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BDBM96145 (+)-trans-ethyl-khellactone::(9S,10R)-10-ethoxy-8,8-dimethyl-9-oxidanyl-9,10-dihydropyrano[2,3-f]chromen-2-one::(9S,10R)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f][1]benzopyran-2-one::(9S,10R)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one::MLS002472917::SMR001397028::cid_44144312

InChI string: InChI=1S/C16H18O5/c1-4-19-14-12-10(21-16(2,3)15(14)18)7-5-9-6-8-11(17)20-13(9)12/h5-8,14-15,18H,4H2,1-3H3/t14-,15+/m1/s1

SMILES: CCO[C@H]1[C@H](O)C(C)(C)Oc2ccc3ccc(=O)oc3c12

InChI Key: InChIKey=UCLKQWHJVUDTFJ-CABCVRRESA-N

Data: 1 IC50

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 = 96145   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM96145
PNG
((+)-trans-ethyl-khellactone | (9S,10R)-10-ethoxy-8...)
Show SMILES CCO[C@H]1[C@H](O)C(C)(C)Oc2ccc3ccc(=O)oc3c12
Show InChI InChI=1S/C16H18O5/c1-4-19-14-12-10(21-16(2,3)15(14)18)7-5-9-6-8-11(17)20-13(9)12/h5-8,14-15,18H,4H2,1-3H3/t14-,15+/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
n/an/a>1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair