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Compile Data Set for Download or QSAR

Found 538 hits with Last Name = 'boyd' and Initial = 'mj'   
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))
BDBM50334136
PNG
((S)-4-(1-(1-(biphenyl-4-ylmethyl)indoline-7-carbox...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)-c3ccccc3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C31H28N2O3/c1-21(23-14-16-27(17-15-23)31(35)36)32-30(34)28-9-5-8-26-18-19-33(29(26)28)20-22-10-12-25(13-11-22)24-6-3-2-4-7-24/h2-17,21H,18-20H2,1H3,(H,32,34)(H,35,36)/t21-/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334129
PNG
((S)-4-(1-(1-(3,5-dibromobenzyl)indoline-7-carboxam...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3cc(Br)cc(Br)c3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H22Br2N2O3/c1-15(17-5-7-19(8-6-17)25(31)32)28-24(30)22-4-2-3-18-9-10-29(23(18)22)14-16-11-20(26)13-21(27)12-16/h2-8,11-13,15H,9-10,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334130
PNG
((S)-4-(1-(1-(3,4-dichlorobenzyl)indoline-7-carboxa...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)c(Cl)c3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H22Cl2N2O3/c1-15(17-6-8-19(9-7-17)25(31)32)28-24(30)20-4-2-3-18-11-12-29(23(18)20)14-16-5-10-21(26)22(27)13-16/h2-10,13,15H,11-12,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334133
PNG
((S)-4-(1-(1-(4-(trifluoromethyl)benzyl)indoline-7-...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C(F)(F)F)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334149
PNG
((S)-4-(1-(5-fluoro-1-(4-(trifluoromethyl)benzyl)in...)
Show SMILES C[C@H](NC(=O)c1cc(F)cc2CCN(Cc3ccc(cc3)C(F)(F)F)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H22F4N2O3/c1-15(17-4-6-18(7-5-17)25(34)35)31-24(33)22-13-21(27)12-19-10-11-32(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-9,12-13,15H,10-11,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334147
PNG
((S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)in...)
Show SMILES C[C@H](NC(=O)c1cc(Cl)cc2CCN(Cc3ccc(cc3)C(F)(F)F)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H22ClF3N2O3/c1-15(17-4-6-18(7-5-17)25(34)35)31-24(33)22-13-21(27)12-19-10-11-32(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-9,12-13,15H,10-11,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334128
PNG
((S)-4-(1-(1-(3-(trifluoromethyl)benzyl)indoline-7-...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3cccc(c3)C(F)(F)F)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23F3N2O3/c1-16(18-8-10-20(11-9-18)25(33)34)30-24(32)22-7-3-5-19-12-13-31(23(19)22)15-17-4-2-6-21(14-17)26(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334127
PNG
((S)-4-(1-(1-(3-chlorobenzyl)indoline-7-carboxamido...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3cccc(Cl)c3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-11,14,16H,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334131
PNG
((S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)cc3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-16(18-7-9-20(10-8-18)25(30)31)27-24(29)22-4-2-3-19-13-14-28(23(19)22)15-17-5-11-21(26)12-6-17/h2-12,16H,13-15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334148
PNG
((S)-4-(1-(5-(trifluoromethyl)-1-(4-(trifluoromethy...)
Show SMILES C[C@H](NC(=O)c1cc(cc2CCN(Cc3ccc(cc3)C(F)(F)F)c12)C(F)(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C27H22F6N2O3/c1-15(17-4-6-18(7-5-17)25(37)38)34-24(36)22-13-21(27(31,32)33)12-19-10-11-35(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-9,12-13,15H,10-11,14H2,1H3,(H,34,36)(H,37,38)/t15-/m0/s1
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0.660n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334142
PNG
((S)-4-(1-(1-(4-methylbenzyl)indoline-7-carboxamido...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(C)cc3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H26N2O3/c1-17-6-8-19(9-7-17)16-28-15-14-21-4-3-5-23(24(21)28)25(29)27-18(2)20-10-12-22(13-11-20)26(30)31/h3-13,18H,14-16H2,1-2H3,(H,27,29)(H,30,31)/t18-/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334146
PNG
((S)-N-(1-(4-(2H-tetrazol-5-yl)phenyl)ethyl)-1-(4-(...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C(F)(F)F)c12)c1ccc(cc1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C26H23F3N6O/c1-16(18-7-9-20(10-8-18)24-31-33-34-32-24)30-25(36)22-4-2-3-19-13-14-35(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,36)(H,31,32,33,34)/t16-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334134
PNG
((S)-4-(1-(1-(4-(trifluoromethoxy)benzyl)indoline-7...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(OC(F)(F)F)cc3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23F3N2O4/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)35-26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334132
PNG
((S)-4-(1-(1-(4-fluorobenzyl)indoline-7-carboxamido...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(F)cc3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23FN2O3/c1-16(18-7-9-20(10-8-18)25(30)31)27-24(29)22-4-2-3-19-13-14-28(23(19)22)15-17-5-11-21(26)12-6-17/h2-12,16H,13-15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334138
PNG
((S)-4-(1-(1-(2-bromo-4-chlorobenzyl)indoline-7-car...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)cc3Br)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H22BrClN2O3/c1-15(16-5-7-18(8-6-16)25(31)32)28-24(30)21-4-2-3-17-11-12-29(23(17)21)14-19-9-10-20(27)13-22(19)26/h2-10,13,15H,11-12,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50319847
PNG
((S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxami...)
