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Compile Data Set for Download or QSAR

Found 661 hits with Last Name = 'pomel' and Initial = 'v'   
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 F2-alpha receptor


(Homo sapiens (Human))
BDBM244799
PNG
(US9447055, I)
Show SMILES CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(cc1)-c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/s2
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1n/an/an/an/an/an/an/an/a



Merck Serono S.A.

US Patent


Assay Description
The potency of inhibition of compound I and compound II on prostaglandin F2α receptor was assessed by analyzing the affinity of these compounds...


US Patent US9447055 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J6Z
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM244800
PNG
(US9447055, II)
Show SMILES OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(cc1)-c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1/C25H25FN2O4S2/c26-21-10-6-20(7-11-21)23(14-16-29)27-24(30)25-28(15-17-33-25)34(31,32)22-12-8-19(9-13-22)18-4-2-1-3-5-18/h1-13,23,25,29H,14-17H2,(H,27,30)/t23-,25-/s2
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6n/an/an/an/an/an/an/an/a



Merck Serono S.A.

US Patent


Assay Description
The potency of inhibition of compound I and compound II on prostaglandin F2α receptor was assessed by analyzing the affinity of these compounds...


US Patent US9447055 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J6Z
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169994
PNG
(US9073940, 344)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(CCC2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C27H35FN4O5S/c28-23-5-1-4-21-25-22(18-38(34,35)26(21)23)24(27(33)31-11-15-37-16-12-31)29-32(25)20-3-2-9-30(17-20)10-6-19-7-13-36-14-8-19/h1,4-5,19-20H,2-3,6-18H2/t20-/s2
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n/an/a 6n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170092
PNG
(US9073940, 450)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCN3CCCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C26H35N5O4S/c32-26(30-14-16-35-17-15-30)24-22-19-36(33,34)23-8-2-1-7-21(23)25(22)31(27-24)20-6-5-11-29(18-20)13-12-28-9-3-4-10-28/h1-2,7-8,20H,3-6,9-19H2/t20-/s2
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n/an/a 7n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110513
PNG
(US8614215, 85)
Show SMILES COc1ccc(CC2CCS(=O)(=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
Show InChI InChI=1S/C30H35N5O5S2/c1-35(2)20-22-8-12-25(13-9-22)42(38,39)34-30-29(31-26-6-4-5-7-27(26)32-30)33-28-19-24(40-3)11-10-23(28)18-21-14-16-41(36,37)17-15-21/h4-13,19,21H,14-18,20H2,1-3H3,(H,31,33)(H,32,34)
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n/an/a 10n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110459
PNG
(US8614215, 31)
Show SMILES COc1ccc(CCCN(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C24H29N7O3S/c1-30(2)13-7-8-17-11-12-18(34-4)14-21(17)28-23-24(27-20-10-6-5-9-19(20)26-23)29-35(32,33)22-15-31(3)16-25-22/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,26,28)(H,27,29)
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n/an/a 11n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169955
PNG
(US9073940, 305)
Show SMILES O=C(N1CCOCC1)c1nn(C2CCCN(CC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21
Show InChI InChI=1/C26H34N4O5S/c31-26(29-10-14-35-15-11-29)24-22-18-36(32,33)23-6-2-1-5-21(23)25(22)30(27-24)20-4-3-9-28(17-20)16-19-7-12-34-13-8-19/h1-2,5-6,19-20H,3-4,7-18H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110530
PNG
(US8614215, 102)
Show SMILES COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CO)c2)c1
