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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 = 'BDBM255355'   
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))
BDBM255355
PNG
(US9481682, 105)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CN(CC(=O)N2C1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H29F3N8O3/c35-34(36,37)24-12-13-39-26(16-24)41-32(47)21-8-6-20(7-9-21)28-29-30(38)40-14-15-44(29)31(42-28)23-10-11-25-18-43(19-27(46)45(25)17-23)33(48)22-4-2-1-3-5-22/h1-9,12-16,23,25H,10-11,17-19H2,(H2,38,40)(H,39,41,47)/t23-,25+/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00030
BindingDB Entry DOI: 10.7270/Q2FX7FHQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255355
PNG
(US9481682, 105)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CN(CC(=O)N2C1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H29F3N8O3/c35-34(36,37)24-12-13-39-26(16-24)41-32(47)21-8-6-20(7-9-21)28-29-30(38)40-14-15-44(29)31(42-28)23-10-11-25-18-43(19-27(46)45(25)17-23)33(48)22-4-2-1-3-5-22/h1-9,12-16,23,25H,10-11,17-19H2,(H2,38,40)(H,39,41,47)/t23-,25+/m1/s1
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 0.230n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair