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)	Ligand	Target/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	pH	Temp °C
Casein kinase I (Homo sapiens (Human))	BDBM50400755 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Casein kinase I (Homo sapiens (Human))	BDBM50400755 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	254	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50400755 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/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 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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 AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Casein kinase I (Homo sapiens (Human))	BDBM50400755 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)