BDBM50442159 CHEMBL2441285

SMILES: COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2n1

InChI Key: InChIKey=PFDUFECOJKSDAT-WKILWMFISA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50442159   

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 ITK/TSK (Homo sapiens (Human))	BDBM50442159 (CHEMBL2441285) Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2n1 |r,wU:18.18,wD:15.14,(18.65,-21.99,;17.9,-20.64,;16.36,-20.61,;15.62,-19.27,;14.09,-19.24,;13.3,-20.55,;11.79,-20.85,;11.6,-22.37,;10.25,-23.11,;10.23,-24.65,;8.88,-25.4,;8.85,-26.94,;10.17,-27.73,;11.52,-26.99,;12.84,-27.78,;12.81,-29.32,;11.46,-30.06,;11.43,-31.6,;12.75,-32.4,;12.73,-33.94,;14.1,-31.65,;14.13,-30.11,;11.55,-25.45,;7.51,-27.68,;6.32,-28.66,;8.28,-29.01,;6.14,-26.97,;4.84,-27.8,;3.47,-27.09,;3.4,-25.56,;2.03,-24.85,;4.7,-24.72,;6.06,-25.43,;13,-23.03,;14.04,-21.9,;15.57,-21.93,)| Show InChI InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	16	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				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM50442159 (CHEMBL2441285) Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2n1 |r,wU:18.18,wD:15.14,(18.65,-21.99,;17.9,-20.64,;16.36,-20.61,;15.62,-19.27,;14.09,-19.24,;13.3,-20.55,;11.79,-20.85,;11.6,-22.37,;10.25,-23.11,;10.23,-24.65,;8.88,-25.4,;8.85,-26.94,;10.17,-27.73,;11.52,-26.99,;12.84,-27.78,;12.81,-29.32,;11.46,-30.06,;11.43,-31.6,;12.75,-32.4,;12.73,-33.94,;14.1,-31.65,;14.13,-30.11,;11.55,-25.45,;7.51,-27.68,;6.32,-28.66,;8.28,-29.01,;6.14,-26.97,;4.84,-27.8,;3.47,-27.09,;3.4,-25.56,;2.03,-24.85,;4.7,-24.72,;6.06,-25.43,;13,-23.03,;14.04,-21.9,;15.57,-21.93,)| Show InChI InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>2.00E+4	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