BDBM50505937 CHEMBL4514925

SMILES: C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn12

InChI Key: InChIKey=LZTAURWQYWWPLU-ZDUSSCGKSA-N

Data: 2 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 = 50505937   

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))	BDBM50505937 (CHEMBL4514925 | US11168095, Example 91) Show SMILES C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn12 |r| Show InChI InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4	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				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505937 (CHEMBL4514925 | US11168095, Example 91) Show SMILES C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn12 |r| Show InChI InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	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				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505937 (CHEMBL4514925 | US11168095, Example 91) Show SMILES C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn12 |r| Show InChI InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	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				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50505937 (CHEMBL4514925 | US11168095, Example 91) Show SMILES C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn12 |r| Show InChI InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	73	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				3D Structure (crystal)