BDBM10 CHEMBL12193::delta-valerolactam::piperidin-2-one

SMILES: O=C1CCCCN1

InChI Key: InChIKey=XUWHAWMETYGRKB-UHFFFAOYSA-N

Data: 1 KI  1 Kd  2 ITC

PDB links: 3 PDB IDs match this monomer. 9 PDB IDs contain this monomer as substructures. 10 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 2 hits for monomerid = 10   

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
Alcohol dehydrogenase (Equus caballus)	BDBM10 (CHEMBL12193 | delta-valerolactam | piperidin-2-one) Show SMILES O=C1CCCCN1 Show InChI InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PubMed	1.30E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition against horse liver alcohol dehydrogenase				J Med Chem 26: 916-22 (1983) BindingDB Entry DOI: 10.7270/Q2PR7Z5W
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5 (Homo sapiens (Human))	BDBM10 (CHEMBL12193 | delta-valerolactam | piperidin-2-one) Show SMILES O=C1CCCCN1 Show InChI InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB PubMed	n/a	n/a	n/a	2.80E+6	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Binding affinity to 15N-labeled FKBP51 (1 to 140 residues) (unknown origin) expressed in Escherichia coli OD2N by two-dimensional 1H/15N HSQC NMR spe...				J Med Chem 63: 5856-5864 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 10

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	BDBM10	CHEBI MMDB PC cid PC sid PDB	CHEBI PC cid PC sid PDB		-0.955	1.92	-2.87	0.699	6.90	25
National Institute of Standards and Technology					J Phys Chem 98: 4098-4103 (1994)
BDBM11	BDBM10	CHEBI KEGG MMDB PC cid PC sid PDB	CHEBI PC cid PC sid PDB		-1.91	-0.997	-0.884	1.40	6.90	25
National Institute of Standards and Technology					J Phys Chem 98: 4098-4103 (1994)