BDBM50199999 CHEMBL3986552

SMILES: COc1ccc(cc1S(=O)(=O)NC1CCC(N)CC1)-c1c(C)nc2c(NCCNC(C)=O)cc(Cl)nn12

InChI Key: InChIKey=HORACVGDHNAIMC-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 50199999   

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
Phosphatidylinositol 4-kinase beta (Homo sapiens (Human))	BDBM50199999 (CHEMBL3986552) Show SMILES COc1ccc(cc1S(=O)(=O)NC1CCC(N)CC1)-c1c(C)nc2c(NCCNC(C)=O)cc(Cl)nn12 |(11.76,-30.3,;12.78,-29.15,;12.29,-27.69,;10.78,-27.38,;10.29,-25.92,;11.32,-24.77,;12.83,-25.08,;13.31,-26.54,;14.81,-26.85,;15.21,-25.35,;16.3,-26.44,;15.39,-28.28,;16.93,-28.33,;17.65,-29.69,;19.18,-29.75,;20,-28.44,;21.54,-28.5,;19.28,-27.08,;17.73,-27.02,;10.83,-23.31,;11.73,-22.06,;13.27,-22.04,;10.82,-20.81,;9.35,-21.3,;8.01,-20.54,;8.01,-19,;6.67,-18.23,;5.34,-19.01,;4,-18.25,;3.99,-16.71,;2.65,-15.95,;5.32,-15.93,;6.69,-21.31,;6.69,-22.85,;5.37,-23.63,;8.04,-23.62,;9.37,-22.84,)| Show InChI InChI=1S/C24H32ClN7O4S/c1-14-23(32-24(29-14)19(13-22(25)30-32)28-11-10-27-15(2)33)16-4-9-20(36-3)21(12-16)37(34,35)31-18-7-5-17(26)6-8-18/h4,9,12-13,17-18,28,31H,5-8,10-11,26H2,1-3H3,(H,27,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of PI4KB (unknown origin) by ADP-Glo kinase assay				J Med Chem 60: 100-118 (2017) Article DOI: 10.1021/acs.jmedchem.6b01465 BindingDB Entry DOI: 10.7270/Q28054K8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 4-kinase alpha (PI4KA) (Homo sapiens (Human))	BDBM50199999 (CHEMBL3986552) Show SMILES COc1ccc(cc1S(=O)(=O)NC1CCC(N)CC1)-c1c(C)nc2c(NCCNC(C)=O)cc(Cl)nn12 |(11.76,-30.3,;12.78,-29.15,;12.29,-27.69,;10.78,-27.38,;10.29,-25.92,;11.32,-24.77,;12.83,-25.08,;13.31,-26.54,;14.81,-26.85,;15.21,-25.35,;16.3,-26.44,;15.39,-28.28,;16.93,-28.33,;17.65,-29.69,;19.18,-29.75,;20,-28.44,;21.54,-28.5,;19.28,-27.08,;17.73,-27.02,;10.83,-23.31,;11.73,-22.06,;13.27,-22.04,;10.82,-20.81,;9.35,-21.3,;8.01,-20.54,;8.01,-19,;6.67,-18.23,;5.34,-19.01,;4,-18.25,;3.99,-16.71,;2.65,-15.95,;5.32,-15.93,;6.69,-21.31,;6.69,-22.85,;5.37,-23.63,;8.04,-23.62,;9.37,-22.84,)| Show InChI InChI=1S/C24H32ClN7O4S/c1-14-23(32-24(29-14)19(13-22(25)30-32)28-11-10-27-15(2)33)16-4-9-20(36-3)21(12-16)37(34,35)31-18-7-5-17(26)6-8-18/h4,9,12-13,17-18,28,31H,5-8,10-11,26H2,1-3H3,(H,27,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of PI4KA (unknown origin) by ADP-Glo kinase assay				J Med Chem 60: 100-118 (2017) Article DOI: 10.1021/acs.jmedchem.6b01465 BindingDB Entry DOI: 10.7270/Q28054K8
					More data for this Ligand-Target Pair