BDBM6 CHEMBL18850::cyclohexanone

SMILES: O=C1CCCCC1

InChI Key: InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N

Data: 1 IC50  2 ITC

PDB links: 6 PDB IDs match this monomer. 67 PDB IDs contain this monomer as substructures. 67 PDB IDs contain inhibitors having a similarity of 90% to 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 1 hit for monomerid = 6   

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
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM6 (CHEMBL18850 | cyclohexanone) Show SMILES O=C1CCCCC1 Show InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against phenylethanolamine N-methyltransferase				J Med Chem 24: 7-12 (1981) BindingDB Entry DOI: 10.7270/Q2PK0F59
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 6

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM4	BDBM6	CHEBI MMDB PC cid PC sid PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-1.84	0.855	-2.65	1.34	6.90	25
National Institute of Standards and Technology					J Phys Chem 98: 4098-4103 (1994)
BDBM11	BDBM6	CHEBI KEGG MMDB PC cid PC sid PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-3.70	-0.926	-2.79	2.71	6.90	25
National Institute of Standards and Technology					J Phys Chem 98: 4098-4103 (1994)