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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM50463561'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463561
PNG
(CHEMBL4238297)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1C)-c1ccc(C(N)=O)c2[nH]c3CC(CCc3c12)C(C)(C)O
Show InChI InChI=1S/C29H36N4O3/c1-17-19(8-6-9-23(17)31-25(34)10-7-15-33(4)5)20-13-14-22(28(30)35)27-26(20)21-12-11-18(29(2,3)36)16-24(21)32-27/h6-10,13-14,18,32,36H,11-12,15-16H2,1-5H3,(H2,30,35)(H,31,34)/b10-7+
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.820n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled ...


Bioorg Med Chem Lett 28: 3080-3084 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.041
BindingDB Entry DOI: 10.7270/Q2NZ8B9C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463561
PNG
(CHEMBL4238297)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1C)-c1ccc(C(N)=O)c2[nH]c3CC(CCc3c12)C(C)(C)O
Show InChI InChI=1S/C29H36N4O3/c1-17-19(8-6-9-23(17)31-25(34)10-7-15-33(4)5)20-13-14-22(28(30)35)27-26(20)21-12-11-18(29(2,3)36)16-24(21)32-27/h6-10,13-14,18,32,36H,11-12,15-16H2,1-5H3,(H2,30,35)(H,31,34)/b10-7+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay


Bioorg Med Chem Lett 28: 3080-3084 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.041
BindingDB Entry DOI: 10.7270/Q2NZ8B9C
More data for this
Ligand-Target Pair