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BDBM304723 3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(3-((1,1-dioxido-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)propanoic acid::US10144731, Example 8

SMILES: Cc1ccc(cc1CN1CCOc2ncccc2S1(=O)=O)C(CC(O)=O)c1ccc2n(C)nnc2c1C

InChI Key: InChIKey=TUUFGOFVAYQRAJ-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 = 304723   
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))
BDBM304723
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES Cc1ccc(cc1CN1CCOc2ncccc2S1(=O)=O)C(CC(O)=O)c1ccc2n(C)nnc2c1C
Show InChI InChI=1S/C26H27N5O5S/c1-16-6-7-18(21(14-24(32)33)20-8-9-22-25(17(20)2)28-29-30(22)3)13-19(16)15-31-11-12-36-26-23(37(31,34)35)5-4-10-27-26/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,32,33)
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))
BDBM304723
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES Cc1ccc(cc1CN1CCOc2ncccc2S1(=O)=O)C(CC(O)=O)c1ccc2n(C)nnc2c1C
Show InChI InChI=1S/C26H27N5O5S/c1-16-6-7-18(21(14-24(32)33)20-8-9-22-25(17(20)2)28-29-30(22)3)13-19(16)15-31-11-12-36-26-23(37(31,34)35)5-4-10-27-26/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 5.50E+3n/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