Found 1185 hits with Last Name = 'barker' and Initial = 'j' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50086681
(CHEMBL3426309)Show SMILES [H][C@]12Cc3c(C[C@@]1(C)C2(F)F)[nH]nc3C(=O)Nc1cnn(c1)[C@H](c1ccccc1)[C@@]1([H])CCCCS1(=O)=O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50015266
(CHEMBL3263053)Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037076
(CHEMBL3355737)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.82,-31.11,;11.83,-29.57,;13.16,-28.8,;13.17,-27.26,;11.84,-26.5,;10.5,-27.26,;10.5,-28.8,;11.83,-24.96,;10.5,-24.19,;9.16,-24.96,;7.83,-24.19,;7.83,-22.65,;9.16,-21.88,;9.15,-20.34,;10.49,-19.56,;11.9,-20.19,;12.93,-19.05,;12.15,-17.72,;10.65,-18.04,;14.46,-19.19,;15.24,-20.52,;16.74,-20.2,;16.9,-18.67,;15.49,-18.04,;10.49,-22.64,;6.49,-24.96,;7.25,-26.29,;5.72,-26.28,;5.16,-24.19,;5.17,-22.65,;3.84,-21.88,;2.5,-22.65,;2.51,-24.2,;3.84,-24.96,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50086604
(CHEMBL3426308)Show SMILES [H][C@@]12C[C@]1(C)Cc1[nH]nc(C(=O)Nc3cnn(c3)[C@@H](C3CCS(=O)(=O)CC3)c3ccccc3)c1C2 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50022940
(CHEMBL3298373)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037066
(CHEMBL3355728)Show SMILES Cc1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)s1 |r,wU:12.11,wD:15.15,(26,-11.56,;24.47,-11.4,;23.69,-10.07,;22.19,-10.39,;22.03,-11.92,;20.69,-12.69,;20.7,-14.23,;19.37,-15,;19.37,-16.55,;20.7,-17.32,;22.04,-16.55,;23.37,-17.31,;23.38,-18.85,;24.71,-19.61,;24.7,-21.15,;23.37,-21.92,;23.37,-23.46,;22.04,-21.15,;22.04,-19.62,;22.03,-15,;18.03,-17.31,;18.79,-18.64,;17.26,-18.64,;16.7,-16.54,;16.71,-15,;15.38,-14.23,;14.04,-15,;14.05,-16.55,;15.38,-17.31,;23.44,-12.55,)| 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- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50086676
(CHEMBL3426304)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3426307)Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3426305)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1 |r,wU:19.22,(6.24,-16.51,;7.44,-16.22,;7.85,-15.06,;8.94,-15.9,;10,-17.05,;9.51,-18.51,;8.01,-18.84,;6.96,-17.71,;7.86,-20.36,;9.28,-20.98,;10.28,-19.84,;11.81,-20,;12.53,-19,;12.44,-21.4,;13.97,-21.56,;14.72,-22.89,;16.23,-22.57,;16.38,-21.03,;14.97,-20.41,;17.71,-20.26,;17.71,-18.72,;19.04,-17.95,;19.04,-16.41,;17.7,-15.64,;17.7,-14.41,;16.37,-16.42,;16.38,-17.96,;19.05,-21.03,;20.38,-20.26,;21.72,-21.03,;21.72,-22.57,;20.38,-23.34,;19.05,-22.57,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3426303)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3426303)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3426305)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1 |r,wU:19.22,(6.24,-16.51,;7.44,-16.22,;7.85,-15.06,;8.94,-15.9,;10,-17.05,;9.51,-18.51,;8.01,-18.84,;6.96,-17.71,;7.86,-20.36,;9.28,-20.98,;10.28,-19.84,;11.81,-20,;12.53,-19,;12.44,-21.4,;13.97,-21.56,;14.72,-22.89,;16.23,-22.57,;16.38,-21.03,;14.97,-20.41,;17.71,-20.26,;17.71,-18.72,;19.04,-17.95,;19.04,-16.41,;17.7,-15.64,;17.7,-14.41,;16.37,-16.42,;16.38,-17.96,;19.05,-21.03,;20.38,-20.26,;21.72,-21.03,;21.72,-22.57,;20.38,-23.34,;19.05,-22.57,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50037077
(CHEMBL3355738)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.39,-31.95,;26.39,-30.41,;27.73,-29.64,;27.73,-28.09,;26.4,-27.34,;25.06,-28.1,;25.06,-29.63,;26.4,-25.8,;25.06,-25.03,;23.73,-25.8,;22.39,-25.03,;22.39,-23.48,;23.72,-22.71,;23.72,-21.17,;25.05,-20.4,;26.46,-21.03,;27.49,-19.88,;26.71,-18.55,;25.21,-18.88,;29.01,-20.04,;29.64,-21.44,;31.16,-21.6,;32.07,-20.36,;31.44,-18.95,;29.91,-18.79,;25.06,-23.48,;21.05,-25.79,;21.81,-27.12,;20.28,-27.12,;19.72,-25.03,;19.73,-23.49,;18.4,-22.72,;17.07,-23.49,;17.07,-25.03,;18.4,-25.8,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50086680
(CHEMBL3426306)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CS(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50022932
(CHEMBL3298371)Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022934
(CHEMBL3298375)Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022927
(CHEMBL3298370)Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50086669
(CHEMBL3426301)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1 |r| Show InChI InChI=1S/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50086669
(CHEMBL3426301)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1 |r| Show InChI InChI=1S/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50015271
(CHEMBL3263036)Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1 Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022929
(CHEMBL3298376)Show SMILES CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C24H31ClN6O/c1-24(2)10-8-19-20(13-24)28-29-22(19)23(32)27-18-14-26-31(15-18)21(9-11-30(3)4)16-6-5-7-17(25)12-16/h5-7,12,14-15,21H,8-11,13H2,1-4H3,(H,27,32)(H,28,29)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037070
(CHEMBL3355732)Show SMILES COc1ccc(cc1)-c1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:18.18,wD:21.22,(12.08,-20.69,;11.44,-19.28,;9.91,-19.13,;9.01,-20.38,;7.48,-20.22,;6.85,-18.81,;7.74,-17.57,;9.27,-17.72,;5.32,-18.66,;4.29,-19.8,;2.88,-19.17,;1.55,-19.95,;1.55,-21.49,;.22,-22.26,;.22,-23.8,;1.55,-24.57,;2.89,-23.8,;4.23,-24.57,;4.23,-26.11,;5.56,-26.87,;5.56,-28.41,;4.22,-29.18,;4.22,-30.72,;2.89,-28.41,;2.89,-26.87,;2.89,-22.25,;-1.12,-24.57,;-.36,-25.9,;-1.9,-25.89,;-2.45,-23.8,;-2.45,-22.26,;-3.78,-21.49,;-5.12,-22.26,;-5.1,-23.81,;-3.78,-24.57,;3.04,-17.65,;4.54,-17.32,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50037074
(CHEMBL3355736)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.41,-16.6,;26.41,-15.06,;27.75,-14.29,;27.75,-12.74,;26.42,-11.99,;25.08,-12.75,;25.08,-14.28,;26.42,-10.45,;25.08,-9.68,;23.75,-10.45,;22.41,-9.68,;22.41,-8.14,;23.74,-7.36,;23.74,-5.82,;25.07,-5.05,;26.48,-5.68,;27.51,-4.53,;26.74,-3.2,;25.23,-3.53,;29.04,-4.69,;30.01,-5.89,;31.2,-4.92,;30.23,-3.72,;25.08,-8.13,;21.07,-10.45,;21.83,-11.78,;20.3,-11.77,;19.74,-9.68,;19.75,-8.14,;18.42,-7.37,;17.09,-8.14,;17.09,-9.68,;18.42,-10.45,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM92862
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1 Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | -50.1 | 3.90 | n/a | n/a | n/a | n/a | n/a | 25 |
Pfizer
| Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m... |
Biochemistry 49: 8488-98 (2010)
Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037071
(CHEMBL3355733)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(F)cc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(22.41,-30.72,;22.41,-29.18,;23.75,-28.41,;23.75,-26.87,;22.42,-26.11,;21.08,-26.87,;21.08,-28.41,;22.42,-24.57,;21.08,-23.8,;19.75,-24.57,;18.41,-23.8,;18.41,-22.26,;19.74,-21.49,;19.74,-19.95,;21.07,-19.17,;22.48,-19.8,;23.51,-18.66,;22.74,-17.32,;21.23,-17.65,;25.04,-18.81,;25.67,-20.22,;27.2,-20.38,;28.1,-19.13,;29.63,-19.28,;27.46,-17.72,;25.94,-17.57,;21.08,-22.25,;17.07,-24.57,;17.83,-25.9,;16.3,-25.89,;15.74,-23.8,;15.75,-22.26,;14.42,-21.49,;13.09,-22.26,;13.09,-23.81,;14.42,-24.57,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50037068
(CHEMBL3355730)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccccc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(6.57,-15.01,;6.58,-13.47,;7.91,-12.7,;7.92,-11.16,;6.59,-10.4,;5.25,-11.16,;5.25,-12.7,;6.58,-8.86,;5.25,-8.09,;3.91,-8.86,;2.58,-8.09,;2.58,-6.55,;3.91,-5.78,;3.9,-4.24,;5.23,-3.46,;6.65,-4.09,;7.68,-2.95,;6.9,-1.62,;5.4,-1.94,;9.21,-3.1,;9.83,-4.51,;11.37,-4.67,;12.27,-3.42,;11.63,-2.01,;10.1,-1.86,;5.24,-6.54,;1.24,-8.86,;2,-10.19,;.47,-10.18,;-.1,-8.09,;-.09,-6.55,;-1.42,-5.78,;-2.76,-6.55,;-2.75,-8.1,;-1.42,-8.86,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 |
