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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'delgado' and Initial = 'p'   
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
PTGFR


(BOVINE)
BDBM50150906
PNG
((E)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(E)-3-hydrox...)
Show SMILES CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(O)COc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19?,21-,22-,23+,24-/m1/s1
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52n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150899
PNG
((E)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydrox...)
Show SMILES CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1
Show InChI InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1
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92n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50035622
PNG
((5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O |r|
Show InChI InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
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129n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150898
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(R)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h1,3,6-8,11-13,17,19-21,24-25H,2,4-5,9-10,14-15H2,(H,26,27)/b3-1-,12-11+/t17-,19+,20+,21-/m1/s1
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147n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150904
PNG
((Z)-8-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19+,20+,21-/m1/s1
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330n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150892
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h1,3,6-8,11-13,17,19-21,27-28H,2,4-5,9-10,14-15H2,(H,29,30)/b3-1-,12-11+/t17-,19+,20+,21-/m1/s1
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350n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150902
PNG
((Z)-8-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h2,4-7,9-10,13-14,17,19-21,23-24H,1,3,8,11-12,15-16H2,(H,25,26)/b7-2-,14-13+/t17-,19+,20+,21-/m1/s1
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640n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150896
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(S)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h1,3,6-8,11-13,17,19-21,24-25H,2,4-5,9-10,14-15H2,(H,26,27)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1
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820n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150900
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(R)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h2,4,6-8,11-13,17,19-21,24-25H,1,3,5,9-10,14-15H2,(H,26,27)/b4-2-,12-11+/t17-,19+,20+,21-/m1/s1
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890n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150891
PNG
((Z)-8-[(R)-4-Hydroxy-2-((1R,2S,4S)-3-hydroxy-4-phe...)
Show SMILES O[C@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h2,4-7,9-10,13-14,17,19-21,23-24H,1,3,8,11-12,15-16H2,(H,25,26)/b7-2-,14-13+/t17-,19-,20-,21+/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150894
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h2,4,6-8,11-13,17,19-21,27-28H,1,3,5,9-10,14-15H2,(H,29,30)/b4-2-,12-11+/t17-,19+,20+,21-/m1/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150897
PNG
((Z)-8-[(2R,3S,4R)-4-Hydroxy-2-((E)-(S)-3-hydroxy-4...)
Show SMILES O[C@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19-,20-,21+/m0/s1
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5.10E+3n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150903
PNG
((Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(S)-3-hydroxy-o...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C19H32O5/c1-2-3-6-9-15(20)12-13-18-16(17(21)14-24-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
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6.70E+3n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150901
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(S)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h2,4,6-8,11-13,17,19-21,24-25H,1,3,5,9-10,14-15H2,(H,26,27)/b4-2-,12-11+/t17-,19-,20-,21+/m0/s1
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7.30E+3n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150893
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(S)-3-hydroxy-4...)
Show SMILES O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h1,3,6-8,11-13,17,19-21,27-28H,2,4-5,9-10,14-15H2,(H,29,30)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1
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9.90E+3n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150895
PNG
((Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-o...)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C19H32O5/c1-2-3-6-9-15(20)12-13-18-16(17(21)14-24-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
PTGFR


(BOVINE)
BDBM50150905
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(S)-3-hydroxy-4...)
Show SMILES O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h2,4,6-8,11-13,17,19-21,27-28H,1,3,5,9-10,14-15H2,(H,29,30)/b4-2-,12-11+/t17-,19-,20-,21+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Prostanoid FP receptor of bovine corpus luteum


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079818
PNG
(1-[(2,3-Dihydro-benzofuran-2-yl)-(4-fluoro-phenyl)...)
Show SMILES Fc1ccc(cc1)C(C1Cc2ccccc2O1)n1cncn1
Show InChI InChI=1S/C17H14FN3O/c18-14-7-5-12(6-8-14)17(21-11-19-10-20-21)16-9-13-3-1-2-4-15(13)22-16/h1-8,10-11,16-17H,9H2
PDB
MMDB

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n/an/a 190n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079814
PNG
(1-[(4-Chloro-phenyl)-(2,3-dihydro-benzofuran-2-yl)...)
Show SMILES Clc1ccc(cc1)C(C1Cc2ccccc2O1)n1cncn1
Show InChI InChI=1S/C17H14ClN3O/c18-14-7-5-12(6-8-14)17(21-11-19-10-20-21)16-9-13-3-1-2-4-15(13)22-16/h1-8,10-11,16-17H,9H2
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n/an/a 200n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079820
PNG
(1-[(2,3-Dihydro-benzofuran-2-yl)-p-tolyl-methyl]-1...)
Show SMILES Cc1ccc(cc1)C(C1Cc2ccccc2O1)n1cncn1
Show InChI InChI=1S/C18H17N3O/c1-13-6-8-14(9-7-13)18(21-12-19-11-20-21)17-10-15-4-2-3-5-16(15)22-17/h2-9,11-12,17-18H,10H2,1H3
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n/an/a 590n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079816
PNG
(1-[(2,4-Dichloro-phenyl)-(2,3-dihydro-benzofuran-2...)
Show SMILES Clc1ccc(C(C2Cc3ccccc3O2)n2cncn2)c(Cl)c1
Show InChI InChI=1S/C17H13Cl2N3O/c18-12-5-6-13(14(19)8-12)17(22-10-20-9-21-22)16-7-11-3-1-2-4-15(11)23-16/h1-6,8-10,16-17H,7H2
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n/an/a 880n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079817
PNG
(1-[(2,3-Dihydro-benzofuran-2-yl)-(4-fluoro-phenyl)...)
Show SMILES Fc1ccc(cc1)C(C1Cc2ccccc2O1)n1cnnn1
Show InChI InChI=1S/C16H13FN4O/c17-13-7-5-11(6-8-13)16(21-10-18-19-20-21)15-9-12-3-1-2-4-14(12)22-15/h1-8,10,15-16H,9H2
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n/an/a 2.17E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079815
PNG
(1-[(4-Chloro-phenyl)-(2,3-dihydro-benzofuran-2-yl)...)
Show SMILES Clc1ccc(cc1)C(C1Cc2ccccc2O1)n1cnnn1
Show InChI InChI=1S/C16H13ClN4O/c17-13-7-5-11(6-8-13)16(21-10-18-19-20-21)15-9-12-3-1-2-4-14(12)22-15/h1-8,10,15-16H,9H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 1.85E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50079819
PNG
(1-[(2,4-Dichloro-phenyl)-(2,3-dihydro-benzofuran-2...)
Show SMILES Clc1ccc(C(C2Cc3ccccc3O2)n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C16H12Cl2N4O/c17-11-5-6-12(13(18)8-11)16(22-9-19-20-21-22)15-7-10-3-1-2-4-14(10)23-15/h1-6,8-9,15-16H,7H2
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n/an/a 5.20E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase, cytochrome P450 19A1


