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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'canciani' and Initial = 'l'   
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 E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355883
PNG
(CHEMBL1910022)
Show SMILES C[C@H](NC(=O)c1cccc2CCc3ccc(cc3Oc12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H20F3NO4/c1-14(15-5-9-18(10-6-15)24(31)32)29-23(30)20-4-2-3-17-8-7-16-11-12-19(25(26,27)28)13-21(16)33-22(17)20/h2-6,9-14H,7-8H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355879
PNG
(CHEMBL1910023)
Show SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)c1cccc2CCc3ccc(cc3Oc12)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO4/c27-26(28,29)19-11-6-15-4-5-16-2-1-3-20(22(16)34-21(15)14-19)23(31)30-25(12-13-25)18-9-7-17(8-10-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
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n/an/a 4n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355882
PNG
(CHEMBL591666)
Show SMILES C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355882
PNG
(CHEMBL591666)
Show SMILES C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity ...


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355883
PNG
(CHEMBL1910022)
Show SMILES C[C@H](NC(=O)c1cccc2CCc3ccc(cc3Oc12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H20F3NO4/c1-14(15-5-9-18(10-6-15)24(31)32)29-23(30)20-4-2-3-17-8-7-16-11-12-19(25(26,27)28)13-21(16)33-22(17)20/h2-6,9-14H,7-8H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity ...


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355881
PNG
(CHEMBL1910025)
Show SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)c1cccc2CCc3cc(ccc3Oc12)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO4/c27-26(28,29)19-10-11-21-17(14-19)5-4-15-2-1-3-20(22(15)34-21)23(31)30-25(12-13-25)18-8-6-16(7-9-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
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n/an/a 27n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355881
PNG
(CHEMBL1910025)
Show SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)c1cccc2CCc3cc(ccc3Oc12)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO4/c27-26(28,29)19-10-11-21-17(14-19)5-4-15-2-1-3-20(22(15)34-21)23(31)30-25(12-13-25)18-8-6-16(7-9-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
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n/an/a 34n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity ...


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355880
PNG
(CHEMBL1910024)
Show SMILES C[C@H](NC(=O)c1cccc2CCc3cc(ccc3Oc12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H20F3NO4/c1-14(15-5-8-17(9-6-15)24(31)32)29-23(30)20-4-2-3-16-7-10-18-13-19(25(26,27)28)11-12-21(18)33-22(16)20/h2-6,8-9,11-14H,7,10H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity ...


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355880
PNG
(CHEMBL1910024)
Show SMILES C[C@H](NC(=O)c1cccc2CCc3cc(ccc3Oc12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H20F3NO4/c1-14(15-5-8-17(9-6-15)24(31)32)29-23(30)20-4-2-3-16-7-10-18-13-19(25(26,27)28)11-12-21(18)33-22(16)20/h2-6,8-9,11-14H,7,10H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50355881
PNG
(CHEMBL1910025)
Show SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)c1cccc2CCc3cc(ccc3Oc12)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO4/c27-26(28,29)19-10-11-21-17(14-19)5-4-15-2-1-3-20(22(15)34-21)23(31)30-25(12-13-25)18-8-6-16(7-9-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50355880
PNG
(CHEMBL1910024)
Show SMILES C[C@H](NC(=O)c1cccc2CCc3cc(ccc3Oc12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H20F3NO4/c1-14(15-5-8-17(9-6-15)24(31)32)29-23(30)20-4-2-3-16-7-10-18-13-19(25(26,27)28)11-12-21(18)33-22(16)20/h2-6,8-9,11-14H,7,10H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50355879
PNG
(CHEMBL1910023)
Show SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)c1cccc2CCc3ccc(cc3Oc12)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO4/c27-26(28,29)19-11-6-15-4-5-16-2-1-3-20(22(16)34-21(15)14-19)23(31)30-25(12-13-25)18-9-7-17(8-10-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50355882
PNG
(CHEMBL591666)
Show SMILES C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50355879
PNG
(CHEMBL1910023)
Show SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)c1cccc2CCc3ccc(cc3Oc12)C(F)(F)F
Show InChI InChI=1S/C26H20F3NO4/c27-26(28,29)19-11-6-15-4-5-16-2-1-3-20(22(16)34-21(15)14-19)23(31)30-25(12-13-25)18-9-7-17(8-10-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity ...


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50355883
PNG
(CHEMBL1910022)
Show SMILES C[C@H](NC(=O)c1cccc2CCc3ccc(cc3Oc12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H20F3NO4/c1-14(15-5-9-18(10-6-15)24(31)32)29-23(30)20-4-2-3-17-8-7-16-11-12-19(25(26,27)28)13-21(16)33-22(17)20/h2-6,9-14H,7-8H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 6336-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.102
BindingDB Entry DOI: 10.7270/Q29Z95B1
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50491250
PNG
(CHEMBL2381071)
Show SMILES Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2nc(C)cc(C)n2)c(s1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H27N5OS/c1-15-11-16(2)27-23(26-15)25-13-19-12-24(9-10-24)14-29(19)22(30)20-21(31-17(3)28-20)18-7-5-4-6-8-18/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,25,26,27)/t19-/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay


Bioorg Med Chem Lett 23: 2653-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.093
BindingDB Entry DOI: 10.7270/Q2CC13MH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50491251
PNG
(CHEMBL2381076)
Show SMILES Cc1ccc(-c2ccccc2)c(n1)C(=O)N1CC2(CC2)C[C@H]1CNc1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F3N4O/c1-17-7-9-21(18-5-3-2-4-6-18)23(32-17)24(34)33-16-25(11-12-25)13-20(33)15-31-22-10-8-19(14-30-22)26(27,28)29/h2-10,14,20H,11-13,15-16H2,1H3,(H,30,31)/t20-/m0/s1
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n/an/a 6.40E+4n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay


Bioorg Med Chem Lett 23: 2653-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.093
BindingDB Entry DOI: 10.7270/Q2CC13MH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50491248
PNG
(CHEMBL2381100)
Show SMILES Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(cn2)C(F)(F)F)c(s1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H23F3N4OS/c1-15-30-20(21(33-15)16-5-3-2-4-6-16)22(32)31-14-23(9-10-23)11-18(31)13-29-19-8-7-17(12-28-19)24(25,26)27/h2-8,12,18H,9-11,13-14H2,1H3,(H,28,29)/t18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay


Bioorg Med Chem Lett 23: 2653-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.093
BindingDB Entry DOI: 10.7270/Q2CC13MH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50491249
PNG
(CHEMBL2381074)
Show SMILES Cc1ccc(-c2ncccn2)c(n1)C(=O)N1CC2(CC2)C[C@H]1CNc1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F3N6O/c1-15-3-5-18(21-28-9-2-10-29-21)20(32-15)22(34)33-14-23(7-8-23)11-17(33)13-31-19-6-4-16(12-30-19)24(25,26)27/h2-6,9-10,12,17H,7-8,11,13-14H2,1H3,(H,30,31)/t17-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Rottapharm Madaus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay


Bioorg Med Chem Lett 23: 2653-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.093
BindingDB Entry DOI: 10.7270/Q2CC13MH
More data for this
Ligand-Target Pair