BDBM50520327 CHEMBL4456044

SMILES: COc1nc(ccc1Nc1ccc(CN(C)C)cc1)-c1cccc2OCCOc12

InChI Key: InChIKey=MJHHFDJNRRCUOB-UHFFFAOYSA-N

Data: 1 Kd

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 2 hits for monomerid = 50520327   

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
GTPase KRas (Homo sapiens (Human))	BDBM50520327 (CHEMBL4456044) Show SMILES COc1nc(ccc1Nc1ccc(CN(C)C)cc1)-c1cccc2OCCOc12 Show InChI InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB	n/a	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
GTPase HRas (Homo sapiens (Human))	BDBM50520327 (CHEMBL4456044) Show SMILES COc1nc(ccc1Nc1ccc(CN(C)C)cc1)-c1cccc2OCCOc12 Show InChI InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a
Frontier Medicines Curated by ChEMBL					Assay Description Inhibition GST-tagged recombinant HRAS G12V mutant (1 to 166 amino acids) (unknown origin) expressed in Escherichia coli C41(DE3) by SPR assay				J Med Chem 63: 4430-4444 (2020) Article DOI: 10.1021/acs.jmedchem.9b01581
					More data for this Ligand-Target Pair				3D Structure (crystal)