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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 = 'BDBM400820'   
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))
BDBM400820
PNG
(QL-XII-45 | US10000483, Compound II-13)
Show SMILES Nc1ccc(cn1)-c1ccc2ncc3ccc(=O)n(-c4ccc5CCN(C(=O)C=C)c5c4)c3c2c1
Show InChI InChI=1S/C28H21N5O2/c1-2-26(34)32-12-11-17-3-7-21(14-24(17)32)33-27(35)10-6-20-16-30-23-8-4-18(13-22(23)28(20)33)19-5-9-25(29)31-15-19/h2-10,13-16H,1,11-12H2,(H2,29,31)
PDB
MMDB

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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of BTK autophosphorylation at Y223 in anti-IgM stimulated human MOLM13 cells after 4 hrs by chemiluminescence assay


Eur J Med Chem 137: 545-557 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.016
BindingDB Entry DOI: 10.7270/Q2NG4T51
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM400820
PNG
(QL-XII-45 | US10000483, Compound II-13)
Show SMILES Nc1ccc(cn1)-c1ccc2ncc3ccc(=O)n(-c4ccc5CCN(C(=O)C=C)c5c4)c3c2c1
Show InChI InChI=1S/C28H21N5O2/c1-2-26(34)32-12-11-17-3-7-21(14-24(17)32)33-27(35)10-6-20-16-30-23-8-4-18(13-22(23)28(20)33)19-5-9-25(29)31-15-19/h2-10,13-16H,1,11-12H2,(H2,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotech...


J Med Chem 52: 6621-36 (2009)


BindingDB Entry DOI: 10.7270/Q2QF8W63
More data for this
Ligand-Target Pair