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Compile Data Set for Download or QSAR

Found 938 hits with Last Name = 'goldstein' and Initial = 'd'   
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
VEGF-receptor 2 and Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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1.30n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
VEGF-receptor 2 and Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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1.60n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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2.20n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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5.80n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50418610
PNG
(GW-856553 | GW856553X | LOSMAPIMOD)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC(C)(C)C)C(=O)NC1CC1
Show InChI InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
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7.90n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50418610
PNG
(GW-856553 | GW856553X | LOSMAPIMOD)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC(C)(C)C)C(=O)NC1CC1
Show InChI InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
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25n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38beta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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73n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
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
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192818
PNG
(US9187487, 83)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)C(=O)N4CCNCC4)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C24H26N8O2/c1-15(2)29-23(33)19-13-27-22-21(19)31-20(14-28-22)30-18-5-3-16(4-6-18)11-17(12-25)24(34)32-9-7-26-8-10-32/h3-6,11,13-15,26H,7-10H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)/b17-11+
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n/an/a 0.200n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192804
PNG
(US9187487, 64)
Show SMILES CN1CCN(CC1)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C#N |w:10.11|
Show InChI InChI=1S/C26H29N7O2/c1-26(2,3)23(34)20-15-28-24-22(20)31-21(16-29-24)30-19-7-5-17(6-8-19)13-18(14-27)25(35)33-11-9-32(4)10-12-33/h5-8,13,15-16H,9-12H2,1-4H3,(H,28,29)(H,30,31)/b18-13+
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n/an/a 0.200n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192799
PNG
(US9187487, 50)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)C(=O)N(C)C)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C22H23N7O2/c1-13(2)26-21(30)17-11-24-20-19(17)28-18(12-25-20)27-16-7-5-14(6-8-16)9-15(10-23)22(31)29(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,30)(H,27,28)/b15-9+
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n/an/a 0.200n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192809
PNG
(US9187487, 71)
Show SMILES CN(C)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cc1)C#N |w:6.6|
Show InChI InChI=1S/C23H25N7O2/c1-23(2,3)29-21(31)17-12-25-20-19(17)28-18(13-26-20)27-16-8-6-14(7-9-16)10-15(11-24)22(32)30(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)(H,29,31)/b15-10+
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n/an/a 0.200n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238808
PNG
(CHEMBL4102642)
Show SMILES CCN1CCN(CCNc2ncc3cc(-c4cc(OC)cc(OC)c4Cl)c(=O)n(CCc4ccc(NC(=O)C=C)cc4)c3n2)CC1
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n/an/a 0.200n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388189
PNG
(CHEMBL2057918)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of BTK by TR-FRET based competitive assay


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197250
PNG
(US9090621, 85A | US9572811, Example 41A)
Show SMILES CCNC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r,w:6.5|
Show InChI InChI=1/C31H33FN8O2/c1-4-37-31(2,3)16-20(17-33)30(41)39-14-8-9-21(39)18-40-29-26(28(34)35-19-36-29)27(38-40)24-13-12-23(15-25(24)32)42-22-10-6-5-7-11-22/h5-7,10-13,15-16,19,21,37H,4,8-9,14,18H2,1-3H3,(H2,34,35,36)/b20-16+/t21-/s2
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n/an/a 0.400n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192803
PNG
(US9187487, 62)
Show SMILES CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)C(=O)N4CCC4)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C24H24N6O2/c1-24(2,3)21(31)18-13-26-22-20(18)29-19(14-27-22)28-17-7-5-15(6-8-17)11-16(12-25)23(32)30-9-4-10-30/h5-8,11,13-14H,4,9-10H2,1-3H3,(H,26,27)(H,28,29)/b16-11+
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n/an/a 0.400n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197248
PNG
(US9090621, 84B)
Show SMILES CN(C)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r,w:6.5|
Show InChI InChI=1/C31H33FN8O2/c1-31(2,38(3)4)16-20(17-33)30(41)39-14-8-9-21(39)18-40-29-26(28(34)35-19-36-29)27(37-40)24-13-12-23(15-25(24)32)42-22-10-6-5-7-11-22/h5-7,10-13,15-16,19,21H,8-9,14,18H2,1-4H3,(H2,34,35,36)/b20-16+/t21-/s2
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n/an/a 0.400n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192802
PNG
(US9187487, 60)
Show SMILES CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)C(N)=O)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C21H20N6O2/c1-21(2,3)18(28)15-10-24-20-17(15)27-16(11-25-20)26-14-6-4-12(5-7-14)8-13(9-22)19(23)29/h4-8,10-11H,1-3H3,(H2,23,29)(H,24,25)(H,26,27)/b13-8+
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n/an/a 0.400n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
VEGF-receptor 2 and Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287008
PNG
(8-(2-((1-acryloylazetidin-3-yl)oxy)ethyl)-6-(2,6-d...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CN(C3)C(=O)C=C)c2n1 |(-6.94,-1.38,;-6.94,.16,;-5.61,.93,;-5.61,2.47,;-4.28,3.24,;-2.94,2.47,;-1.61,3.24,;-.28,2.47,;1.06,3.24,;1.06,4.78,;-.28,5.55,;2.39,5.55,;2.39,7.09,;1.06,7.86,;3.72,4.78,;3.72,3.24,;5.06,2.47,;6.39,3.24,;2.39,2.47,;2.39,.93,;-.28,.93,;1.06,.16,;-1.61,.16,;-1.61,-1.38,;-.28,-2.15,;-.28,-3.69,;1.06,-4.46,;1.46,-5.95,;2.94,-5.55,;2.55,-4.06,;4.28,-6.32,;4.28,-7.86,;5.61,-5.55,;6.94,-6.32,;-2.94,.93,;-4.28,.16,)|
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n/an/a 0.400n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
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
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192807
PNG
(US9187487, 69)
Show SMILES CN(C)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c(F)c1)C#N |w:6.6|
Show InChI InChI=1S/C23H23FN6O2/c1-23(2,3)20(31)15-11-26-21-19(15)29-18(12-27-21)28-17-7-6-13(9-16(17)24)8-14(10-25)22(32)30(4)5/h6-9,11-12H,1-5H3,(H,26,27)(H,28,29)/b14-8+
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n/an/a 0.5n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BLK


