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BDBM50269569 CHEMBL4059723

SMILES: CC1(CCC1)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12

InChI Key: InChIKey=SHVCWBUOKMFDQY-HXUWFJFHSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50269569   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50269569
PNG
(CHEMBL4059723)
Show SMILES CC1(CCC1)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1S/C29H27F4N7O3/c1-28(6-2-7-28)27(42)39-11-12-43-20(15-39)25-38-22(23-24(34)36-9-10-40(23)25)18-4-3-16(13-19(18)30)26(41)37-21-14-17(5-8-35-21)29(31,32)33/h3-5,8-10,13-14,20H,2,6-7,11-12,15H2,1H3,(H2,34,36)(H,35,37,41)/t20-/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta


Bioorg Med Chem Lett 27: 3939-3943 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.040
BindingDB Entry DOI: 10.7270/Q2959M2W
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50269569
PNG
(CHEMBL4059723)
Show SMILES CC1(CCC1)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1S/C29H27F4N7O3/c1-28(6-2-7-28)27(42)39-11-12-43-20(15-39)25-38-22(23-24(34)36-9-10-40(23)25)18-4-3-16(13-19(18)30)26(41)37-21-14-17(5-8-35-21)29(31,32)33/h3-5,8-10,13-14,20H,2,6-7,11-12,15H2,1H3,(H2,34,36)(H,35,37,41)/t20-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay


Bioorg Med Chem Lett 27: 3939-3943 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.040
BindingDB Entry DOI: 10.7270/Q2959M2W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50269569
PNG
(CHEMBL4059723)
Show SMILES CC1(CCC1)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1S/C29H27F4N7O3/c1-28(6-2-7-28)27(42)39-11-12-43-20(15-39)25-38-22(23-24(34)36-9-10-40(23)25)18-4-3-16(13-19(18)30)26(41)37-21-14-17(5-8-35-21)29(31,32)33/h3-5,8-10,13-14,20H,2,6-7,11-12,15H2,1H3,(H2,34,36)(H,35,37,41)/t20-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s...


Bioorg Med Chem Lett 27: 3939-3943 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.040
BindingDB Entry DOI: 10.7270/Q2959M2W
More data for this
Ligand-Target Pair