Bioorg Med Chem Lett 9: 2105-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SQ8ZK7
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150904
PNG
((Z)-8-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19+,20+,21-/m1/s1
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n/an/an/an/a 57n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150905
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(S)-3-hydroxy-4...)
Show SMILES O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h2,4,6-8,11-13,17,19-21,27-28H,1,3,5,9-10,14-15H2,(H,29,30)/b4-2-,12-11+/t17-,19-,20-,21+/m0/s1
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n/an/an/an/a 899n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150906
PNG
((E)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(E)-3-hydrox...)
Show SMILES CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(O)COc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19?,21-,22-,23+,24-/m1/s1
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n/an/an/an/a 2.70n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150896
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(S)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h1,3,6-8,11-13,17,19-21,24-25H,2,4-5,9-10,14-15H2,(H,26,27)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1
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n/an/an/an/a 249n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150897
PNG
((Z)-8-[(2R,3S,4R)-4-Hydroxy-2-((E)-(S)-3-hydroxy-4...)
Show SMILES O[C@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19-,20-,21+/m0/s1
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n/an/an/an/a 252n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150900
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(R)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h2,4,6-8,11-13,17,19-21,24-25H,1,3,5,9-10,14-15H2,(H,26,27)/b4-2-,12-11+/t17-,19+,20+,21-/m1/s1
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n/an/an/an/a 58n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150894
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h2,4,6-8,11-13,17,19-21,27-28H,1,3,5,9-10,14-15H2,(H,29,30)/b4-2-,12-11+/t17-,19+,20+,21-/m1/s1
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n/an/an/an/a 187n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150902
PNG
((Z)-8-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h2,4-7,9-10,13-14,17,19-21,23-24H,1,3,8,11-12,15-16H2,(H,25,26)/b7-2-,14-13+/t17-,19+,20+,21-/m1/s1
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n/an/an/an/a 293n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150901
PNG
((Z)-8-{(2R,3S,4R)-2-[(E)-(S)-4-(3-Chloro-phenoxy)-...)
Show SMILES O[C@H](COc1cccc(Cl)c1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h2,4,6-8,11-13,17,19-21,24-25H,1,3,5,9-10,14-15H2,(H,26,27)/b4-2-,12-11+/t17-,19-,20-,21+/m0/s1
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n/an/an/an/a 194n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150903
PNG
((Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(S)-3-hydroxy-o...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C19H32O5/c1-2-3-6-9-15(20)12-13-18-16(17(21)14-24-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
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n/an/an/an/a 2.38E+3n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150899
PNG
((E)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydrox...)
Show SMILES CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1
Show InChI InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1
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n/an/an/an/a 34.4n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150895
PNG
((Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-o...)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C19H32O5/c1-2-3-6-9-15(20)12-13-18-16(17(21)14-24-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50035622
PNG
((5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O |r|
Show InChI InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
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n/an/an/an/a 24.5n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150891
PNG
((Z)-8-[(R)-4-Hydroxy-2-((1R,2S,4S)-3-hydroxy-4-phe...)
Show SMILES O[C@H](COc1ccccc1)\C=C\[C@H]1OC[C@H](O)[C@@H]1C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h2,4-7,9-10,13-14,17,19-21,23-24H,1,3,8,11-12,15-16H2,(H,25,26)/b7-2-,14-13+/t17-,19-,20-,21+/m0/s1
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n/an/an/an/a 573n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150892
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(R)-3-hydroxy-4...)
Show SMILES O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h1,3,6-8,11-13,17,19-21,27-28H,2,4-5,9-10,14-15H2,(H,29,30)/b3-1-,12-11+/t17-,19+,20+,21-/m1/s1
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n/an/an/an/a 67n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50150893
PNG
((Z)-8-{(2R,3S,4R)-4-Hydroxy-2-[(E)-(S)-3-hydroxy-4...)
Show SMILES O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1OC[C@H](O)[C@@H]1CCC\C=C/CCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h1,3,6-8,11-13,17,19-21,27-28H,2,4-5,9-10,14-15H2,(H,29,30)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1
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n/an/an/an/a 781n/an/an/an/a



Alcon Research, Ltd

Curated by ChEMBL


Assay Description
Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells


Bioorg Med Chem Lett 14: 4525-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.037
BindingDB Entry DOI: 10.7270/Q2513ZZS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11938
PNG
(2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE...)
Show SMILES COc1cccc(c1)N1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:10|
Show InChI InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
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n/an/an/a 0.130n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11937
PNG
((4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo...)
Show SMILES CN[C@@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1
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n/an/an/a 1.70n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11936
PNG
((4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo...)
Show SMILES CN[C@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
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n/an/an/a 0.100n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11935
PNG
(2-(3-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1,7,2-thien...)
Show SMILES COc1cccc(c1)N1CCc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
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n/an/an/a 0.100n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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n/an/an/a 0.130n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11934
PNG
((4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-2...)
Show SMILES CCN[C@H]1CN(CCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1
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n/an/an/a 0.320n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11933
PNG
(3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIEN...)
Show SMILES COc1ccc(cc1)N1CC(O)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)
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n/an/an/a 0.160n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11932
PNG
(3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO...)
Show SMILES NS(=O)(=O)c1cc2C(O)CN(Cc3cccs3)S(=O)(=O)c2s1
Show InChI InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)
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n/an/an/a 0.200n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11931
PNG
(2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonami...)
Show SMILES NS(=O)(=O)c1ccc(s1)S(=O)(=O)NCc1cccs1
Show InChI InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
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n/an/an/a 0.830n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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