Show InChI InChI=1S/C26H27N5O6S/c1-37-19-12-11-17(6-5-13-32)23(15-19)30-25-26(29-22-10-3-2-9-21(22)28-25)31-38(35,36)20-8-4-7-18(14-20)27-24(34)16-33/h2-4,7-12,14-15,32-33H,5-6,13,16H2,1H3,(H,27,34)(H,28,30)(H,29,31)
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n/an/a 12n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170116
PNG
(US9073940, 474)
Show SMILES COC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4cc(F)ccc4-c23)CC1 |r|
Show InChI InChI=1/C28H38FN5O5S/c1-38-22-6-9-31(10-7-22)11-12-32-8-2-3-21(18-32)34-27-23-5-4-20(29)17-25(23)40(36,37)19-24(27)26(30-34)28(35)33-13-15-39-16-14-33/h4-5,17,21-22H,2-3,6-16,18-19H2,1H3/t21-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170069
PNG
(US9073940, 427)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(C1)C1CCOCC1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C25H31FN4O5S/c26-21-5-1-4-19-23-20(16-36(32,33)24(19)21)22(25(31)28-9-13-35-14-10-28)27-30(23)18-3-2-8-29(15-18)17-6-11-34-12-7-17/h1,4-5,17-18H,2-3,6-16H2/t18-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170024
PNG
(US9073940, 376)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ncccc-21 |r|
Show InChI InChI=1/C25H33N5O5S/c31-25(29-9-13-35-14-10-29)22-21-17-36(32,33)24-20(4-1-7-26-24)23(21)30(27-22)19-3-2-8-28(16-19)15-18-5-11-34-12-6-18/h1,4,7,18-19H,2-3,5-6,8-17H2/t19-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170012
PNG
(US9073940, 364)
Show SMILES F[C@H]1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C26H34FN5O4S/c27-19-7-9-30(16-19)11-10-29-8-3-4-20(17-29)32-25-21-5-1-2-6-23(21)37(34,35)18-22(25)24(28-32)26(33)31-12-14-36-15-13-31/h1-2,5-6,19-20H,3-4,7-18H2/t19-,20-/s2
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n/an/a 14n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170114
PNG
(US9073940, 472)
Show SMILES Fc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H34FN5O5S/c27-19-3-4-21-23(16-19)38(34,35)18-22-24(26(33)31-10-14-37-15-11-31)28-32(25(21)22)20-2-1-5-30(17-20)7-6-29-8-12-36-13-9-29/h3-4,16,20H,1-2,5-15,17-18H2/t20-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170107
PNG
(US9073940, 465)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCN3CCCCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C27H37N5O4S/c33-27(31-15-17-36-18-16-31)25-23-20-37(34,35)24-9-3-2-8-22(24)26(23)32(28-25)21-7-6-12-30(19-21)14-13-29-10-4-1-5-11-29/h2-3,8-9,21H,1,4-7,10-20H2/t21-/s2
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n/an/a 15n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170030
PNG
(US9073940, 382)
Show SMILES COc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CC(F)(F)C2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H33F2N5O5S/c1-37-19-4-5-20-22(13-19)39(35,36)15-21-23(25(34)32-9-11-38-12-10-32)29-33(24(20)21)18-3-2-6-30(14-18)7-8-31-16-26(27,28)17-31/h4-5,13,18H,2-3,6-12,14-17H2,1H3/t18-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169956
PNG
(US9073940, 306 | US9073940, 345)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C27H36N4O5S/c32-27(30-12-16-36-17-13-30)25-23-19-37(33,34)24-6-2-1-5-22(24)26(23)31(28-25)21-4-3-10-29(18-21)11-7-20-8-14-35-15-9-20/h1-2,5-6,20-21H,3-4,7-19H2/t21-/s2
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n/an/a 16n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170064
PNG
(US9073940, 422)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ncccc-21 |r|
Show InChI InChI=1/C26H35N5O5S/c32-26(30-11-15-36-16-12-30)23-22-18-37(33,34)25-21(4-1-8-27-25)24(22)31(28-23)20-3-2-9-29(17-20)10-5-19-6-13-35-14-7-19/h1,4,8,19-20H,2-3,5-7,9-18H2/t20-/s2
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n/an/a 16n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170061
PNG
(US9073940, 413)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C26H34FN5O5S/c27-22-5-1-4-20-24-21(18-38(34,35)25(20)22)23(26(33)31-11-15-37-16-12-31)28-32(24)19-3-2-6-30(17-19)8-7-29-9-13-36-14-10-29/h1,4-5,19H,2-3,6-18H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170000
PNG
(US9073940, 350)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H34FN5O5S/c27-22-5-1-4-20-24-21(18-38(34,35)25(20)22)23(26(33)31-11-15-37-16-12-31)28-32(24)19-3-2-6-30(17-19)8-7-29-9-13-36-14-10-29/h1,4-5,19H,2-3,6-18H2/t19-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170010
PNG
(US9073940, 362)
Show SMILES FC1(F)CN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C25H31F2N5O4S/c26-25(27)16-30(17-25)9-8-29-7-3-4-18(14-29)32-23-19-5-1-2-6-21(19)37(34,35)15-20(23)22(28-32)24(33)31-10-12-36-13-11-31/h1-2,5-6,18H,3-4,7-17H2/t18-/s2
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n/an/a 17n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110450
PNG
(US8614215, 22)
Show SMILES COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 |(-3.33,8.01,;-3.33,6.47,;-2,5.7,;-.67,6.47,;.67,5.7,;.67,4.16,;2,3.39,;3.33,4.16,;4.67,3.39,;6,4.16,;6,5.7,;7.34,6.47,;4.67,6.47,;3.33,5.7,;-.67,3.39,;-.67,1.85,;-2,1.08,;-3.33,1.85,;-4.67,1.08,;-6,1.85,;-7.34,1.08,;-7.34,-.46,;-6,-1.23,;-4.67,-.46,;-3.33,-1.23,;-2,-.46,;-.67,-1.23,;-.67,-2.77,;.87,-2.77,;-2.21,-2.77,;-.67,-4.31,;-1.91,-5.21,;-1.44,-6.68,;-2.21,-8.01,;.1,-6.68,;.58,-5.21,;-2,4.16,)|
Show InChI InChI=1S/C26H30N6O4S/c1-32-15-24(27-16-32)37(34,35)31-26-25(28-21-5-3-4-6-22(21)29-26)30-23-14-20(36-2)12-9-18(23)13-17-7-10-19(33)11-8-17/h3-6,9,12,14-17,19,33H,7-8,10-11,13H2,1-2H3,(H,28,30)(H,29,31)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170105
PNG
(US9073940, 463)
Show SMILES OC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)CC1 |r|
Show InChI InChI=1/C27H37N5O5S/c33-21-7-10-29(11-8-21)12-13-30-9-3-4-20(18-30)32-26-22-5-1-2-6-24(22)38(35,36)19-23(26)25(28-32)27(34)31-14-16-37-17-15-31/h1-2,5-6,20-21,33H,3-4,7-19H2/t20-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170101
PNG
(US9073940, 459)
Show SMILES CN1CCCC(C1)N1CCC[C@@H](C1)n1nc(C(=O)N2CCOCC2)c2CS(=O)(=O)c3ccccc3-c12 |r|
Show InChI InChI=1/C26H35N5O4S/c1-28-10-4-6-19(16-28)30-11-5-7-20(17-30)31-25-21-8-2-3-9-23(21)36(33,34)18-22(25)24(27-31)26(32)29-12-14-35-15-13-29/h2-3,8-9,19-20H,4-7,10-18H2,1H3/t19?,20-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170032
PNG
(US9073940, 384)
Show SMILES COc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CCC(F)CC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C28H38FN5O5S/c1-38-22-4-5-23-25(17-22)40(36,37)19-24-26(28(35)33-13-15-39-16-14-33)30-34(27(23)24)21-3-2-8-32(18-21)12-11-31-9-6-20(29)7-10-31/h4-5,17,20-21H,2-3,6-16,18-19H2,1H3/t21-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110451
PNG
(US8614215, 23)
Show SMILES COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1 |(-3.33,7.7,;-3.33,6.16,;-2,5.39,;-.67,6.16,;.67,5.39,;.67,3.85,;2,3.08,;3.33,3.85,;4.67,3.08,;6,3.85,;6,5.39,;7.34,6.16,;4.67,6.16,;3.33,5.39,;-.67,3.08,;-.67,1.54,;-2,.77,;-3.33,1.54,;-4.67,.77,;-6,1.54,;-7.34,.77,;-7.34,-.77,;-6,-1.54,;-4.67,-.77,;-3.33,-1.54,;-2,-.77,;-.67,-1.54,;-.67,-3.08,;.87,-3.08,;-2.21,-3.08,;-.67,-4.62,;-2,-5.39,;-2,-6.93,;-.67,-7.7,;.67,-6.93,;.67,-5.39,;-2,3.85,)|
Show InChI InChI=1S/C27H29N5O4S/c1-36-21-13-10-19(15-18-8-11-20(33)12-9-18)25(16-21)31-26-27(30-24-7-3-2-6-23(24)29-26)32-37(34,35)22-5-4-14-28-17-22/h2-7,10,13-14,16-18,20,33H,8-9,11-12,15H2,1H3,(H,29,31)(H,30,32)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50189760
PNG
(5-[5-(2,4-dihydroxyphenyl)furan-2-ylmethylene]thia...)
Show SMILES Oc1ccc(-c2ccc(\C=C3/SC(=O)NC3=O)o2)c(O)c1
