BDBM50269568 CHEMBL4086348

SMILES: CC1(COC1)C(=O)N1CC(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12

InChI Key: InChIKey=BNDVRMMWXZWPSL-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 50269568   

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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50269568 (CHEMBL4086348) Show SMILES CC1(COC1)C(=O)N1CC(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 Show InChI InChI=1S/C27H24F3N7O3/c1-26(13-40-14-26)25(39)36-11-17(12-36)23-35-20(21-22(31)33-8-9-37(21)23)15-2-4-16(5-3-15)24(38)34-19-10-18(6-7-32-19)27(28,29)30/h2-10,17H,11-14H2,1H3,(H2,31,33)(H,32,34,38)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com. Curated by ChEMBL					Assay Description Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay				Bioorg Med Chem Lett 27: 3939-3943 (2017) Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50269568 (CHEMBL4086348) Show SMILES CC1(COC1)C(=O)N1CC(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 Show InChI InChI=1S/C27H24F3N7O3/c1-26(13-40-14-26)25(39)36-11-17(12-36)23-35-20(21-22(31)33-8-9-37(21)23)15-2-4-16(5-3-15)24(38)34-19-10-18(6-7-32-19)27(28,29)30/h2-10,17H,11-14H2,1H3,(H2,31,33)(H,32,34,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com. Curated by ChEMBL					Assay Description Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s...				Bioorg Med Chem Lett 27: 3939-3943 (2017) Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50269568 (CHEMBL4086348) Show SMILES CC1(COC1)C(=O)N1CC(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 Show InChI InChI=1S/C27H24F3N7O3/c1-26(13-40-14-26)25(39)36-11-17(12-36)23-35-20(21-22(31)33-8-9-37(21)23)15-2-4-16(5-3-15)24(38)34-19-10-18(6-7-32-19)27(28,29)30/h2-10,17H,11-14H2,1H3,(H2,31,33)(H,32,34,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	167	n/a	n/a	n/a	n/a	n/a	n/a
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com. Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta				Bioorg Med Chem Lett 27: 3939-3943 (2017) Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W
					More data for this Ligand-Target Pair