BDBM50381091 CHEMBL2017555

SMILES: CCC(O)(CC)c1ccc2c(c([nH]c2c1)-c1n[nH]c2ccsc12)-c1ccc(OC)cc1

InChI Key: InChIKey=LXMWGYNOGUKODT-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50381091   

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))	BDBM50381091 (CHEMBL2017555) Show SMILES CCC(O)(CC)c1ccc2c(c([nH]c2c1)-c1n[nH]c2ccsc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)	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	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation coun...				Bioorg Med Chem Lett 22: 3296-300 (2012) Article DOI: 10.1016/j.bmcl.2012.03.016 BindingDB Entry DOI: 10.7270/Q2BG2Q00
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM50381091 (CHEMBL2017555) Show SMILES CCC(O)(CC)c1ccc2c(c([nH]c2c1)-c1n[nH]c2ccsc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	241	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting				Bioorg Med Chem Lett 22: 3296-300 (2012) Article DOI: 10.1016/j.bmcl.2012.03.016 BindingDB Entry DOI: 10.7270/Q2BG2Q00
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50381091 (CHEMBL2017555) Show SMILES CCC(O)(CC)c1ccc2c(c([nH]c2c1)-c1n[nH]c2ccsc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting				Bioorg Med Chem Lett 22: 3296-300 (2012) Article DOI: 10.1016/j.bmcl.2012.03.016 BindingDB Entry DOI: 10.7270/Q2BG2Q00
					More data for this Ligand-Target Pair
Tyrosine-protein kinase SYK (Homo sapiens (Human))	BDBM50381091 (CHEMBL2017555) Show SMILES CCC(O)(CC)c1ccc2c(c([nH]c2c1)-c1n[nH]c2ccsc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	939	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation c...				Bioorg Med Chem Lett 22: 3296-300 (2012) Article DOI: 10.1016/j.bmcl.2012.03.016 BindingDB Entry DOI: 10.7270/Q2BG2Q00
					More data for this Ligand-Target Pair