Show InChI InChI=1S/C14H9NO5S/c16-7-1-3-9(10(17)5-7)11-4-2-8(20-11)6-12-13(18)15-14(19)21-12/h1-6,16-17H,(H,15,18,19)/b12-6-
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Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170096
PNG
(US9073940, 454)
Show SMILES CN1CCC(CC1)OCCN1CCC[C@@H](C1)n1nc(C(=O)N2CCOCC2)c2CS(=O)(=O)c3ccccc3-c12 |r|
Show InChI InChI=1/C28H39N5O5S/c1-30-11-8-22(9-12-30)38-18-13-31-10-4-5-21(19-31)33-27-23-6-2-3-7-25(23)39(35,36)20-24(27)26(29-33)28(34)32-14-16-37-17-15-32/h2-3,6-7,21-22H,4-5,8-20H2,1H3/t21-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170088
PNG
(US9073940, 446)
Show SMILES COC1CN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C26H35N5O5S/c1-35-20-16-29(17-20)10-9-28-8-4-5-19(15-28)31-25-21-6-2-3-7-23(21)37(33,34)18-22(25)24(27-31)26(32)30-11-13-36-14-12-30/h2-3,6-7,19-20H,4-5,8-18H2,1H3/t19-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50189741
PNG
(5-[5-(2,5-dihydroxyphenyl)furan-2-ylmethylene]thia...)
Show SMILES Oc1ccc(O)c(c1)-c1ccc(\C=C2/SC(=O)NC2=O)o1
Show InChI InChI=1S/C14H9NO5S/c16-7-1-3-10(17)9(5-7)11-4-2-8(20-11)6-12-13(18)15-14(19)21-12/h1-6,16-17H,(H,15,18,19)/b12-6-
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Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110430
PNG
(US8614215, 1)
Show SMILES COC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C21H20N6O5S/c1-27-11-18(22-12-27)33(29,30)26-20-19(23-15-6-4-5-7-16(15)24-20)25-17-10-13(31-2)8-9-14(17)21(28)32-3/h4-12H,1-3H3,(H,23,25)(H,24,26)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110456
PNG
(US8614215, 28)
Show SMILES COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C22H24N6O4S/c1-28-13-20(23-14-28)33(30,31)27-22-21(24-17-7-3-4-8-18(17)25-22)26-19-12-16(32-2)10-9-15(19)6-5-11-29/h3-4,7-10,12-14,29H,5-6,11H2,1-2H3,(H,24,26)(H,25,27)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170102
PNG
(US9073940, 460)
Show SMILES COC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)CC1 |r|
Show InChI InChI=1/C28H39N5O5S/c1-37-22-8-11-30(12-9-22)13-14-31-10-4-5-21(19-31)33-27-23-6-2-3-7-25(23)39(35,36)20-24(27)26(29-33)28(34)32-15-17-38-18-16-32/h2-3,6-7,21-22H,4-5,8-20H2,1H3/t21-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170052
PNG
(US9073940, 404)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCCN(CC2CCOC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C25H31FN4O5S/c26-21-5-1-4-19-23-20(16-36(32,33)24(19)21)22(25(31)29-8-11-34-12-9-29)27-30(23)18-3-2-7-28(14-18)13-17-6-10-35-15-17/h1,4-5,17-18H,2-3,6-16H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169952
PNG
(US9073940, 302)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCN(CCC2CCOCC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C26H33FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-5-9-29(16-19)8-4-18-6-12-35-13-7-18/h1-3,18-19H,4-17H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110462
PNG
(US8614215, 34)
Show SMILES COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C24H21N5O4S/c1-33-18-9-8-17(12-13-30)22(14-18)28-23-24(27-21-5-3-2-4-20(21)26-23)29-34(31,32)19-10-6-16(15-25)7-11-19/h2-11,14,30H,12-13H2,1H3,(H,26,28)(H,27,29)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170106
PNG
(US9073940, 464)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(CCN2CC(F)(F)C2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C25H30F3N5O4S/c26-20-5-1-4-18-22-19(14-38(35,36)23(18)20)21(24(34)32-9-11-37-12-10-32)29-33(22)17-3-2-6-30(13-17)7-8-31-15-25(27,28)16-31/h1,4-5,17H,2-3,6-16H2/t17-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169930
PNG
(US9073940, 280)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCCN(CCC2CCOCC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C27H35FN4O5S/c28-23-5-1-4-21-25-22(18-38(34,35)26(21)23)24(27(33)31-11-15-37-16-12-31)29-32(25)20-3-2-9-30(17-20)10-6-19-7-13-36-14-8-19/h1,4-5,19-20H,2-3,6-18H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110464
