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BDBM50212771 1-(3-amino-3-oxopropyl)-2-(4-cyanobenzamido)-N-cyclohexyl-N-methyl-1H-benzo[d]imidazole-5-carboxamide::CHEMBL231745

SMILES: CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1

InChI Key: InChIKey=FQKVJCREIJRVNX-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50212771   
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 ITK/TSK


(Homo sapiens (Human))
BDBM50212771
PNG
(1-(3-amino-3-oxopropyl)-2-(4-cyanobenzamido)-N-cyc...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H28N6O3/c1-31(20-5-3-2-4-6-20)25(35)19-11-12-22-21(15-19)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h7-12,15,20H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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PC cid
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Similars

Article
PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50212771
PNG
(1-(3-amino-3-oxopropyl)-2-(4-cyanobenzamido)-N-cyc...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H28N6O3/c1-31(20-5-3-2-4-6-20)25(35)19-11-12-22-21(15-19)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h7-12,15,20H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair