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Compile Data Set for Download or QSAR

Found 825 hits with Last Name = 'hendricks' and Initial = 'rt'   
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))
BDBM50156552
PNG
(4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)p...)
Show SMILES COCc1cccc(C[C@H](O)\C=C\[C@H]2CCC(=O)N2CCc2ccc(cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C25H29NO5/c1-31-17-20-4-2-3-19(15-20)16-23(27)11-9-22-10-12-24(28)26(22)14-13-18-5-7-21(8-6-18)25(29)30/h2-9,11,15,22-23,27H,10,12-14,16-17H2,1H3,(H,29,30)/b11-9+/t22-,23+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156551
PNG
(4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)p...)
Show SMILES Cc1cc(Cl)ccc1-c1cccc(c1)[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H30ClNO4/c1-19-17-24(30)9-12-26(19)22-3-2-4-23(18-22)27(32)13-10-25-11-14-28(33)31(25)16-15-20-5-7-21(8-6-20)29(34)35/h2-9,12,17-18,25,27,32H,10-11,13-16H2,1H3,(H,34,35)/t25-,27+/m0/s1
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0.940n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156553
PNG
(4-(2-((R)-2-((S,E)-5-cyclobutyl-3-hydroxypent-1-en...)
Show SMILES O[C@@H](CCC1CCC1)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156547
PNG
(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
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2.90n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156554
PNG
(4-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCSCCCC(O)=O |r|
Show InChI InChI=1S/C18H31NO4S/c1-2-3-4-6-16(20)10-8-15-9-11-17(21)19(15)12-14-24-13-5-7-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50142481
PNG
(7-[(R)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrr...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156548
PNG
(5-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(s1)C(O)=O |r|
Show InChI InChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156555
PNG
(2-(4-((R)-2-((S,E)-3-hydroxy-4-(3-(trifluoromethyl...)
Show SMILES O[C@@H](Cc1cccc(c1)C(F)(F)F)\C=C\[C@H]1CCC(=O)N1CCCCOCC(O)=O |r|
Show InChI InChI=1S/C21H26F3NO5/c22-21(23,24)16-5-3-4-15(12-16)13-18(26)8-6-17-7-9-19(27)25(17)10-1-2-11-30-14-20(28)29/h3-6,8,12,17-18,26H,1-2,7,9-11,13-14H2,(H,28,29)/b8-6+/t17-,18+/m0/s1
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7n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156549
PNG
(4-(2-((S)-2-((S)-3-hydroxyoctyl)-5-oxopyrrolidin-1...)
Show SMILES CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C21H31NO4/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/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1
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17n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156546
PNG
(4-(2-((S)-2-((S)-5-cyclobutyl-3-hydroxypentyl)-5-o...)
Show SMILES O[C@@H](CCC1CCC1)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H31NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-8,16,19-20,24H,1-3,6,9-15H2,(H,26,27)/t19-,20-/m0/s1
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18n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156549
PNG
(4-(2-((S)-2-((S)-3-hydroxyoctyl)-5-oxopyrrolidin-1...)
Show SMILES CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C21H31NO4/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/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1
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35n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156553
PNG
(4-(2-((R)-2-((S,E)-5-cyclobutyl-3-hydroxypent-1-en...)
Show SMILES O[C@@H](CCC1CCC1)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1
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75n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156547
PNG
(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
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130n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156546
PNG
(4-(2-((S)-2-((S)-5-cyclobutyl-3-hydroxypentyl)-5-o...)
Show SMILES O[C@@H](CCC1CCC1)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H31NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-8,16,19-20,24H,1-3,6,9-15H2,(H,26,27)/t19-,20-/m0/s1
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220n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156556
PNG
(2-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCSCC(O)=O |r|
Show InChI InChI=1S/C16H27NO4S/c1-2-3-4-5-14(18)8-6-13-7-9-15(19)17(13)10-11-22-12-16(20)21/h6,8,13-14,18H,2-5,7,9-12H2,1H3,(H,20,21)/b8-6+/t13-,14-/m0/s1
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530n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156550
PNG
(3-(3-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCCc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C22H31NO4/c1-2-3-4-10-20(24)13-11-19-12-14-21(25)23(19)15-6-8-17-7-5-9-18(16-17)22(26)27/h5,7,9,11,13,16,19-20,24H,2-4,6,8,10,12,14-15H2,1H3,(H,26,27)/b13-11+/t19-,20-/m0/s1
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900n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156554
PNG
(4-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCSCCCC(O)=O |r|
Show InChI InChI=1S/C18H31NO4S/c1-2-3-4-6-16(20)10-8-15-9-11-17(21)19(15)12-14-24-13-5-7-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156552
PNG
(4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)p...)
Show SMILES COCc1cccc(C[C@H](O)\C=C\[C@H]2CCC(=O)N2CCc2ccc(cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C25H29NO5/c1-31-17-20-4-2-3-19(15-20)16-23(27)11-9-22-10-12-24(28)26(22)14-13-18-5-7-21(8-6-18)25(29)30/h2-9,11,15,22-23,27H,10,12-14,16-17H2,1H3,(H,29,30)/b11-9+/t22-,23+/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156548
PNG
(5-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(s1)C(O)=O |r|
Show InChI InChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156554
PNG
(4-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCSCCCC(O)=O |r|
Show InChI InChI=1S/C18H31NO4S/c1-2-3-4-6-16(20)10-8-15-9-11-17(21)19(15)12-14-24-13-5-7-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
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4.70E+3n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50156551
PNG
(4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)p...)
Show SMILES Cc1cc(Cl)ccc1-c1cccc(c1)[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H30ClNO4/c1-19-17-24(30)9-12-26(19)22-3-2-4-23(18-22)27(32)13-10-25-11-14-28(33)31(25)16-15-20-5-7-21(8-6-20)29(34)35/h2-9,12,17-18,25,27,32H,10-11,13-16H2,1H3,(H,34,35)/t25-,27+/m0/s1
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5.10E+3n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP2 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156547
PNG
(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
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1.10E+4n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype


