BDBM50022937 CHEMBL3298293

SMILES: CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1

InChI Key: InChIKey=SXIQTGHCRRJBCG-UHFFFAOYSA-N

Data: 4 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 5 hits for monomerid = 50022937   

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))	BDBM50022937 (CHEMBL3298293) Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50022937 (CHEMBL3298293) Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50022937 (CHEMBL3298293) Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50022937 (CHEMBL3298293) Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50022937 (CHEMBL3298293) Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair