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Compile Data Set for Download or QSAR

Found 375 hits with Last Name = 'pegg' and Initial = 'n'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human NK1 receptor was determined


Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50358203
PNG
(CHEMBL1922093)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)CO)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C22H28N8O3S/c1-14-16(12-28-2-4-29(5-3-28)17(32)13-31)34-19-18(14)26-20(15-10-24-22(23)25-11-15)27-21(19)30-6-8-33-9-7-30/h10-11,31H,2-9,12-13H2,1H3,(H2,23,24,25)
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2.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50358206
PNG
(CHEMBL1922091)
Show SMILES C[C@H](N)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1S/C23H31N9O2S/c1-14-17(13-30-3-5-32(6-4-30)22(33)15(2)24)35-19-18(14)28-20(16-11-26-23(25)27-12-16)29-21(19)31-7-9-34-10-8-31/h11-12,15H,3-10,13,24H2,1-2H3,(H2,25,26,27)/t15-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50358205
PNG
(CHEMBL1922090)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)CN)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C22H29N9O2S/c1-14-16(13-29-2-4-30(5-3-29)17(32)10-23)34-19-18(14)27-20(15-11-25-22(24)26-12-15)28-21(19)31-6-8-33-9-7-31/h11-12H,2-10,13,23H2,1H3,(H2,24,25,26)
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12n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50358209
PNG
(CHEMBL1922095)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)C(C)(C)O)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H32N8O3S/c1-15-17(14-30-4-6-32(7-5-30)22(33)24(2,3)34)36-19-18(15)28-20(16-12-26-23(25)27-13-16)29-21(19)31-8-10-35-11-9-31/h12-13,34H,4-11,14H2,1-3H3,(H2,25,26,27)
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14n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50358207
PNG
(CHEMBL1922092)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)C(C)(C)N)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H33N9O2S/c1-15-17(14-31-4-6-33(7-5-31)22(34)24(2,3)26)36-19-18(15)29-20(16-12-27-23(25)28-13-16)30-21(19)32-8-10-35-11-9-32/h12-13H,4-11,14,26H2,1-3H3,(H2,25,27,28)
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14n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
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17n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50315907
PNG
(5-(7-methyl-6-((4-(methylsulfonyl)piperazin-1-yl)m...)
Show SMILES Cc1c(CN2CCN(CC2)S(C)(=O)=O)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H28N8O3S2/c1-14-16(13-27-3-5-29(6-4-27)34(2,30)31)33-18-17(14)25-19(15-11-23-21(22)24-12-15)26-20(18)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)
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21n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50312606
PNG
(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)13-15-10-16-17(32-15)19(27-6-8-31-9-7-27)25-18(24-16)14-11-22-20(21)23-12-14/h10-12H,2-9,13H2,1H3,(H2,21,22,23)
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29n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50213785
PNG
(CHEMBL91475)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@]11CCc2ccccc12
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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580n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50213784
PNG
(CHEMBL91840)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@@]11CCc2ccccc12
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<1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394918
PNG
(CHEMBL2165504)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36)
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6.60E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394917
PNG
(CHEMBL2165505)
Show SMILES Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1 |r|
Show InChI InChI=1S/C26H29FN6O2S/c27-20-1-2-21-19(3-4-28-21)23(20)25-29-22-13-18(15-31-5-6-32-7-12-35-16-17(32)14-31)36-24(22)26(30-25)33-8-10-34-11-9-33/h1-4,13,17,28H,5-12,14-16H2/t17-/m1/s1
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7.80E+4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50072292
PNG
((3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297677
PNG
(CHEMBL551829 | N-benzyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
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n/an/a 0.25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 0.280n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50153990
PNG
(4-[2-(4-Ethoxy-phenyl)-pyrazolo[1,5-b]pyridazin-3-...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H18N4O3S/c1-2-27-16-9-5-15(6-10-16)20-19(18-4-3-13-22-24(18)23-20)14-7-11-17(12-8-14)28(21,25)26/h3-13H,2H2,1H3,(H2,21,25,26)
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n/an/a 0.440n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394916
PNG
(CHEMBL2165506)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36)
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n/an/a 0.480n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50072289
PNG
((3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297669
PNG
(CHEMBL561891 | N-cyclohexyl-4-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50392144
PNG
(CHEMBL2152774)
Show SMILES CC(C)(O)C1CCN(Cc2nc3c(nc(nc3s2)-c2c(F)ccc3[nH]ccc23)N2CCOCC2)CC1
Show InChI InChI=1S/C26H31FN6O2S/c1-26(2,34)16-6-9-32(10-7-16)15-20-29-22-24(33-11-13-35-14-12-33)30-23(31-25(22)36-20)21-17-5-8-28-19(17)4-3-18(21)27/h3-5,8,16,28,34H,6-7,9-15H2,1-2H3
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n/an/a 0.600n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 22: 4296-302 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.027
BindingDB Entry DOI: 10.7270/Q2HM59J8
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50072283
PNG
((3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394910
PNG
(CHEMBL2165512)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cncc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-7-5-32(6-8-34)16-17-13-20-22(37-17)24(33-9-11-36-12-10-33)31-23(30-20)19-14-28-15-21-18(19)3-4-29-21/h3-4,13-15,29H,5-12,16H2,1-2H3,(H2,27,35)
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n/an/a 0.670n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50358205
PNG
(CHEMBL1922090)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)CN)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C22H29N9O2S/c1-14-16(13-29-2-4-30(5-3-29)17(32)10-23)34-19-18(14)27-20(15-11-25-22(24)26-12-15)28-21(19)31-6-8-33-9-7-31/h11-12H,2-10,13,23H2,1H3,(H2,24,25,26)
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n/an/a 0.700n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50358207
PNG
(CHEMBL1922092)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)C(C)(C)N)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H33N9O2S/c1-15-17(14-31-4-6-33(7-5-31)22(34)24(2,3)26)36-19-18(15)29-20(16-12-27-23(25)28-13-16)30-21(19)32-8-10-35-11-9-32/h12-13H,4-11,14,26H2,1-3H3,(H2,25,27,28)
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394913
PNG
(CHEMBL2165509)
Show SMILES Cc1cc2c(cccc2[nH]1)-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)C(C)(C)C(N)=O)cc2n1
Show InChI InChI=1S/C28H35N7O2S/c1-18-15-21-20(5-4-6-22(21)30-18)25-31-23-16-19(38-24(23)26(32-25)34-11-13-37-14-12-34)17-33-7-9-35(10-8-33)28(2,3)27(29)36/h4-6,15-16,30H,7-14,17H2,1-3H3,(H2,29,36)
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n/an/a 1.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297672
PNG
(CHEMBL549393 | N-butyl-4-(4-(methylsulfonyl)phenyl...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297671
PNG
(4-(2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-y...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a<1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50358207
PNG
(CHEMBL1922092)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)C(C)(C)N)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H33N9O2S/c1-15-17(14-31-4-6-33(7-5-31)22(34)24(2,3)26)36-19-18(15)29-20(16-12-27-23(25)28-13-16)30-21(19)32-8-10-35-11-9-32/h12-13H,4-11,14,26H2,1-3H3,(H2,25,27,28)
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50358209
PNG
(CHEMBL1922095)
Show SMILES Cc1c(CN2CCN(CC2)C(=O)C(C)(C)O)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H32N8O3S/c1-15-17(14-30-4-6-32(7-5-30)22(33)24(2,3)34)36-19-18(15)28-20(16-12-26-23(25)27-13-16)29-21(19)31-8-10-35-11-9-31/h12-13,34H,4-11,14H2,1-3H3,(H2,25,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394920
PNG
(CHEMBL2165672)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394921
PNG
(CHEMBL2165671)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H33N7O2S/c1-27(2,26(28)35)34-10-8-32(9-11-34)17-18-16-22-23(37-18)25(33-12-14-36-15-13-33)31-24(30-22)20-4-3-5-21-19(20)6-7-29-21/h3-7,16,29H,8-15,17H2,1-2H3,(H2,28,35)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50392145
PNG
(CHEMBL2152775)
Show SMILES CC(C)(O)C1CCN(Cc2nc3nc(nc(N4CCOCC4)c3[nH]2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H32FN7O2/c1-26(2,35)16-6-9-33(10-7-16)15-20-29-22-24(30-20)31-23(32-25(22)34-11-13-36-14-12-34)21-17-5-8-28-19(17)4-3-18(21)27/h3-5,8,16,28,35H,6-7,9-15H2,1-2H3,(H,29,30,31,32)
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n/an/a 1.90n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 22: 4296-302 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.027
BindingDB Entry DOI: 10.7270/Q2HM59J8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50312606
PNG
(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)13-15-10-16-17(32-15)19(27-6-8-31-9-7-27)25-18(24-16)14-11-22-20(21)23-12-14/h10-12H,2-9,13H2,1H3,(H2,21,22,23)
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n/an/a 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50153994
PNG
(3-(4-Methanesulfonyl-phenyl)-2-phenyl-pyrazolo[1,5...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1c(nn2ncccc12)-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S/c1-25(23,24)16-11-9-14(10-12-16)18-17-8-5-13-20-22(17)21-19(18)15-6-3-2-4-7-15/h2-13H,1H3
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297670
PNG
(CHEMBL539663 | GW-637185X | N-sec-butyl-4-(4-(meth...)
