BDBM50442156 CHEMBL2441280

SMILES: O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2n[nH]c3ccccc23)cc(n1)C(F)(F)c1ccc(F)cc1

InChI Key: InChIKey=VPCCZGPEHVCFOJ-QAQDUYKDSA-N

Data: 2 KI

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 = 50442156   

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
Aurora kinase B (Homo sapiens (Human))	BDBM50442156 (CHEMBL2441280) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2n[nH]c3ccccc23)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(44.56,-17.27,;44.59,-15.73,;43.27,-14.93,;43.3,-13.39,;44.65,-12.65,;45.96,-13.44,;45.94,-14.98,;44.68,-11.11,;43.36,-10.32,;43.39,-8.78,;42.06,-7.98,;42.09,-6.44,;43.4,-5.62,;44.83,-6.2,;45.82,-5.02,;45.01,-3.71,;45.43,-2.24,;44.37,-1.13,;42.87,-1.5,;42.44,-2.98,;43.51,-4.09,;40.71,-8.73,;40.69,-10.27,;42.01,-11.06,;39.35,-11.01,;38.15,-11.99,;40.32,-12.19,;37.98,-10.3,;36.68,-11.13,;35.31,-10.42,;35.24,-8.89,;33.87,-8.18,;36.54,-8.06,;37.9,-8.76,)| Show InChI InChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33)/t16-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442156 (CHEMBL2441280) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2n[nH]c3ccccc23)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(44.56,-17.27,;44.59,-15.73,;43.27,-14.93,;43.3,-13.39,;44.65,-12.65,;45.96,-13.44,;45.94,-14.98,;44.68,-11.11,;43.36,-10.32,;43.39,-8.78,;42.06,-7.98,;42.09,-6.44,;43.4,-5.62,;44.83,-6.2,;45.82,-5.02,;45.01,-3.71,;45.43,-2.24,;44.37,-1.13,;42.87,-1.5,;42.44,-2.98,;43.51,-4.09,;40.71,-8.73,;40.69,-10.27,;42.01,-11.06,;39.35,-11.01,;38.15,-11.99,;40.32,-12.19,;37.98,-10.3,;36.68,-11.13,;35.31,-10.42,;35.24,-8.89,;33.87,-8.18,;36.54,-8.06,;37.9,-8.76,)| Show InChI InChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33)/t16-,17-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair