BDBM50170166 CHEMBL3804921

SMILES: CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1

InChI Key: InChIKey=ZJWPYYIRORJZPQ-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50170166   

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
MAP kinase-interacting serine/threonine-protein kinase 1 (Homo sapiens (Human))	BDBM50170166 (CHEMBL3804921) Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C27H29F3N6O2/c1-18(37)34-25-9-5-20(15-33-25)19-2-6-22(7-3-19)32-16-26(38)35-23-8-4-21(24(14-23)27(28,29)30)17-36-12-10-31-11-13-36/h2-9,14-15,31-32H,10-13,16-17H2,1H3,(H,35,38)(H,33,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Bcr-Abl (Homo sapiens (Human))	BDBM50170166 (CHEMBL3804921) Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C27H29F3N6O2/c1-18(37)34-25-9-5-20(15-33-25)19-2-6-22(7-3-19)32-16-26(38)35-23-8-4-21(24(14-23)27(28,29)30)17-36-12-10-31-11-13-36/h2-9,14-15,31-32H,10-13,16-17H2,1H3,(H,35,38)(H,33,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50170166 (CHEMBL3804921) Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C27H29F3N6O2/c1-18(37)34-25-9-5-20(15-33-25)19-2-6-22(7-3-19)32-16-26(38)35-23-8-4-21(24(14-23)27(28,29)30)17-36-12-10-31-11-13-36/h2-9,14-15,31-32H,10-13,16-17H2,1H3,(H,35,38)(H,33,34,37)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50170166 (CHEMBL3804921) Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C27H29F3N6O2/c1-18(37)34-25-9-5-20(15-33-25)19-2-6-22(7-3-19)32-16-26(38)35-23-8-4-21(24(14-23)27(28,29)30)17-36-12-10-31-11-13-36/h2-9,14-15,31-32H,10-13,16-17H2,1H3,(H,35,38)(H,33,34,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system us...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50170166 (CHEMBL3804921) Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C27H29F3N6O2/c1-18(37)34-25-9-5-20(15-33-25)19-2-6-22(7-3-19)32-16-26(38)35-23-8-4-21(24(14-23)27(28,29)30)17-36-12-10-31-11-13-36/h2-9,14-15,31-32H,10-13,16-17H2,1H3,(H,35,38)(H,33,34,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50170166 (CHEMBL3804921) Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(NCC(=O)Nc2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C27H29F3N6O2/c1-18(37)34-25-9-5-20(15-33-25)19-2-6-22(7-3-19)32-16-26(38)35-23-8-4-21(24(14-23)27(28,29)30)17-36-12-10-31-11-13-36/h2-9,14-15,31-32H,10-13,16-17H2,1H3,(H,35,38)(H,33,34,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Therapeutics Centre Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...				J Med Chem 59: 3063-78 (2016) BindingDB Entry DOI: 10.7270/Q2028TF3
					More data for this Ligand-Target Pair