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Compile Data Set for Download or QSAR

Found 2115 hits with Last Name = 'eigenbrot' and Initial = 'c'   
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 alpha isoform


(Homo sapiens (Human))
BDBM50149477
PNG
(CHEMBL3770993 | US8242104, Compound 375)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C21H25N7O2/c1-13(2)28-21(23-12-24-28)16-11-26-8-9-30-18-10-14(5-6-15(18)20(26)25-16)27-7-3-4-17(27)19(22)29/h5-6,10-13,17H,3-4,7-9H2,1-2H3,(H2,22,29)/t17-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK1 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086681
PNG
(CHEMBL3426309)
Show SMILES C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]4CCCCS4(=O)=O)c4ccccc4)c3C[C@@H]1C2(F)F
Show InChI InChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (828-1132) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434787
PNG
(CHEMBL2386635)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
Show InChI InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149553
PNG
(CHEMBL3770306)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CC[C@H]1C(N)=O
Show InChI InChI=1S/C20H23N7O2/c1-12(2)27-20(22-11-23-27)15-10-25-7-8-29-17-9-13(3-4-14(17)19(25)24-15)26-6-5-16(26)18(21)28/h3-4,9-12,16H,5-8H2,1-2H3,(H2,21,28)/t16-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system by mass...


ACS Med Chem Lett 7: 100-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00428
BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399015
PNG
(CHEMBL2178804)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(n1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H13Cl2N7O/c1-25-8-13(15(24-25)10-6-9(18)2-3-12(10)19)22-17(27)11-7-21-26-5-4-14(20)23-16(11)26/h2-8H,1H3,(H2,20,23)(H,22,27)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149482
PNG
(CHEMBL3770709)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C20H24N8O2/c1-12(2)28-20(23-11-24-28)14-10-26-6-7-30-16-8-17(22-9-13(16)19(26)25-14)27-5-3-4-15(27)18(21)29/h8-12,15H,3-7H2,1-2H3,(H2,21,29)/t15-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399014
PNG
(CHEMBL2178805)
Show SMILES Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
Show InChI InChI=1S/C18H16ClN7O/c1-10-3-4-11(19)7-12(10)16-14(9-25(2)24-16)22-18(27)13-8-21-26-6-5-15(20)23-17(13)26/h3-9H,1-2H3,(H2,20,23)(H,22,27)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis


Bioorg Med Chem Lett 24: 2448-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.023
BindingDB Entry DOI: 10.7270/Q2W097G8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037076
PNG
(CHEMBL3355737)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCC2)n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c31-19-12-10-18(11-13-19)26-23-14-21(34(32,33)20-8-2-1-3-9-20)15-24(27-23)28-25-16-22(29-30-25)17-6-4-5-7-17/h1-3,8-9,14-19,31H,4-7,10-13H2,(H3,26,27,28,29,30)/t18-,19-
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0.170n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149548
PNG
(CHEMBL3771364 | US8242104, Compound 436)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(O[C@@H](C)C(N)=O)ccc3-c2n1
Show InChI InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1
Show InChI InChI=1S/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086604
PNG
(CHEMBL3426308)
Show SMILES C[C@]12C[C@H]1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1S/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149483
PNG
(CHEMBL3770325)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N(C)CC(N)=O
Show InChI InChI=1S/C18H22N8O2/c1-11(2)26-18(21-10-22-26)13-8-25-4-5-28-14-6-16(24(3)9-15(19)27)20-7-12(14)17(25)23-13/h6-8,10-11H,4-5,9H2,1-3H3,(H2,19,27)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1S/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK1 (837-1142) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015268
PNG
(CHEMBL3263055)
Show SMILES CC(C)(O)[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1S/C24H23N7O2/c1-24(2,33)22(15-6-4-3-5-7-15)31-14-18(13-27-31)28-23(32)21-19-9-8-16(10-20(19)29-30-21)17-11-25-26-12-17/h3-14,22,33H,1-2H3,(H,25,26)(H,28,32)(H,29,30)/t22-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis


Bioorg Med Chem Lett 24: 2448-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.023
BindingDB Entry DOI: 10.7270/Q2W097G8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK3 kinase domain using FITC-KGGEEEEYFELVKK as substrate by peptide mobility shift assay


J Med Chem 55: 5901-21 (2012)


Article DOI: 10.1021/jm300438j
BindingDB Entry DOI: 10.7270/Q2DV1KZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037066
PNG
(CHEMBL3355728)
Show SMILES Cc1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)s1
Show InChI InChI=1S/C21H24N4O3S2/c1-14-13-22-21(29-14)25-20-12-18(30(27,28)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(26)10-8-15/h2-6,11-13,15-16,26H,7-10H2,1H3,(H2,22,23,24,25)/t15-,16-
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0.270n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99582
PNG
(US8501936, 81)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc3cccc(-c4ccc(cc4)S(C)(=O)=O)n3n2)cc1
Show InChI InChI=1S/C24H26N6O2S/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(13-7-18)33(2,31)32/h3-13H,14-17H2,1-2H3,(H,25,27)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086676
PNG
(CHEMBL3426304)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-34(32,33)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t23-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1S/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1S/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086605
PNG
(CHEMBL3426307)
Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
Show InChI InChI=1S/C20H19F2N5O/c1-19-8-15-14(7-16(19)20(19,21)22)17(26-25-15)18(28)24-13-9-23-27(11-13)10-12-5-3-2-4-6-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,24,28)(H,25,26)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149554
PNG
(CHEMBL3770140)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(OCC(N)=O)ccc3-c2n1
Show InChI InChI=1S/C18H20N6O3/c1-11(2)24-18(20-10-21-24)14-8-23-5-6-26-15-7-12(27-9-16(19)25)3-4-13(15)17(23)22-14/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434806
PNG
(2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-y...)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50149476
PNG
(CHEMBL3770717)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC[C@H]1C(N)=O
Show InChI InChI=1S/C22H27N7O2/c1-14(2)29-22(24-13-25-29)17-12-27-9-10-31-19-11-15(6-7-16(19)21(27)26-17)28-8-4-3-5-18(28)20(23)30/h6-7,11-14,18H,3-5,8-10H2,1-2H3,(H2,23,30)/t18-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


J Med Chem 59: 985-1002 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01483
BindingDB Entry DOI: 10.7270/Q2QF8VRV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50391993
PNG
(CHEMBL2152297)
Show SMILES C[C@@H]1CCN(C[C@@H]1n1cnc2cnc3[nH]ccc3c12)C(=O)CC#N
Show InChI InChI=1S/C17H18N6O/c1-11-4-7-22(15(24)2-5-18)9-14(11)23-10-21-13-8-20-17-12(16(13)23)3-6-19-17/h3,6,8,10-11,14H,2,4,7,9H2,1H3,(H,19,20)/t11-,14+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 55: 5901-21 (2012)


Article DOI: 10.1021/jm300438j
BindingDB Entry DOI: 10.7270/Q2DV1KZX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399019
PNG
(CHEMBL2178801)
Show SMILES COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399016
PNG
(CHEMBL2178803 | US8637526, 225)
Show SMILES Cc1ccc(C)c(c1)-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
Show InChI InChI=1S/C19H19N7O/c1-11-4-5-12(2)13(8-11)17-15(10-25(3)24-17)22-19(27)14-9-21-26-7-6-16(20)23-18(14)26/h4-10H,1-3H3,(H2,20,23)(H,22,27)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434786
PNG
(CHEMBL2386636)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
Show InChI InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244490
PNG
(CHEMBL4102992)
Show SMILES C[C@H]1CN(CCN1C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C35H40FN7O3/c1-22-19-41(11-10-39(22)2)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM111951
PNG
(US8618107, 197)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C34H38FN7O3/c1-38-9-11-40(12-10-38)25-7-8-32(36-19-25)37-28-15-23(20-39(2)33(28)44)26-17-24(35)18-30(27(26)21-43)42-14-13-41-29-6-4-3-5-22(29)16-31(41)34(42)45/h7-8,15-20,43H,3-6,9-14,21H2,1-2H3,(H,36,37)
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0.350n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
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