Show SMILES C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H21ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-14,16H,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334135
PNG
((S)-4-(1-(1-(4-cyanobenzyl)indoline-7-carboxamido)...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C#N)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23N3O3/c1-17(20-9-11-22(12-10-20)26(31)32)28-25(30)23-4-2-3-21-13-14-29(24(21)23)16-19-7-5-18(15-27)6-8-19/h2-12,17H,13-14,16H2,1H3,(H,28,30)(H,31,32)/t17-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334143
PNG
((S)-4-(1-(1-(2-bromo-4-(trifluoromethyl)benzyl)ind...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3Br)C(F)(F)F)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H22BrF3N2O3/c1-15(16-5-7-18(8-6-16)25(34)35)31-24(33)21-4-2-3-17-11-12-32(23(17)21)14-19-9-10-20(13-22(19)27)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334145
PNG
((S)-4-(1-(1-(3-cyanobenzyl)indoline-7-carboxamido)...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3cccc(c3)C#N)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23N3O3/c1-17(20-8-10-22(11-9-20)26(31)32)28-25(30)23-7-3-6-21-12-13-29(24(21)23)16-19-5-2-4-18(14-19)15-27/h2-11,14,17H,12-13,16H2,1H3,(H,28,30)(H,31,32)/t17-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334141
PNG
((S)-4-(1-(1-(4-tert-butylbenzyl)indoline-7-carboxa...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C(C)(C)C)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H32N2O3/c1-19(21-10-12-23(13-11-21)28(33)34)30-27(32)25-7-5-6-22-16-17-31(26(22)25)18-20-8-14-24(15-9-20)29(2,3)4/h5-15,19H,16-18H2,1-4H3,(H,30,32)(H,33,34)/t19-/m0/s1
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14n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067514
PNG
(CHEMBL3401978)
Show SMILES Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4Cn4oc(=O)[nH]c4=O)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.05,3.73,;2.38,2.95,;2.5,1.43,;4,1.09,;4.49,-.04,;4.79,2.42,;3.77,3.57,;4.03,4.78,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
Show InChI InChI=1/C22H21F2N7O3/c23-12-5-13-14(7-26-18(13)25-6-12)19-27-8-16(24)20(29-19)28-17-11-3-1-10(2-4-11)15(17)9-31-21(32)30-22(33)34-31/h5-8,10-11,15,17H,1-4,9H2,(H,25,26)(H,27,28,29)(H,30,32,33)/t10?,11?,15-,17-/s2
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23n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334144
PNG
((S)-4-(1-(1-(3-carbamoylbenzyl)indoline-7-carboxam...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3cccc(c3)C(N)=O)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H25N3O4/c1-16(18-8-10-20(11-9-18)26(32)33)28-25(31)22-7-3-5-19-12-13-29(23(19)22)15-17-4-2-6-21(14-17)24(27)30/h2-11,14,16H,12-13,15H2,1H3,(H2,27,30)(H,28,31)(H,32,33)/t16-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334139
PNG
((S)-4-(1-(1-(4-carbamoylbenzyl)indoline-7-carboxam...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C(N)=O)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H25N3O4/c1-16(18-9-11-21(12-10-18)26(32)33)28-25(31)22-4-2-3-19-13-14-29(23(19)22)15-17-5-7-20(8-6-17)24(27)30/h2-12,16H,13-15H2,1H3,(H2,27,30)(H,28,31)(H,32,33)/t16-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334137
PNG
((S)-4-(1-(1-(4-carboxybenzyl)indoline-7-carboxamid...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C(O)=O)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O5/c1-16(18-9-11-21(12-10-18)26(32)33)27-24(29)22-4-2-3-19-13-14-28(23(19)22)15-17-5-7-20(8-6-17)25(30)31/h2-12,16H,13-15H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t16-/m0/s1
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54n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067515
PNG
(CHEMBL3401979)
Show SMILES Oc1cc(no1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.16,wD:6.6,(4.75,4.05,;3.53,4.21,;2.47,3.09,;1.1,3.76,;1.27,5.28,;2.79,5.56,;-.29,2.98,;-1.7,3.76,;-3.04,2.98,;-3.04,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.03,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.84,-3.94,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.13,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C22H20F2N6O2/c23-12-5-13-14(8-26-20(13)25-7-12)21-27-9-15(24)22(29-21)28-19-11-3-1-10(2-4-11)18(19)16-6-17(31)32-30-16/h5-11,18-19,31H,1-4H2,(H,25,26)(H,27,28,29)/t10?,11?,18-,19+/s2
