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Compile Data Set for Download or QSAR

Found 88 hits with Last Name = 'delorey' and Initial = 'jl'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 2.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091692
PNG
(CHEMBL3582357)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 4.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122453
PNG
(CHEMBL3622491)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 6.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122451
PNG
(CHEMBL3622492)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C33H40N8O/c1-5-41(29-12-8-9-24(2)21-29)30(42)27-15-13-25(14-16-27)22-35-32-36-31(34-18-20-39(3)4)37-33(38-32)40-19-17-26-10-6-7-11-28(26)23-40/h6-16,21H,5,17-20,22-23H2,1-4H3,(H2,34,35,36,37,38)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 8.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 9.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122449
PNG
(CHEMBL3622483)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C38H49N9O3/c1-6-47(32-9-7-8-27(2)22-32)35(48)29-12-10-28(11-13-29)25-40-37-41-36(39-15-17-45-20-18-44(3)19-21-45)42-38(43-37)46-16-14-30-23-33(49-4)34(50-5)24-31(30)26-46/h7-13,22-24H,6,14-21,25-26H2,1-5H3,(H2,39,40,41,42,43)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122484
PNG
(CHEMBL3622484)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C35H44N8O3/c1-7-43(29-10-8-9-24(2)19-29)32(44)26-13-11-25(12-14-26)22-37-34-38-33(36-16-18-41(3)4)39-35(40-34)42-17-15-27-20-30(45-5)31(46-6)21-28(27)23-42/h8-14,19-21H,7,15-18,22-23H2,1-6H3,(H2,36,37,38,39,40)
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122485
PNG
(CHEMBL3622482)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(O)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C31H34N6O4/c1-5-37(25-8-6-7-20(2)15-25)28(38)22-11-9-21(10-12-22)18-32-29-33-30(35-31(39)34-29)36-14-13-23-16-26(40-3)27(41-4)17-24(23)19-36/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H2,32,33,34,35,39)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122452
PNG
(CHEMBL3622490)
Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C31H34N6O3/c1-5-37(26-8-6-7-21(2)15-26)29(38)23-11-9-22(10-12-23)18-32-30-33-20-34-31(35-30)36-14-13-24-16-27(39-3)28(40-4)17-25(24)19-36/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H,32,33,34,35)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122486
PNG
(CHEMBL3622481)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NC)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C32H37N7O3/c1-6-39(26-9-7-8-21(2)16-26)29(40)23-12-10-22(11-13-23)19-34-31-35-30(33-3)36-32(37-31)38-15-14-24-17-27(41-4)28(42-5)18-25(24)20-38/h7-13,16-18H,6,14-15,19-20H2,1-5H3,(H2,33,34,35,36,37)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091697
PNG
(CHEMBL3582353)
Show SMILES COC(=O)c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)-c1ccc(OC)nc1
Show InChI InChI=1S/C24H23N5O5S2/c1-15-27-28-24(35-15)29-36(31,32)21-7-5-20(6-8-21)25-13-16-10-18(12-19(11-16)23(30)34-3)17-4-9-22(33-2)26-14-17/h4-12,14,25H,13H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091692
PNG
(CHEMBL3582357)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122546
PNG
(CHEMBL3622507)
Show SMILES CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C27H36N8O/c1-5-34(4)24(36)22-12-10-20(11-13-22)18-29-26-30-25(28-15-17-33(2)3)31-27(32-26)35-16-14-21-8-6-7-9-23(21)19-35/h6-13H,5,14-19H2,1-4H3,(H2,28,29,30,31,32)
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n/an/a 43n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091690
PNG
(CHEMBL3582355)
Show SMILES COc1ccc(cn1)-c1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)c1
Show InChI InChI=1S/C22H21N5O3S2/c1-15-25-26-22(31-15)27-32(28,29)20-9-7-19(8-10-20)23-13-16-4-3-5-17(12-16)18-6-11-21(30-2)24-14-18/h3-12,14,23H,13H2,1-2H3,(H,26,27)
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n/an/a 44n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091697
PNG
(CHEMBL3582353)
Show SMILES COC(=O)c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)-c1ccc(OC)nc1
Show InChI InChI=1S/C24H23N5O5S2/c1-15-27-28-24(35-15)29-36(31,32)21-7-5-20(6-8-21)25-13-16-10-18(12-19(11-16)23(30)34-3)17-4-9-22(33-2)26-14-17/h4-12,14,25H,13H2,1-3H3,(H,28,29)
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n/an/a 46n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091690
PNG
(CHEMBL3582355)
Show SMILES COc1ccc(cn1)-c1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)c1
Show InChI InChI=1S/C22H21N5O3S2/c1-15-25-26-22(31-15)27-32(28,29)20-9-7-19(8-10-20)23-13-16-4-3-5-17(12-16)18-6-11-21(30-2)24-14-18/h3-12,14,23H,13H2,1-2H3,(H,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 59n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122487
PNG
(CHEMBL3622480)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C38H41N7O3/c1-5-45(32-13-9-10-26(2)20-32)35(46)29-16-14-28(15-17-29)24-40-37-41-36(39-23-27-11-7-6-8-12-27)42-38(43-37)44-19-18-30-21-33(47-3)34(48-4)22-31(30)25-44/h6-17,20-22H,5,18-19,23-25H2,1-4H3,(H2,39,40,41,42,43)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122489
PNG
(CHEMBL3622478)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NC(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C34H41N7O3/c1-7-41(28-10-8-9-23(4)17-28)31(42)25-13-11-24(12-14-25)20-35-32-37-33(36-22(2)3)39-34(38-32)40-16-15-26-18-29(43-5)30(44-6)19-27(26)21-40/h8-14,17-19,22H,7,15-16,20-21H2,1-6H3,(H2,35,36,37,38,39)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122455
