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BDBM50399462 CHEMBL2179780

SMILES: CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1

InChI Key: InChIKey=KFLRDJSBPGBGOL-JLRXKOEZSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50399462   
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))
BDBM50399462
PNG
(CHEMBL2179780)
Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1
Show InChI InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1
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PubMed
n/an/a 1.05E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of BTK in presence of 50 uM ATP


J Med Chem 55: 10047-63 (2012)


Article DOI: 10.1021/jm301190s
BindingDB Entry DOI: 10.7270/Q2M32WWD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50399462
PNG
(CHEMBL2179780)
Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1
Show InChI InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Covalent inhibition of ITK in presence of 1 mM ATP


J Med Chem 55: 10047-63 (2012)


Article DOI: 10.1021/jm301190s
BindingDB Entry DOI: 10.7270/Q2M32WWD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50399462
PNG
(CHEMBL2179780)
Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1
Show InChI InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before...


J Med Chem 55: 10047-63 (2012)


Article DOI: 10.1021/jm301190s
BindingDB Entry DOI: 10.7270/Q2M32WWD
More data for this
Ligand-Target Pair