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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 = 'BDBM50233391'   
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))
BDBM50233391
PNG
(CHEMBL4081444)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O |r,wU:29.32,32.43,(2.92,-37.12,;2.92,-38.66,;1.59,-39.44,;1.59,-40.98,;2.92,-41.74,;4.24,-40.98,;5.71,-41.47,;6.62,-40.21,;5.71,-38.97,;6.19,-37.51,;7.7,-37.19,;8.17,-35.73,;7.14,-34.58,;5.62,-34.9,;5.16,-36.37,;7.62,-33.11,;6.58,-31.98,;9.13,-32.79,;9.6,-31.33,;8.56,-30.19,;9.03,-28.73,;10.54,-28.4,;11.57,-29.55,;11.1,-31.02,;8,-27.59,;7.05,-26.56,;8.24,-26,;6.39,-27.68,;4.24,-39.44,;6.44,-42.82,;7.97,-42.88,;8.68,-44.25,;7.86,-45.54,;6.32,-45.48,;5.61,-44.13,;9.47,-44.29,;9.08,-42.82,;7.75,-42.05,;8.57,-46.91,;7.74,-48.22,;10.11,-46.98,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233391
PNG
(CHEMBL4081444)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O |r,wU:29.32,32.43,(2.92,-37.12,;2.92,-38.66,;1.59,-39.44,;1.59,-40.98,;2.92,-41.74,;4.24,-40.98,;5.71,-41.47,;6.62,-40.21,;5.71,-38.97,;6.19,-37.51,;7.7,-37.19,;8.17,-35.73,;7.14,-34.58,;5.62,-34.9,;5.16,-36.37,;7.62,-33.11,;6.58,-31.98,;9.13,-32.79,;9.6,-31.33,;8.56,-30.19,;9.03,-28.73,;10.54,-28.4,;11.57,-29.55,;11.1,-31.02,;8,-27.59,;7.05,-26.56,;8.24,-26,;6.39,-27.68,;4.24,-39.44,;6.44,-42.82,;7.97,-42.88,;8.68,-44.25,;7.86,-45.54,;6.32,-45.48,;5.61,-44.13,;9.47,-44.29,;9.08,-42.82,;7.75,-42.05,;8.57,-46.91,;7.74,-48.22,;10.11,-46.98,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair