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BDBM304746 3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-3-(1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)propanoic acid::US10144731, Example 32

SMILES: CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1

InChI Key: InChIKey=UHPAVJXNZSOPQI-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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 = 304746   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304746
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N4O5S/c1-4-22-17-32(38(35,36)27-8-6-5-7-26(27)37-22)16-21-13-19(10-9-18(21)2)23(15-28(33)34)20-11-12-25-24(14-20)29-30-31(25)3/h5-14,22-23H,4,15-17H2,1-3H3,(H,33,34)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304746
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N4O5S/c1-4-22-17-32(38(35,36)27-8-6-5-7-26(27)37-22)16-21-13-19(10-9-18(21)2)23(15-28(33)34)20-11-12-25-24(14-20)29-30-31(25)3/h5-14,22-23H,4,15-17H2,1-3H3,(H,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 550n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair