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BDBM50400755 CHEMBL2203563

SMILES: COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1

InChI Key: InChIKey=GMIKNOQZLHKCFH-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50400755   
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
Casein kinase I


(Homo sapiens (Human))
BDBM50400755
PNG
(CHEMBL2203563)
Show SMILES COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP


ACS Med Chem Lett 3: 1059-1064 (2012)


Article DOI: 10.1021/ml300278f
BindingDB Entry DOI: 10.7270/Q21V5G41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I


(Homo sapiens (Human))
BDBM50400755
PNG
(CHEMBL2203563)
Show SMILES COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
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n/an/a 254n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured...


ACS Med Chem Lett 3: 1059-1064 (2012)


Article DOI: 10.1021/ml300278f
BindingDB Entry DOI: 10.7270/Q21V5G41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50400755
PNG
(CHEMBL2203563)
Show SMILES COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
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n/an/a 251n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP


ACS Med Chem Lett 3: 1059-1064 (2012)


Article DOI: 10.1021/ml300278f
BindingDB Entry DOI: 10.7270/Q21V5G41
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50400755
PNG
(CHEMBL2203563)
Show SMILES COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
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n/an/a 1.08E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta


ACS Med Chem Lett 3: 1059-1064 (2012)


Article DOI: 10.1021/ml300278f
BindingDB Entry DOI: 10.7270/Q21V5G41
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50400755
PNG
(CHEMBL2203563)
Show SMILES COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
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PC sid
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP


ACS Med Chem Lett 3: 1059-1064 (2012)


Article DOI: 10.1021/ml300278f
BindingDB Entry DOI: 10.7270/Q21V5G41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I


(Homo sapiens (Human))
BDBM50400755
PNG
(CHEMBL2203563)
Show SMILES COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
PDB
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Reactome pathway
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PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CK1-gamma2 in HEK293 cells assessed as inhibition of doxcycline-induced LRP6 phosphorylation after 2 hrs by electrochemiluminesce...


ACS Med Chem Lett 3: 1059-1064 (2012)


Article DOI: 10.1021/ml300278f
BindingDB Entry DOI: 10.7270/Q21V5G41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)