BDBM29210 casimiroin

SMILES: COc1cc(=O)n(C)c2c3OCOc3ccc12

InChI Key: InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-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 2 hits for monomerid = 29210   

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
Cytochrome P450 19A1 (Homo sapiens (Human))	BDBM29210 (casimiroin) Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12 Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29210 (casimiroin) Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12 Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	5.41E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)