL


Assay Description
Inhibition of mouse mPGES-1 expressed in CHO cells assessed as reduction in conversion of PGH2 to PGE2 incubated for 10 mins followed by substrate ad...


Bioorg Med Chem Lett 26: 5977-5984 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.079
BindingDB Entry DOI: 10.7270/Q2XK8HJ8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50197516
PNG
(CHEMBL3961576)
Show SMILES COc1ccc(cc1)S(=O)(=O)NN(C(=O)Oc1ccccc1OC)c1ccccc1
Show InChI InChI=1S/C21H20N2O6S/c1-27-17-12-14-18(15-13-17)30(25,26)22-23(16-8-4-3-5-9-16)21(24)29-20-11-7-6-10-19(20)28-2/h3-15,22H,1-2H3
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Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50453468
PNG
(CHEMBL4205849)
Show SMILES COc1ccc(C\C=C\Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C18H20O2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16/h3-4,7-14H,5-6H2,1-2H3/b4-3+
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n/an/a 1.20E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.046
BindingDB Entry DOI: 10.7270/Q23B62QH
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50512725
PNG
(CHEMBL4537349)
Show SMILES C[C@@H](CC(O)=O)c1cccc(NC(=O)[C@@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C |r|
Show InChI InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28-/m0/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated f...


Bioorg Med Chem Lett 29: 2700-2705 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.007
BindingDB Entry DOI: 10.7270/Q2FX7DTB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50453467
PNG
(CHEMBL4210116)
Show SMILES COc1ccc(CCCCCCCc2ccccc2O)cc1OC
Show InChI InChI=1S/C21H28O3/c1-23-20-15-14-17(16-21(20)24-2)10-6-4-3-5-7-11-18-12-8-9-13-19(18)22/h8-9,12-16,22H,3-7,10-11H2,1-2H3
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UniChem
Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.046
BindingDB Entry DOI: 10.7270/Q23B62QH
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Mus musculus)
BDBM50453469
PNG
(CHEMBL4213574)
Show SMILES COc1ccc(CCCCCCCc2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C21H28O3/c1-23-20-15-12-18(16-21(20)24-2)9-7-5-3-4-6-8-17-10-13-19(22)14-11-17/h10-16,22H,3-9H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.046
BindingDB Entry DOI: 10.7270/Q23B62QH
More data for this
Ligand-Target Pair