PNG
(CHEMBL3622488)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C36H37N7O/c1-3-43(32-15-9-10-26(2)22-32)33(44)30-18-16-28(17-19-30)24-38-35-39-34(37-23-27-11-5-4-6-12-27)40-36(41-35)42-21-20-29-13-7-8-14-31(29)25-42/h4-19,22H,3,20-21,23-25H2,1-2H3,(H2,37,38,39,40,41)
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n/an/a 61n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122450
PNG
(CHEMBL3622493)
Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C29H30N6O/c1-3-35(26-10-6-7-21(2)17-26)27(36)24-13-11-22(12-14-24)18-30-28-31-20-32-29(33-28)34-16-15-23-8-4-5-9-25(23)19-34/h4-14,17,20H,3,15-16,18-19H2,1-2H3,(H,30,31,32,33)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122525
PNG
(CHEMBL3622503)
Show SMILES CCN(C)C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C32H45N9O3/c1-6-39(3)29(42)24-9-7-23(8-10-24)21-34-31-35-30(33-12-14-40-17-15-38(2)16-18-40)36-32(37-31)41-13-11-25-19-27(43-4)28(44-5)20-26(25)22-41/h7-10,19-20H,6,11-18,21-22H2,1-5H3,(H2,33,34,35,36,37)
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n/an/a 64n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122528
PNG
(CHEMBL3622504)
Show SMILES CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C29H40N8O3/c1-7-36(4)26(38)21-10-8-20(9-11-21)18-31-28-32-27(30-13-15-35(2)3)33-29(34-28)37-14-12-22-16-24(39-5)25(40-6)17-23(22)19-37/h8-11,16-17H,7,12-15,18-19H2,1-6H3,(H2,30,31,32,33,34)
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n/an/a 81n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122458
PNG
(CHEMBL3622485)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCC(O)=O)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C33H37N7O5/c1-5-40(26-8-6-7-21(2)15-26)30(43)23-11-9-22(10-12-23)18-34-31-36-32(35-19-29(41)42)38-33(37-31)39-14-13-24-16-27(44-3)28(45-4)17-25(24)20-39/h6-12,15-17H,5,13-14,18-20H2,1-4H3,(H,41,42)(H2,34,35,36,37,38)
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n/an/a 88n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122454
PNG
(CHEMBL3622489)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(Cl)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C31H33ClN6O3/c1-5-38(25-8-6-7-20(2)15-25)28(39)22-11-9-21(10-12-22)18-33-30-34-29(32)35-31(36-30)37-14-13-23-16-26(40-3)27(41-4)17-24(23)19-37/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H,33,34,35,36)
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n/an/a 102n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091690
PNG
(CHEMBL3582355)
Show SMILES COc1ccc(cn1)-c1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)c1
Show InChI InChI=1S/C22H21N5O3S2/c1-15-25-26-22(31-15)27-32(28,29)20-9-7-19(8-10-20)23-13-16-4-3-5-17(12-16)18-6-11-21(30-2)24-14-18/h3-12,14,23H,13H2,1-2H3,(H,26,27)
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n/an/a 102n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 149n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122496
PNG
(CHEMBL3622497)
Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(NCc3ccc(OC)c(OC)c3)n2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C29H32N6O3/c1-5-35(24-8-6-7-20(2)15-24)27(36)23-12-9-21(10-13-23)17-30-28-32-19-33-29(34-28)31-18-22-11-14-25(37-3)26(16-22)38-4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,31,32,33,34)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122457
PNG
(CHEMBL3622486)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCc3ccco3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C37H41N7O4/c1-5-44(30-9-6-8-25(2)20-30)34(45)27-13-11-26(12-14-27)23-39-36-40-35(38-17-15-31-10-7-19-48-31)41-37(42-36)43-18-16-28-21-32(46-3)33(47-4)22-29(28)24-43/h6-14,19-22H,5,15-18,23-24H2,1-4H3,(H2,38,39,40,41,42)
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n/an/a 163n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122488
PNG
(CHEMBL3622479)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(Nc3ccccc3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C37H39N7O3/c1-5-44(31-13-9-10-25(2)20-31)34(45)27-16-14-26(15-17-27)23-38-35-40-36(39-30-11-7-6-8-12-30)42-37(41-35)43-19-18-28-21-32(46-3)33(47-4)22-29(28)24-43/h6-17,20-22H,5,18-19,23-24H2,1-4H3,(H2,38,39,40,41,42)
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n/an/a 181n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091692
PNG
(CHEMBL3582357)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)
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n/an/a 199n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122456
PNG
(CHEMBL3622487)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NC3CCCCC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C37H45N7O3/c1-5-44(31-13-9-10-25(2)20-31)34(45)27-16-14-26(15-17-27)23-38-35-40-36(39-30-11-7-6-8-12-30)42-37(41-35)43-19-18-28-21-32(46-3)33(47-4)22-29(28)24-43/h9-10,13-17,20-22,30H,5-8,11-12,18-19,23-24H2,1-4H3,(H2,38,39,40,41,42)
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n/an/a 284n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122494
PNG
(CHEMBL3622495)
Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(n2)N2CCc3ccc(F)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C29H29FN6O/c1-3-36(26-6-4-5-20(2)15-26)27(37)23-9-7-21(8-10-23)17-31-28-32-19-33-29(34-28)35-14-13-22-11-12-25(30)16-24(22)18-35/h4-12,15-16,19H,3,13-14,17-18H2,1-2H3,(H,31,32,33,34)
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n/an/a 333n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
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