PNG
(US8614215, 36)
Show SMILES COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C23H21FN4O4S/c1-32-17-9-6-15(12-13-29)21(14-17)27-22-23(26-20-5-3-2-4-19(20)25-22)28-33(30,31)18-10-7-16(24)8-11-18/h2-11,14,29H,12-13H2,1H3,(H,25,27)(H,26,28)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170037
PNG
(US9073940, 389)
Show SMILES COc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(C1)C1CCCOC1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H34N4O6S/c1-34-20-6-7-21-23(14-20)37(32,33)17-22-24(26(31)28-9-12-35-13-10-28)27-30(25(21)22)18-4-2-8-29(15-18)19-5-3-11-36-16-19/h6-7,14,18-19H,2-5,8-13,15-17H2,1H3/t18-,19?/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170031
PNG
(US9073940, 383)
Show SMILES COc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C27H37N5O6S/c1-36-21-4-5-22-24(17-21)39(34,35)19-23-25(27(33)31-11-15-38-16-12-31)28-32(26(22)23)20-3-2-6-30(18-20)8-7-29-9-13-37-14-10-29/h4-5,17,20H,2-3,6-16,18-19H2,1H3/t20-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170111
PNG
(US9073940, 469)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(C2)C2CCCNC2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C25H33N5O4S/c31-25(28-11-13-34-14-12-28)23-21-17-35(32,33)22-8-2-1-7-20(22)24(21)30(27-23)19-6-4-10-29(16-19)18-5-3-9-26-15-18/h1-2,7-8,18-19,26H,3-6,9-17H2/t18?,19-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170009
PNG
(US9073940, 361)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C26H34N4O5S/c31-26(29-10-14-35-15-11-29)24-22-18-36(32,33)23-6-2-1-5-21(23)25(22)30(27-24)20-4-3-9-28(17-20)16-19-7-12-34-13-8-19/h1-2,5-6,19-20H,3-4,7-18H2/t20-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170081
PNG
(US9073940, 439)
Show SMILES COC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C27H37N5O5S/c1-36-21-8-10-30(18-21)12-11-29-9-4-5-20(17-29)32-26-22-6-2-3-7-24(22)38(34,35)19-23(26)25(28-32)27(33)31-13-15-37-16-14-31/h2-3,6-7,20-21H,4-5,8-19H2,1H3/t20-,21?/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170067
PNG
(US9073940, 425)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(C1)C1CCCOC1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C25H31FN4O5S/c26-21-7-1-6-19-23-20(16-36(32,33)24(19)21)22(25(31)28-9-12-34-13-10-28)27-30(23)17-4-2-8-29(14-17)18-5-3-11-35-15-18/h1,6-7,17-18H,2-5,8-16H2/t17-,18?/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170011
PNG
(US9073940, 363)
Show SMILES FC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)CC1 |r|
Show InChI InChI=1/C27H36FN5O4S/c28-20-7-10-30(11-8-20)12-13-31-9-3-4-21(18-31)33-26-22-5-1-2-6-24(22)38(35,36)19-23(26)25(29-33)27(34)32-14-16-37-17-15-32/h1-2,5-6,20-21H,3-4,7-19H2/t21-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110512
PNG
(US8614215, 84)
Show SMILES COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1 |(-3.33,9.63,;-3.33,8.08,;-2,7.31,;-.67,8.08,;.67,7.31,;.67,5.78,;2,5,;3.33,5.78,;4.67,5,;6,5.78,;6,7.31,;7.34,8.08,;4.67,8.08,;3.33,7.31,;-.67,5,;-.67,3.47,;-2,2.69,;-3.33,3.47,;-4.67,2.69,;-6,3.47,;-7.34,2.69,;-7.34,1.15,;-6,.38,;-4.67,1.15,;-3.33,.38,;-2,1.15,;-.67,.38,;-.67,-1.15,;.87,-1.15,;-2.21,-1.15,;-.67,-2.69,;-2,-3.47,;-2,-5,;-.67,-5.78,;-.67,-7.31,;.67,-8.08,;2,-7.31,;.67,-9.63,;.67,-5,;.67,-3.47,;-2,5.78,)|
Show InChI InChI=1S/C31H37N5O4S/c1-36(2)20-22-10-16-26(17-11-22)41(38,39)35-31-30(32-27-6-4-5-7-28(27)33-31)34-29-19-25(40-3)15-12-23(29)18-21-8-13-24(37)14-9-21/h4-7,10-12,15-17,19,21,24,37H,8-9,13-14,18,20H2,1-3H3,(H,32,34)(H,33,35)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
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