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60n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067537
PNG
(CHEMBL3401987)
Show SMILES [H][C@]1(C(C)O)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:11.13,1.0,TLB:2:1:7.6:9.10,THB:12:11:7.6:9.10,(-.64,1.54,;.13,.87,;1.58,1.51,;1.76,2.72,;2.54,.74,;1.38,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.67,-3.13,;-6.25,-1.7,;-5.29,-.49,;-5.75,.65,;-3.58,-4.78,;-4.4,-6.03,;-3.42,-7.22,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.27,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O/c1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19/h6-12,17-18,29H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,12?,17-,18-/s2
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66n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50334140
PNG
((S)-4-(1-(1-(pyridin-3-ylmethyl)indoline-7-carboxa...)
Show SMILES C[C@H](NC(=O)c1cccc2CCN(Cc3cccnc3)c12)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C24H23N3O3/c1-16(18-7-9-20(10-8-18)24(29)30)26-23(28)21-6-2-5-19-11-13-27(22(19)21)15-17-4-3-12-25-14-17/h2-10,12,14,16H,11,13,15H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
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76n/an/an/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 21: 484-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.106
BindingDB Entry DOI: 10.7270/Q2BZ6695
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067540
PNG
(CHEMBL3401990)
Show SMILES CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(1.06,4.97,;1.05,3.73,;1.93,3.21,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;2.34,1.32,;2.39,2.86,;3.74,3.59,;5.05,2.78,;5.01,1.24,;3.65,.51,;3.61,-.72,;3.79,5.12,;5.05,5.94,;4.63,7.43,;3.1,7.48,;2.12,8.67,;.58,8.39,;.06,6.95,;-1.15,6.73,;1.06,5.75,;2.58,6.04,)|
Show InChI InChI=1/C20H21F2N5O2S/c1-30(28,29)17-11-4-2-10(3-5-11)16(17)26-20-15(22)9-25-19(27-20)14-8-24-18-13(14)6-12(21)7-23-18/h6-11,16-17H,2-5H2,1H3,(H,23,24)(H,25,26,27)/t10?,11?,16-,17-/s2
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77n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES [H][C@]1(C(O)CO)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:12.14,1.0,TLB:2:1:8.7:10.11,THB:13:12:8.7:10.11,(-.64,1.55,;.13,.87,;1.58,1.51,;2.6,.82,;1.69,3.04,;2.79,3.59,;1.39,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.68,-3.13,;-6.25,-1.7,;-5.3,-.49,;-5.76,.65,;-3.58,-4.78,;-4.4,-6.04,;-3.43,-7.23,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.28,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/s2
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78n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067531
PNG
(CHEMBL3401983)
Show SMILES NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(1.06,4.97,;1.05,3.73,;1.93,3.21,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;2.34,1.32,;2.39,2.86,;3.74,3.59,;5.05,2.78,;5.01,1.24,;3.65,.51,;3.61,-.72,;3.79,5.12,;5.05,5.94,;4.63,7.43,;3.1,7.48,;2.12,8.67,;.58,8.39,;.06,6.95,;-1.15,6.73,;1.06,5.75,;2.58,6.04,)|
Show InChI InChI=1/C19H20F2N6O2S/c20-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(21)19(27-18)26-15-9-1-3-10(4-2-9)16(15)30(22,28)29/h5-10,15-16H,1-4H2,(H,23,24)(H2,22,28,29)(H,25,26,27)/t9?,10?,15-,16-/s2
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85n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50067537
PNG
(CHEMBL3401987)
Show SMILES [H][C@]1(C(C)O)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:11.13,1.0,TLB:2:1:7.6:9.10,THB:12:11:7.6:9.10,(-.64,1.54,;.13,.87,;1.58,1.51,;1.76,2.72,;2.54,.74,;1.38,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.67,-3.13,;-6.25,-1.7,;-5.29,-.49,;-5.75,.65,;-3.58,-4.78,;-4.4,-6.03,;-3.42,-7.22,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.27,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O/c1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19/h6-12,17-18,29H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,12?,17-,18-/s2
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150n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES [H][C@]1(C(O)CO)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:12.14,1.0,TLB:2:1:8.7:10.11,THB:13:12:8.7:10.11,(-.64,1.55,;.13,.87,;1.58,1.51,;2.6,.82,;1.69,3.04,;2.79,3.59,;1.39,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.68,-3.13,;-6.25,-1.7,;-5.3,-.49,;-5.76,.65,;-3.58,-4.78,;-4.4,-6.04,;-3.43,-7.23,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.28,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/s2
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160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50067514
PNG
(CHEMBL3401978)
Show SMILES Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4Cn4oc(=O)[nH]c4=O)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.05,3.73,;2.38,2.95,;2.5,1.43,;4,1.09,;4.49,-.04,;4.79,2.42,;3.77,3.57,;4.03,4.78,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
Show InChI InChI=1/C22H21F2N7O3/c23-12-5-13-14(7-26-18(13)25-6-12)19-27-8-16(24)20(29-19)28-17-11-3-1-10(2-4-11)15(17)9-31-21(32)30-22(33)34-31/h5-8,10-11,15,17H,1-4,9H2,(H,25,26)(H,27,28,29)(H,30,32,33)/t10?,11?,15-,17-/s2
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180n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067515
PNG
(CHEMBL3401979)
Show SMILES Oc1cc(no1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.16,wD:6.6,(4.75,4.05,;3.53,4.21,;2.47,3.09,;1.1,3.76,;1.27,5.28,;2.79,5.56,;-.29,2.98,;-1.7,3.76,;-3.04,2.98,;-3.04,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.03,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.84,-3.94,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.13,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C22H20F2N6O2/c23-12-5-13-14(8-26-20(13)25-7-12)21-27-9-15(24)22(29-21)28-19-11-3-1-10(2-4-11)18(19)16-6-17(31)32-30-16/h5-11,18-19,31H,1-4H2,(H,25,26)(H,27,28,29)/t10?,11?,18-,19+/s2
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200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50067514
PNG
(CHEMBL3401978)
Show SMILES Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4Cn4oc(=O)[nH]c4=O)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.05,3.73,;2.38,2.95,;2.5,1.43,;4,1.09,;4.49,-.04,;4.79,2.42,;3.77,3.57,;4.03,4.78,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
Show InChI InChI=1/C22H21F2N7O3/c23-12-5-13-14(7-26-18(13)25-6-12)19-27-8-16(24)20(29-19)28-17-11-3-1-10(2-4-11)15(17)9-31-21(32)30-22(33)34-31/h5-8,10-11,15,17H,1-4,9H2,(H,25,26)(H,27,28,29)(H,30,32,33)/t10?,11?,15-,17-/s2
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210n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES [H][C@]1(C(O)CO)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:12.14,1.0,TLB:2:1:8.7:10.11,THB:13:12:8.7:10.11,(-.64,1.55,;.13,.87,;1.58,1.51,;2.6,.82,;1.69,3.04,;2.79,3.59,;1.39,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.68,-3.13,;-6.25,-1.7,;-5.3,-.49,;-5.76,.65,;-3.58,-4.78,;-4.4,-6.04,;-3.43,-7.23,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.28,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/s2
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230n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAa (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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230n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067537
PNG
(CHEMBL3401987)
Show SMILES [H][C@]1(C(C)O)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:11.13,1.0,TLB:2:1:7.6:9.10,THB:12:11:7.6:9.10,(-.64,1.54,;.13,.87,;1.58,1.51,;1.76,2.72,;2.54,.74,;1.38,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.67,-3.13,;-6.25,-1.7,;-5.29,-.49,;-5.75,.65,;-3.58,-4.78,;-4.4,-6.03,;-3.42,-7.22,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.27,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O/c1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19/h6-12,17-18,29H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,12?,17-,18-/s2
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240n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2/Rho-kinase (ROCK I)


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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250n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067514
PNG
(CHEMBL3401978)
Show SMILES Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4Cn4oc(=O)[nH]c4=O)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.05,3.73,;2.38,2.95,;2.5,1.43,;4,1.09,;4.49,-.04,;4.79,2.42,;3.77,3.57,;4.03,4.78,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
Show InChI InChI=1/C22H21F2N7O3/c23-12-5-13-14(7-26-18(13)25-6-12)19-27-8-16(24)20(29-19)28-17-11-3-1-10(2-4-11)15(17)9-31-21(32)30-22(33)34-31/h5-8,10-11,15,17H,1-4,9H2,(H,25,26)(H,27,28,29)(H,30,32,33)/t10?,11?,15-,17-/s2
