BDBM50505958 CHEMBL4447729

SMILES: O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc12

InChI Key: InChIKey=LYYWIICEGIMSTN-UHFFFAOYSA-N

Data: 3 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 = 50505958   

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))	BDBM50505958 (CHEMBL4447729 | US11168095, Example 171) Show SMILES O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc12 Show InChI InChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab, LLC. Curated by ChEMBL					Assay Description Inhibition of recombinant V5-tagged ASK1 (unknown origin) expressed in HEK293 cells assessed as reduction in ASK1 autophosphorylation at T838 residue...				ACS Med Chem Lett 10: 12-13 (2019) Article DOI: 10.1021/acsmedchemlett.8b00621
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505958 (CHEMBL4447729 | US11168095, Example 171) Show SMILES O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc12 Show InChI InChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	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))	BDBM50505958 (CHEMBL4447729 | US11168095, Example 171) Show SMILES O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc12 Show InChI InChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(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))	BDBM50505958 (CHEMBL4447729 | US11168095, Example 171) Show SMILES O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc12 Show InChI InChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(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))	BDBM50505958 (CHEMBL4447729 | US11168095, Example 171) Show SMILES O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc12 Show InChI InChI=1S/C19H19N5O2/c25-19-14-7-2-3-9-16(14)26-12-5-1-4-11-24-13-20-23-18(24)15-8-6-10-17(21-15)22-19/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.78E+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