Show SMILES CCC(C)Nc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50072286
PNG
((3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50358206
PNG
(CHEMBL1922091)
Show SMILES C[C@H](N)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1S/C23H31N9O2S/c1-14-17(13-30-3-5-32(6-4-30)22(33)15(2)24)35-19-18(14)28-20(16-11-26-23(25)27-12-16)29-21(19)31-7-9-34-10-8-31/h11-12,15H,3-10,13,24H2,1-2H3,(H2,25,26,27)/t15-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394909
PNG
(CHEMBL2165513)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2ccnc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-9-7-32(8-10-34)16-17-15-20-21(37-17)24(33-11-13-36-14-12-33)31-23(30-20)19-4-6-29-22-18(19)3-5-28-22/h3-6,15H,7-14,16H2,1-2H3,(H2,27,35)(H,28,29)
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n/an/a 2.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394893
PNG
(CHEMBL2165502)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3(C)C)C3COC3)cc2n1
Show InChI InChI=1S/C29H37N7O2S/c1-4-25-30-22-7-5-6-8-24(22)36(25)28-31-23-15-21(39-26(23)27(32-28)33-11-13-37-14-12-33)16-35-10-9-34(19-29(35,2)3)20-17-38-18-20/h5-8,15,20H,4,9-14,16-19H2,1-3H3
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n/an/a 2.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394903
PNG
(CHEMBL2165492)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(C)sc3ccccc23)CC1
Show InChI InChI=1S/C27H33N5OS2/c1-18-24(21-6-4-5-7-23(21)34-18)26-28-22-16-20(17-31-10-8-19(9-11-31)30(2)3)35-25(22)27(29-26)32-12-14-33-15-13-32/h4-7,16,19H,8-15,17H2,1-3H3
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n/an/a 2.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297668
PNG
(4-(2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidi...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50358206
PNG
(CHEMBL1922091)
Show SMILES C[C@H](N)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1S/C23H31N9O2S/c1-14-17(13-30-3-5-32(6-4-30)22(33)15(2)24)35-19-18(14)28-20(16-11-26-23(25)27-12-16)29-21(19)31-7-9-34-10-8-31/h11-12,15H,3-10,13,24H2,1-2H3,(H2,25,26,27)/t15-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)


Article DOI: 10.1021/jm2009327
BindingDB Entry DOI: 10.7270/Q2SF2WMT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50392141
PNG
(CHEMBL2152771)
Show SMILES CC(C)(O)C1CCN(Cc2ccc3nc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)
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n/an/a 2.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 22: 4296-302 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.027
BindingDB Entry DOI: 10.7270/Q2HM59J8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394897
PNG
(CHEMBL2165498)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2c(C)nc3ccccc23)CC1
Show InChI InChI=1S/C26H33N7OS/c1-18-27-21-6-4-5-7-23(21)33(18)26-28-22-16-20(17-31-10-8-19(9-11-31)30(2)3)35-24(22)25(29-26)32-12-14-34-15-13-32/h4-7,16,19H,8-15,17H2,1-3H3
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n/an/a 2.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50392139
PNG
(CHEMBL2152769)
Show SMILES CC(C)(O)C1CCN(Cc2ccc3nc(nc(N4CCOCC4)c3n2)-c2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C28H34N6O2/c1-28(2,35)19-9-12-33(13-10-19)18-20-6-7-24-25(30-20)27(34-14-16-36-17-15-34)32-26(31-24)22-4-3-5-23-21(22)8-11-29-23/h3-8,11,19,29,35H,9-10,12-18H2,1-2H3
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n/an/a 2.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 22: 4296-302 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.027
BindingDB Entry DOI: 10.7270/Q2HM59J8
More data for this
Ligand-Target Pair
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