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270n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067517
PNG
(CHEMBL3401980)
Show SMILES CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:14.16,wD:7.6,(3.73,4.94,;3.72,3.71,;4.78,3.08,;2.38,2.95,;1.05,3.73,;1.06,4.97,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O3S/c1-10(30)29-33(31,32)18-12-4-2-11(3-5-12)17(18)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19/h6-9,11-12,17-18H,2-5H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)/t11?,12?,17-,18-/s2
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310n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2/Rho-kinase (ROCK I)


(Homo sapiens (Human))
BDBM50067537
PNG
(CHEMBL3401987)
Show SMILES [H][C@]1(C(C)O)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:11.13,1.0,TLB:2:1:7.6:9.10,THB:12:11:7.6:9.10,(-.64,1.54,;.13,.87,;1.58,1.51,;1.76,2.72,;2.54,.74,;1.38,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.67,-3.13,;-6.25,-1.7,;-5.29,-.49,;-5.75,.65,;-3.58,-4.78,;-4.4,-6.03,;-3.42,-7.22,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.27,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O/c1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19/h6-12,17-18,29H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,12?,17-,18-/s2
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310n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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320n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES [H][C@]1(C(O)CO)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:12.14,1.0,TLB:2:1:8.7:10.11,THB:13:12:8.7:10.11,(-.64,1.55,;.13,.87,;1.58,1.51,;2.6,.82,;1.69,3.04,;2.79,3.59,;1.39,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.68,-3.13,;-6.25,-1.7,;-5.3,-.49,;-5.76,.65,;-3.58,-4.78,;-4.4,-6.04,;-3.43,-7.23,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.28,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/s2
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390n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50067531
PNG
(CHEMBL3401983)
Show SMILES NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(1.06,4.97,;1.05,3.73,;1.93,3.21,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;2.34,1.32,;2.39,2.86,;3.74,3.59,;5.05,2.78,;5.01,1.24,;3.65,.51,;3.61,-.72,;3.79,5.12,;5.05,5.94,;4.63,7.43,;3.1,7.48,;2.12,8.67,;.58,8.39,;.06,6.95,;-1.15,6.73,;1.06,5.75,;2.58,6.04,)|
Show InChI InChI=1/C19H20F2N6O2S/c20-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(21)19(27-18)26-15-9-1-3-10(4-2-9)16(15)30(22,28)29/h5-10,15-16H,1-4H2,(H,23,24)(H2,22,28,29)(H,25,26,27)/t9?,10?,15-,16-/s2
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490n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAa (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES [H][C@]1(C(O)CO)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:12.14,1.0,TLB:2:1:8.7:10.11,THB:13:12:8.7:10.11,(-.64,1.55,;.13,.87,;1.58,1.51,;2.6,.82,;1.69,3.04,;2.79,3.59,;1.39,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.68,-3.13,;-6.25,-1.7,;-5.3,-.49,;-5.76,.65,;-3.58,-4.78,;-4.4,-6.04,;-3.43,-7.23,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.28,;-.83,-4.26,;-2.1,-5.13,)|
Show InChI InChI=1/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/s2
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510n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50067515
PNG
(CHEMBL3401979)
Show SMILES Oc1cc(no1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.16,wD:6.6,(4.75,4.05,;3.53,4.21,;2.47,3.09,;1.1,3.76,;1.27,5.28,;2.79,5.56,;-.29,2.98,;-1.7,3.76,;-3.04,2.98,;-3.04,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.03,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.84,-3.94,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.13,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C22H20F2N6O2/c23-12-5-13-14(8-26-20(13)25-7-12)21-27-9-15(24)22(29-21)28-19-11-3-1-10(2-4-11)18(19)16-6-17(31)32-30-16/h5-11,18-19,31H,1-4H2,(H,25,26)(H,27,28,29)/t10?,11?,18-,19+/s2
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590n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAa (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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620n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
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