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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 = 'BDBM400802'   
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))
BDBM400802
PNG
(QL-XII-51 | US10000483, Compound I-11)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(cc1)-c1ccc2ncc3ccc(=O)n(-c4ccc5CCN(C(=O)C=C)c5c4)c3c2c1
Show InChI InChI=1S/C33H30N4O4S/c1-5-30(38)36-17-16-22-6-11-25(19-29(22)36)37-31(39)15-10-24-20-34-28-14-9-23(18-27(28)32(24)37)21-7-12-26(13-8-21)42(40,41)35-33(2,3)4/h5-15,18-20,35H,1,16-17H2,2-4H3
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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))
BDBM400802
PNG
(QL-XII-51 | US10000483, Compound I-11)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(cc1)-c1ccc2ncc3ccc(=O)n(-c4ccc5CCN(C(=O)C=C)c5c4)c3c2c1
Show InChI InChI=1S/C33H30N4O4S/c1-5-30(38)36-17-16-22-6-11-25(19-29(22)36)37-31(39)15-10-24-20-34-28-14-9-23(18-27(28)32(24)37)21-7-12-26(13-8-21)42(40,41)35-33(2,3)4/h5-15,18-20,35H,1,16-17H2,2-4H3
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 11n/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