BDBM50505939 CHEMBL4542440

SMILES: C[C@@H]1CCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn2C1

InChI Key: InChIKey=XWSVTTAELHOERS-GFCCVEGCSA-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 = 50505939   

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
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505939 (CHEMBL4542440) Show SMILES C[C@@H]1CCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn2C1 |r| Show InChI InChI=1S/C19H18FN5O2/c1-12-7-8-27-16-9-13(20)5-6-14(16)19(26)23-17-4-2-3-15(22-17)18-24-21-11-25(18)10-12/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,23,26)/t12-/m1/s1	PDB KEGG B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-...				J Med Chem 62: 10740-10756 (2019) Article DOI: 10.1021/acs.jmedchem.9b01206
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505939 (CHEMBL4542440) Show SMILES C[C@@H]1CCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn2C1 |r| Show InChI InChI=1S/C19H18FN5O2/c1-12-7-8-27-16-9-13(20)5-6-14(16)19(26)23-17-4-2-3-15(22-17)18-24-21-11-25(18)10-12/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,23,26)/t12-/m1/s1	PDB KEGG B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr				J Med Chem 62: 10740-10756 (2019) Article DOI: 10.1021/acs.jmedchem.9b01206
					More data for this Ligand-Target Pair