3D Structure (crystal) |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM92862
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1 Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | 9.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer
| Assay Description
The mTOR activity was determined by measuring the amount of [gamma-33 P] phosphae from ATP incorporated in the substrate protein. |
Biochemistry 49: 8488-98 (2010)
Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50086667
(CHEMBL3426302)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50086667
(CHEMBL3426302)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1 |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50022931
(CHEMBL3298369)Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037063
(CHEMBL3355726)Show SMILES Cc1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:11.10,wD:14.14,(15.1,-16.36,;13.56,-16.21,;12.54,-17.35,;11.12,-16.72,;9.79,-17.5,;9.8,-19.04,;8.47,-19.81,;8.46,-21.35,;9.8,-22.12,;11.14,-21.35,;12.47,-22.12,;12.47,-23.66,;13.81,-24.42,;13.8,-25.96,;12.47,-26.73,;12.46,-28.27,;11.13,-25.96,;11.14,-24.42,;11.13,-19.8,;7.12,-22.12,;7.89,-23.45,;6.35,-23.44,;5.8,-21.35,;5.81,-19.81,;4.48,-19.04,;3.14,-19.81,;3.14,-21.36,;4.48,-22.12,;11.28,-15.2,;12.79,-14.88,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50442147
(CHEMBL2441269)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccccc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50022933
(CHEMBL3298288)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O/c1-20(2)9-8-16-17(10-20)23-24-18(16)19(26)22-15-11-21-25(13-15)12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022933
(CHEMBL3298288)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O/c1-20(2)9-8-16-17(10-20)23-24-18(16)19(26)22-15-11-21-25(13-15)12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50037069
(CHEMBL3355731)Show SMILES COc1cccc(c1)-c1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:18.18,wD:21.22,(24.8,-7.73,;25.7,-6.49,;25.07,-5.08,;25.97,-3.83,;25.33,-2.42,;23.81,-2.27,;22.91,-3.52,;23.54,-4.92,;21.38,-3.36,;20.35,-4.51,;18.94,-3.88,;17.61,-4.65,;17.61,-6.19,;16.28,-6.96,;16.28,-8.51,;17.62,-9.28,;18.95,-8.5,;20.29,-9.27,;20.29,-10.81,;21.62,-11.57,;21.62,-13.11,;20.28,-13.88,;20.28,-15.42,;18.95,-13.11,;18.95,-11.58,;18.95,-6.95,;14.94,-9.27,;15.7,-10.6,;14.17,-10.6,;13.61,-8.5,;13.62,-6.96,;12.29,-6.19,;10.96,-6.96,;10.96,-8.51,;12.29,-9.27,;19.1,-2.35,;20.61,-2.03,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50022930
(CHEMBL3298374)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50022930
(CHEMBL3298374)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022937
(CHEMBL3298293)Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037067
(CHEMBL3355729)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2nc3ccccc3s2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.37,-36.31,;11.37,-34.77,;12.71,-34,;12.71,-32.45,;11.38,-31.69,;10.04,-32.46,;10.04,-33.99,;11.38,-30.15,;10.04,-29.39,;8.7,-30.16,;7.37,-29.39,;7.37,-27.84,;8.7,-27.07,;8.7,-25.53,;10.03,-24.76,;10.19,-23.23,;11.7,-22.91,;12.46,-21.58,;13.99,-21.57,;14.77,-22.9,;14,-24.24,;12.47,-24.24,;11.44,-25.39,;10.04,-27.84,;6.03,-30.15,;6.79,-31.48,;5.26,-31.48,;4.7,-29.39,;4.71,-27.85,;3.38,-27.07,;2.04,-27.84,;2.05,-29.39,;3.38,-30.16,)| Show InChI InChI=1S/C24H24N4O3S2/c29-17-12-10-16(11-13-17)25-22-14-19(33(30,31)18-6-2-1-3-7-18)15-23(27-22)28-24-26-20-8-4-5-9-21(20)32-24/h1-9,14-17,29H,10-13H2,(H2,25,26,27,28)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM17786
