Found 4 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50399459' 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)) | BDBM50399459
(CHEMBL2179805)Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Covalent inhibition of ITK in presence of 5 uM ATP |
J Med Chem 55: 10047-63 (2012)
Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50399459
(CHEMBL2179805)Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Covalent inhibition of ITK in presence of 1 mM ATP |
J Med Chem 55: 10047-63 (2012)
Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50399459
(CHEMBL2179805)Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before... |
J Med Chem 55: 10047-63 (2012)
Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50399459
(CHEMBL2179805)Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C |r| Show InChI InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 a... |
J Med Chem 55: 10047-63 (2012)
Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD |
More data for this Ligand-Target Pair | |