BDBM50505956 CHEMBL4473364

SMILES: CS(=O)(=O)c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3

InChI Key: InChIKey=OFDCLFNYWAGEEP-UHFFFAOYSA-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 3 hits for monomerid = 50505956   

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))	BDBM50505956 (CHEMBL4473364 | US11168095, Example 28) Show SMILES CS(=O)(=O)c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3 Show InChI InChI=1S/C19H19N5O4S/c1-29(26,27)13-7-8-16-14(11-13)19(25)22-17-6-4-5-15(21-17)18-23-20-12-24(18)9-2-3-10-28-16/h4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.44E+3	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
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505956 (CHEMBL4473364 | US11168095, Example 28) Show SMILES CS(=O)(=O)c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3 Show InChI InChI=1S/C19H19N5O4S/c1-29(26,27)13-7-8-16-14(11-13)19(25)22-17-6-4-5-15(21-17)18-23-20-12-24(18)9-2-3-10-28-16/h4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505956 (CHEMBL4473364 | US11168095, Example 28) Show SMILES CS(=O)(=O)c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3 Show InChI InChI=1S/C19H19N5O4S/c1-29(26,27)13-7-8-16-14(11-13)19(25)22-17-6-4-5-15(21-17)18-23-20-12-24(18)9-2-3-10-28-16/h4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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