((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...)Show SMILES CN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N |r,c:38| Show InChI InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human BACE1 |
Bioorg Med Chem Lett 20: 5329-33 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.089
BindingDB Entry DOI: 10.7270/Q2VQ32W7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022893
(CHEMBL3298286)Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1 Show InChI InChI=1S/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022893
(CHEMBL3298286)Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1 Show InChI InChI=1S/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50022976
(CHEMBL3298291)Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CC3)CCc12 Show InChI InChI=1S/C20H21N5O/c26-19(18-16-6-7-20(8-9-20)10-17(16)23-24-18)22-15-11-21-25(13-15)12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2,(H,22,26)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037065
(CHEMBL3355727)Show SMILES Cn1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)c1 |r,wU:12.11,wD:15.15,(11.72,-7.94,;10.19,-7.78,;9.41,-6.45,;7.91,-6.78,;7.75,-8.3,;6.42,-9.08,;6.42,-10.61,;5.09,-11.39,;5.09,-12.93,;6.42,-13.7,;7.76,-12.93,;9.1,-13.7,;9.1,-15.24,;10.43,-15.99,;10.43,-17.54,;9.09,-18.31,;9.09,-19.85,;7.76,-17.53,;7.76,-16,;7.75,-11.38,;3.75,-13.69,;4.51,-15.02,;2.98,-15.02,;2.42,-12.93,;2.43,-11.39,;1.1,-10.62,;-.25,-11.39,;-.23,-12.93,;1.1,-13.7,;9.16,-8.93,)| Show InChI InChI=1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 ITK/TSK
(Homo sapiens (Human)) | BDBM50022935
(CHEMBL3298372)Show SMILES CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50015266
(CHEMBL3263053)Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r| 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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 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 | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM25045
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 19 | -44.1 | 38 | n/a | n/a | n/a | n/a | n/a | 25 |
Pfizer
| Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m... |
Biochemistry 49: 8488-98 (2010)
Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50022940
(CHEMBL3298373)Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1 |r| 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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 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 | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM25045
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 20 | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer
| Assay Description
The mTOR activity was determined by measuring the amount of [gamma-33 P] phosphae from ATP incorporated in the substrate protein. |
Biochemistry 49: 8488-98 (2010)
Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037072
(CHEMBL3355734)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(cc2)C(F)(F)F)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(7.54,-17.72,;7.54,-16.18,;8.88,-15.41,;8.88,-13.86,;7.55,-13.11,;6.21,-13.87,;6.21,-15.4,;7.55,-11.57,;6.21,-10.8,;4.88,-11.57,;3.54,-10.8,;3.54,-9.26,;4.87,-8.48,;4.87,-6.94,;6.2,-6.17,;7.61,-6.8,;8.64,-5.65,;7.87,-4.32,;6.36,-4.65,;10.17,-5.81,;10.8,-7.22,;12.33,-7.38,;13.23,-6.13,;12.6,-4.72,;11.07,-4.57,;14.77,-6.28,;15.4,-7.68,;15.67,-5.03,;16.3,-6.28,;6.21,-9.25,;2.2,-11.57,;2.96,-12.9,;1.43,-12.89,;.87,-10.8,;.88,-9.26,;-.45,-8.49,;-1.79,-9.26,;-1.78,-10.8,;-.46,-11.57,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
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