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BDBM304750 3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-3-(1-ethyl-4-methyl-1H-benzo[d][1,2,3]triazol-5-yl)propanoic acid::US10144731, Example 35

SMILES: CCC1CN(C(C)c2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2ccccc2O1

InChI Key: InChIKey=AKHCBMLHZMAGJM-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 = 304750   
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))
BDBM304750
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(C(C)c2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C31H36N4O5S/c1-6-23-18-35(41(38,39)29-11-9-8-10-28(29)40-23)21(5)25-16-22(13-12-19(25)3)26(17-30(36)37)24-14-15-27-31(20(24)4)32-33-34(27)7-2/h8-16,21,23,26H,6-7,17-18H2,1-5H3,(H,36,37)
PDB

GoogleScholar
AffyNet 
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)
BDBM304750
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(C(C)c2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C31H36N4O5S/c1-6-23-18-35(41(38,39)29-11-9-8-10-28(29)40-23)21(5)25-16-22(13-12-19(25)3)26(17-30(36)37)24-14-15-27-31(20(24)4)32-33-34(27)7-2/h8-16,21,23,26H,6-7,17-18H2,1-5H3,(H,36,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 55n/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