(Homo sapiens (Human))
BDBM50156551
PNG
(4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)p...)
Show SMILES Cc1cc(Cl)ccc1-c1cccc(c1)[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H30ClNO4/c1-19-17-24(30)9-12-26(19)22-3-2-4-23(18-22)27(32)13-10-25-11-14-28(33)31(25)16-15-20-5-7-21(8-6-20)29(34)35/h2-9,12,17-18,25,27,32H,10-11,13-16H2,1H3,(H,34,35)/t25-,27+/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP1 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156551
PNG
(4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)p...)
Show SMILES Cc1cc(Cl)ccc1-c1cccc(c1)[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H30ClNO4/c1-19-17-24(30)9-12-26(19)22-3-2-4-23(18-22)27(32)13-10-25-11-14-28(33)31(25)16-15-20-5-7-21(8-6-20)29(34)35/h2-9,12,17-18,25,27,32H,10-11,13-16H2,1H3,(H,34,35)/t25-,27+/m0/s1
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5.40E+4n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156546
PNG
(4-(2-((S)-2-((S)-5-cyclobutyl-3-hydroxypentyl)-5-o...)
Show SMILES O[C@@H](CCC1CCC1)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H31NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-8,16,19-20,24H,1-3,6,9-15H2,(H,26,27)/t19-,20-/m0/s1
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7.70E+4n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156553
PNG
(4-(2-((R)-2-((S,E)-5-cyclobutyl-3-hydroxypent-1-en...)
Show SMILES O[C@@H](CCC1CCC1)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1
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7.90E+4n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156549
PNG
(4-(2-((S)-2-((S)-3-hydroxyoctyl)-5-oxopyrrolidin-1...)
Show SMILES CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C21H31NO4/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/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1
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9.03E+4n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156548
PNG
(5-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(s1)C(O)=O |r|
Show InChI InChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50156552
PNG
(4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)p...)
Show SMILES COCc1cccc(C[C@H](O)\C=C\[C@H]2CCC(=O)N2CCc2ccc(cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C25H29NO5/c1-31-17-20-4-2-3-19(15-20)16-23(27)11-9-22-10-12-24(28)26(22)14-13-18-5-7-21(8-6-18)25(29)30/h2-9,11,15,22-23,27H,10,12-14,16-17H2,1H3,(H,29,30)/b11-9+/t22-,23+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP3 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype


(Homo sapiens (Human))
BDBM50156547
PNG
(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
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>1.00E+5n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP1 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552303
PNG
(US11312727, Compound 123A)
Show SMILES Oc1c2C(=O)N3CN([C@H](c4ccccc4C4CC4)c4cccc(Cl)c4OC\C=C\C3)n2ccc1=O |r,t:30|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552356
PNG
((17a*R,*E)-24,25-difluoro-12-hydroxy-2,6,9,17a-tet...)
Show SMILES Oc1c2C(=O)N3CN([C@@H]4c5ccccc5SCc5c(F)c(F)cc(OC\C=C/C3)c45)n2ccc1=O |r,c:27|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552337
PNG
(US11312727, Compound 136A)
Show SMILES Oc1c2C(=O)N3CN([C@H](c4ccccc4C4CC4)c4ccc(F)c(F)c4OC\C=C/C3)n2ccc1=O |r,c:31|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))
BDBM50300504
PNG
(CHEMBL574455 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C)S(N)(=O)=O |r,w:14.16|
Show InChI InChI=1S/C24H27FN4O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-14-8-10-16(25)11-9-14)19-17-7-5-6-15(13-28(4)37(26,34)35)21(17)36(32,33)27-19/h5-11,22,27H,12-13H2,1-4H3,(H2,26,34,35)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552377
PNG
(US11312727, Compound 152BA)
Show SMILES Oc1c2C(=O)N3CN([C@H](c4ccccc4)c4ccc(F)c(F)c4OC\C=C\[C@@H]3C3CC3)n2ccc1=O |r,t:27|
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552440
PNG
(US11312727, Compound 175A)
Show SMILES Oc1c2C(=O)N3CN([C@H](c4ccccc4CF)c4ccc(F)c(F)c4OC\C=C/C3)n2ccc1=O |r,c:29|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552278
PNG
((17a′*R,*E)-24′,25′-difluoro-12&...)
Show SMILES Oc1c2C(=O)N3CN([C@@H]4c5ccccc5SCc5c(F)c(F)cc(OC\C=C\C33CC3)c45)n2ccc1=O |r,t:27|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552406
PNG
((9*R,17a*R,*E)-24,25-difluoro-12-hydroxy-9-methyl-...)
Show SMILES C[C@H]1\C=C/COc2cc(F)c(F)c3CSc4ccccc4C(N4CN1C(=O)c1c(O)c(=O)ccn41)c23 |r,c:2|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552297
PNG
((18*R,*Z)-4-fluoro-12-hydroxy-18-(2-(methylthio)ph...)
Show SMILES CSc1ccccc1[C@H]1N2CN(C\C=C/COc3c(F)cccc13)C(=O)c1c(O)c(=O)ccn21 |r,c:14|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))
BDBM50301911
PNG
(CHEMBL583269 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1Cl |r,t:21|
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)21-20(30)18(23(31)29(21)12-13-5-7-14(26)8-6-13)19-22(25)37(34,35)17-11-15(28-36(4,32)33)9-10-16(17)27-19/h5-11,18,21-22,28H,12H2,1-4H3/t18?,21-,22?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552314
PNG
((13*S,21a*R,Z)-13-ethyl-24,25-difluoro-16-hydroxy-...)
Show SMILES CC[C@@H]1\C=C/COc2cc(F)c(F)c3CSc4ccccc4[C@@H](N4CN1C(=O)c1c(O)c(=O)ccn41)c23 |r,c:3|
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552388
PNG
(US11312727, Compound 155A)
Show SMILES Cc1ccccc1[C@H]1N2CN(C\C=C/COc3c(F)c(F)ccc13)C(=O)c1c(O)c(=O)ccn21 |r,c:13|
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n/an/a 2.80n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552255
PNG
(US11312727, Compound 100AA)
Show SMILES C[C@H]1C\C=C\COc2c(F)cccc2[C@H](N2CN1C(=O)c1c(O)c(=O)ccn21)c1ccccc1 |r,t:3|
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TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))
BDBM50300497
PNG
(CHEMBL578433 | N-({3-[(5S)-5-tert-butyl-1-(4-fluor...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O |r,w:16.17|
Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26-27H,12-13H2,1-4H3/t22-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Homo sapiens (Human))
BDBM50284330
PNG
(2-{3-[2-Benzo[b]thiophen-2-yl-3-(2,5-dioxo-2,5-dih...)
Show SMILES NC(=N)SCCCn1c(-c2cc3ccccc3s2)c(C2=CC(=O)NC2=O)c2ccccc12 |t:21|
Show InChI InChI=1S/C24H20N4O2S2/c25-24(26)31-11-5-10-28-17-8-3-2-7-15(17)21(16-13-20(29)27-23(16)30)22(28)19-12-14-6-1-4-9-18(14)32-19/h1-4,6-9,12-13H,5,10-11H2,(H3,25,26)(H,27,29,30)
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C beta


Bioorg Med Chem Lett 5: 67-72 (1995)


Article DOI: 10.1016/0960-894X(94)00460-W
BindingDB Entry DOI: 10.7270/Q2ZG6S72
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552147
PNG
(US11312727, Compound 46B)
Show SMILES Oc1c2C(=O)N3CN([C@@H]4c5ccccc5SCc5cccc(OC\C=C/C3)c45)n2ccc1=O |r,c:25|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552336
PNG
(US11312727, Compound 108D)
Show SMILES Oc1c2C(=O)N3CN([C@@H]4c5ccccc5SCc5c(F)c(F)cc(OC\C=C/C33CC3)c45)n2ccc1=O |r,c:27|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552344
PNG
(US11312727, Compound 138D)
Show SMILES C[C@H]1\C=C\COc2cccc3CSc4ccccc4[C@@H](N4CN1C(=O)c1c(O)c(=O)ccn41)c23 |r,t:2|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Polymerase basic protein 2


(Influenza A virus (strain A/WS/1933 H1N1))
BDBM552412
PNG
(US11312727, Compound 165A)
Show SMILES Oc1c2C(=O)N3CN([C@H](c4ccccc4C(F)F)c4ccc(F)c(F)c4OC\C=C/C3)n2ccc1=O |r,c:30|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
EN PA FRET inhibition assay was performed using a 19 nucleotide synthetic oligoribonucleotide substrate: 5′-FAM-AUUUUGUUUUUAAUAUUUC-BHQ-3′...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P272BG
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))
BDBM50301902
PNG
(CHEMBL571825 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F |r,t:13|
Show InChI InChI=1S/C25H28FN3O6S2/c1-14-10-15(6-8-17(14)26)12-29-23(25(2,3)4)22(30)21(24(29)31)19-13-37(34,35)20-11-16(28-36(5,32)33)7-9-18(20)27-19/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
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