BDBM50233383 CHEMBL4095276

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

InChI Key: InChIKey=BPPSSSIVWFKTLY-UHFFFAOYSA-N

Data: 2 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 = 50233383   

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))	BDBM50233383 (CHEMBL4095276) Show SMILES CC1(CCC(CC1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |(54.12,-18.63,;52.59,-18.63,;51.05,-18.56,;50.33,-17.21,;51.16,-15.9,;52.7,-15.96,;53.41,-17.33,;50.43,-14.54,;51.34,-13.29,;50.43,-12.04,;50.91,-10.58,;52.42,-10.26,;52.9,-8.8,;51.86,-7.65,;50.35,-7.97,;49.88,-9.44,;52.34,-6.18,;51.3,-5.04,;53.85,-5.86,;54.32,-4.39,;53.28,-3.26,;53.76,-1.79,;55.27,-1.47,;56.3,-2.61,;55.83,-4.08,;52.72,-.65,;51.77,.39,;52.96,.95,;51.11,-.74,;48.96,-12.51,;47.64,-11.74,;47.64,-10.2,;46.31,-12.51,;46.31,-14.06,;47.64,-14.82,;48.96,-14.06,;53.3,-19.99,;52.48,-21.29,;54.83,-20.06,)| Show InChI InChI=1S/C27H25F3N6O3/c1-26(25(38)39)9-6-16(7-10-26)23-35-20(21-22(31)33-12-13-36(21)23)15-2-4-17(5-3-15)24(37)34-19-14-18(8-11-32-19)27(28,29)30/h2-5,8,11-14,16H,6-7,9-10H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co Inc Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...				Bioorg Med Chem Lett 27: 1471-1477 (2017) BindingDB Entry DOI: 10.7270/Q20867K5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50233383 (CHEMBL4095276) Show SMILES CC1(CCC(CC1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |(54.12,-18.63,;52.59,-18.63,;51.05,-18.56,;50.33,-17.21,;51.16,-15.9,;52.7,-15.96,;53.41,-17.33,;50.43,-14.54,;51.34,-13.29,;50.43,-12.04,;50.91,-10.58,;52.42,-10.26,;52.9,-8.8,;51.86,-7.65,;50.35,-7.97,;49.88,-9.44,;52.34,-6.18,;51.3,-5.04,;53.85,-5.86,;54.32,-4.39,;53.28,-3.26,;53.76,-1.79,;55.27,-1.47,;56.3,-2.61,;55.83,-4.08,;52.72,-.65,;51.77,.39,;52.96,.95,;51.11,-.74,;48.96,-12.51,;47.64,-11.74,;47.64,-10.2,;46.31,-12.51,;46.31,-14.06,;47.64,-14.82,;48.96,-14.06,;53.3,-19.99,;52.48,-21.29,;54.83,-20.06,)| Show InChI InChI=1S/C27H25F3N6O3/c1-26(25(38)39)9-6-16(7-10-26)23-35-20(21-22(31)33-12-13-36(21)23)15-2-4-17(5-3-15)24(37)34-19-14-18(8-11-32-19)27(28,29)30/h2-5,8,11-14,16H,6-7,9-10H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	546	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co Inc Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC				Bioorg Med Chem Lett 27: 1471-1477 (2017) BindingDB Entry DOI: 10.7270/Q20867K5
					More data for this Ligand-Target Pair