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
VEGF-receptor 2 and Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197275
PNG
(US9090621, 27B | US9572811, Example 34)
Show SMILES Nc1ncnc2n(C[C@@H]3CCCN3C(=O)C(=CC3CC3)C#N)nc(-c3ccc(Oc4ccccc4)cc3F)c12 |r,w:16.17|
Show InChI InChI=1/C29H26FN7O2/c1-32-24(14-18-9-10-18)29(38)36-13-5-6-19(36)16-37-28-25(27(31)33-17-34-28)26(35-37)22-12-11-21(15-23(22)30)39-20-7-3-2-4-8-20/h2-4,7-8,11-12,14-15,17-19H,5-6,9-10,13,16H2,(H2,31,33,34)/b24-14+/t19-/s2
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n/an/a 0.600n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
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
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192816
PNG
(US9187487, 81)
Show SMILES CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)S(C)(=O)=O)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C21H21N5O3S/c1-21(2,3)19(27)16-11-23-20-18(16)26-17(12-24-20)25-14-7-5-13(6-8-14)9-15(10-22)30(4,28)29/h5-9,11-12H,1-4H3,(H,23,24)(H,25,26)/b15-9-
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n/an/a 0.600n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197225
PNG
(US9090621, 188 | US9572811, Example 188)
Show SMILES C[C@H](Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)NC(=O)C(=CC(C)(C)N)C#N |r,w:31.35|
Show InChI InChI=1/C27H27FN8O2/c1-16(34-26(37)17(13-29)12-27(2,3)31)14-36-25-22(24(30)32-15-33-25)23(35-36)20-10-9-19(11-21(20)28)38-18-7-5-4-6-8-18/h4-12,15-16H,14,31H2,1-3H3,(H,34,37)(H2,30,32,33)/b17-12+/t16-/s2
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n/an/a 0.700n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192815
PNG
(US9187487, 80)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)C(=O)N4CCOCC4)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C24H25N7O3/c1-15(2)28-23(32)19-13-26-22-21(19)30-20(14-27-22)29-18-5-3-16(4-6-18)11-17(12-25)24(33)31-7-9-34-10-8-31/h3-6,11,13-15H,7-10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30)/b17-11+
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n/an/a 0.700n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388185
PNG
(CHEMBL2057919)
Show SMILES Cc1c(cccc1-n1cnc2ccc(F)cc2c1=O)-c1ccc(C(N)=O)c2[nH]c3cc(ccc3c12)C(O)CO
Show InChI InChI=1S/C30H23FN4O4/c1-15-18(3-2-4-25(15)35-14-33-23-10-6-17(31)12-22(23)30(35)39)19-8-9-21(29(32)38)28-27(19)20-7-5-16(26(37)13-36)11-24(20)34-28/h2-12,14,26,34,36-37H,13H2,1H3,(H2,32,38)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BTK by enzymatic assay


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286381
PNG
(8-(2-((1-acryloylpiperidin-3-yl)oxy)ethyl)-6-(2,6-...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CCCN(C3)C(=O)C=C)c2n1 |(-6.67,,;-6.67,1.54,;-5.33,2.31,;-5.33,3.85,;-4,4.62,;-2.67,3.85,;-1.33,4.62,;,3.85,;1.33,4.62,;1.33,6.16,;,6.93,;2.67,6.93,;2.67,8.47,;4,9.24,;4,6.16,;4,4.62,;5.33,3.85,;6.67,4.62,;2.67,3.85,;2.67,2.31,;,2.31,;1.33,1.54,;-1.33,1.54,;-1.33,,;,-.77,;,-2.31,;1.33,-3.08,;2.67,-2.31,;4,-3.08,;4,-4.62,;2.67,-5.39,;1.33,-4.62,;2.67,-6.93,;1.33,-7.7,;4,-7.7,;4,-9.24,;-2.67,2.31,;-4,1.54,)|
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238813
PNG
(CHEMBL4083740)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCCNC(=O)C=C)c2n1 |(28.89,-34.94,;28.89,-33.4,;30.23,-32.63,;30.23,-31.09,;31.56,-30.32,;32.89,-31.08,;34.23,-30.3,;35.57,-31.08,;36.9,-30.32,;36.9,-28.79,;35.56,-28.02,;38.23,-28.02,;38.23,-26.48,;39.56,-25.71,;39.57,-28.79,;39.56,-30.33,;40.9,-31.11,;42.23,-30.34,;38.23,-31.1,;38.22,-32.64,;35.56,-32.63,;36.89,-33.4,;34.22,-33.4,;34.22,-34.94,;35.55,-35.71,;35.54,-37.25,;36.88,-38.03,;36.87,-39.57,;38.2,-40.34,;39.54,-39.57,;38.2,-41.88,;39.53,-42.65,;32.89,-32.63,;31.56,-33.4,)|
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n/an/a 0.700n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197220
PNG
(BDBM197237 | US9090621, 95B | US9572811, Example 9...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCOCC1 |r,w:3.2|
Show InChI InChI=1/C33H35FN8O3/c1-33(2,40-13-15-44-16-14-40)18-22(19-35)32(43)41-12-6-7-23(41)20-42-31-28(30(36)37-21-38-31)29(39-42)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H2,36,37,38)/b22-18+/t23-/s2
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n/an/a 0.700n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192805
PNG
(US9187487, 66)
Show SMILES CN(C)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1F)C#N |w:6.6|
Show InChI InChI=1S/C23H23FN6O2/c1-23(2,3)20(31)16-11-26-21-19(16)29-18(12-27-21)28-15-7-6-13(17(24)9-15)8-14(10-25)22(32)30(4)5/h6-9,11-12H,1-5H3,(H,26,27)(H,28,29)/b14-8+
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n/an/a 0.700n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238811
PNG
(CHEMBL4073347)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NC(CO)CO)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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n/an/a 0.800n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
VEGF-receptor 2 and Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238823
PNG
(CHEMBL4086567)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NCCN3CCN(C)CC3)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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n/an/a 0.800n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BMX


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192808
PNG
(US9187487, 70)
Show SMILES CN(C)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cn1)C#N |w:6.6|
Show InChI InChI=1S/C22H23N7O2/c1-22(2,3)19(30)16-11-25-20-18(16)28-17(12-26-20)27-15-7-6-14(24-10-15)8-13(9-23)21(31)29(4)5/h6-8,10-12H,1-5H3,(H,25,26)(H,27,28)/b13-8+
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n/an/a 0.900n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197262
PNG
(US9090621, 162A | US9572811, Example 162A)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc12)N1CCOCC1 |r,w:3.2|
Show InChI InChI=1/C33H33F3N8O3/c1-33(2,43-12-14-46-15-13-43)17-25(38-3)32(45)42-11-5-6-20(18-42)44-31-27(30(37)39-19-40-31)29(41-44)22-10-9-21(16-24(22)35)47-26-8-4-7-23(34)28(26)36/h4,7-10,16-17,19-20H,5-6,11-15,18H2,1-2H3,(H2,37,39,40)/b25-17-/t20-/s2
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n/an/a 0.900n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431385
PNG
(CHEMBL2346686)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C20H20F2N6O2/c1-20(2,3)26-18(29)12-8-23-17-16(12)25-13(9-24-17)15-11-7-10(30-19(21)22)5-6-14(11)28(4)27-15/h5-9,19H,1-4H3,(H,23,24)(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396629
PNG
(CHEMBL2171940)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(CC3)C(C)(C)C)n(C)c2n1
Show InChI InChI=1S/C28H39N9O/c1-6-22-29-20-9-7-8-10-21(20)37(22)27-31-25-24(26(32-27)35-15-17-38-18-16-35)30-23(33(25)5)19-34-11-13-36(14-12-34)28(2,3)4/h7-10H,6,11-19H2,1-5H3
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay


J Med Chem 55: 7686-95 (2012)


Article DOI: 10.1021/jm300717c
BindingDB Entry DOI: 10.7270/Q2DB8302
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM15773
PNG
((2S)-1-({4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]py...)
Show SMILES C[C@H](O)CNc1cc(ccn1)-c1[nH]c2cccnc2c1-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19FN4O/c1-13(27)12-25-18-11-15(8-10-23-18)20-19(14-4-6-16(22)7-5-14)21-17(26-20)3-2-9-24-21/h2-11,13,26-27H,12H2,1H3,(H,23,25)/t13-/m0/s1
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n/an/a 1n/an/an/an/a7.430



Roche Palo Alto LLC



Assay Description
Inhibition of human recombinant active p38alpha MAP kinase was tested by measuring the incorporation of 33P from gamma-[33P] ATP into myelin basic pr...


J Med Chem 46: 4702-13 (2003)


Article DOI: 10.1021/jm0301787
BindingDB Entry DOI: 10.7270/Q2ZG6QHT
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192801
PNG
(US9187487, 57)
Show SMILES CN(C)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C#N |w:6.6|
Show InChI InChI=1S/C23H24N6O2/c1-23(2,3)20(30)17-12-25-21-19(17)28-18(13-26-21)27-16-8-6-14(7-9-16)10-15(11-24)22(31)29(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)/b15-10+
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n/an/a 1n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192806
PNG
(US9187487, 68)
Show SMILES CN(C)C(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1Cl)C#N |w:6.6|
Show InChI InChI=1S/C23H23ClN6O2/c1-23(2,3)20(31)16-11-26-21-19(16)29-18(12-27-21)28-15-7-6-13(17(24)9-15)8-14(10-25)22(32)30(4)5/h6-9,11-12H,1-5H3,(H,26,27)(H,28,29)/b14-8+
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n/an/a 1n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192811
PNG
(US9187487, 76)
Show SMILES CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(C=C(C#N)C(=O)N4CCCCC4)cc3)nc12 |w:18.17|
Show InChI InChI=1S/C26H28N6O2/c1-26(2,3)23(33)20-15-28-24-22(20)31-21(16-29-24)30-19-9-7-17(8-10-19)13-18(14-27)25(34)32-11-5-4-6-12-32/h7-10,13,15-16H,4-6,11-12H2,1-3H3,(H,28,29)(H,30,31)/b18-13+
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n/an/a 1n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
JAK3 (aa 781-1124)


(Homo sapiens (Human))
BDBM192812
PNG
(US9187487, 77)
Show SMILES CCNC(=O)C(=Cc1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C#N |w:6.6|
Show InChI InChI=1S/C23H24N6O2/c1-5-25-22(31)15(11-24)10-14-6-8-16(9-7-14)28-18-13-27-21-19(29-18)17(12-26-21)20(30)23(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,25,31)(H,26,27)(H,28,29)/b15-10+
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n/an/a 1n/an/an/an/a7.5-248.15



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
Phosphorylation of the appropriate peptide substrate (fluorescently labeled Srctide) by recombinant JAK3 (catalytic domain, aa 781-1124) was measured...


US Patent US9187487 (2015)


BindingDB Entry DOI: 10.7270/Q2K936B3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM197182
PNG
(US9090621, 5)
Show SMILES COc1cc(ccc1Oc1ccc(Cl)c(Cl)c1)-c1nn(C2CCCN(C2)C(=O)C(=CC2CC2)C#N)c2ncnc(N)c12 |w:29.32|
Show InChI InChI=1/C31H31Cl2N7O3/c1-31(2,3)15-23(35-4)30(41)39-12-6-7-19(16-39)40-29-26(28(34)36-17-37-29)27(38-40)18-8-11-24(25(13-18)42-5)43-20-9-10-21(32)22(33)14-20/h8-11,13-15,17,19H,6-7,12,16H2,1-3,5H3,(H2,34,36,37)/b23-15-
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n/an/a 1n/an/an/an/an/a25



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)


BindingDB Entry DOI: 10.7270/Q27M06QW
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287067
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCN(C)C3CN(C3)C(=O)C=C)c2n1 |(-6.94,-1.38,;-6.94,.16,;-5.61,.93,;-5.61,2.47,;-4.28,3.24,;-2.94,2.47,;-1.61,3.24,;-.28,2.47,;1.06,3.24,;1.06,4.78,;-.28,5.55,;2.39,5.55,;2.39,7.09,;1.06,7.86,;3.72,4.78,;3.72,3.24,;5.06,2.47,;6.39,3.24,;2.39,2.47,;2.39,.93,;-.28,.93,;1.06,.16,;-1.61,.16,;-1.61,-1.38,;-.28,-2.15,;-.28,-3.69,;-1.61,-4.46,;1.06,-4.46,;1.46,-5.95,;2.94,-5.55,;2.55,-4.06,;4.28,-6.32,;4.28,-7.86,;5.61,-5.55,;6.94,-6.32,;-2.94,.93,;-4.28,.16,)|
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238810
PNG
(CHEMBL4092456)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NCCO)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
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