BDBM50244489 CHEMBL4095379

SMILES: C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1

InChI Key: InChIKey=LHAWBHQZJPVJOJ-JOCHJYFZSA-N

Data: 1 KI  1 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 2 hits for monomerid = 50244489   

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
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50244489 (CHEMBL4095379) Show SMILES C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1 |r| Show InChI InChI=1S/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...				J Med Chem 61: 2227-2245 (2018) Article DOI: 10.1021/acs.jmedchem.7b01712 BindingDB Entry DOI: 10.7270/Q2H134F7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50244489 (CHEMBL4095379) Show SMILES C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1 |r| Show InChI InChI=1S/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr fol...				J Med Chem 61: 2227-2245 (2018) Article DOI: 10.1021/acs.jmedchem.7b01712 BindingDB Entry DOI: 10.7270/Q2H134F7
					More data for this Ligand-Target Pair