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BDBM304754 3-(3-((5-ethyl-1,1-dioxido-4,5-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2(3H)-yl)methyl)-4-methylphenyl)-3-(1-ethyl-4-methyl-1H-benzo[d][1,2,3]triazol-5-yl)propanoic acid::US10144731, Example 39

SMILES: CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc12

InChI Key: InChIKey=FJBDTVHTQZMFJX-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 = 304754   
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))
BDBM304754
PNG
(3-(3-((5-ethyl-1,1-dioxido-4,5-dihydropyrido[2,3-f...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc12
Show InChI InChI=1S/C29H34N6O4S/c1-5-33-14-15-34(40(38,39)26-8-7-13-30-29(26)33)18-22-16-21(10-9-19(22)3)24(17-27(36)37)23-11-12-25-28(20(23)4)31-32-35(25)6-2/h7-13,16,24H,5-6,14-15,17-18H2,1-4H3,(H,36,37)
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))
BDBM304754
PNG
(3-(3-((5-ethyl-1,1-dioxido-4,5-dihydropyrido[2,3-f...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc12
Show InChI InChI=1S/C29H34N6O4S/c1-5-33-14-15-34(40(38,39)26-8-7-13-30-29(26)33)18-22-16-21(10-9-19(22)3)24(17-27(36)37)23-11-12-25-28(20(23)4)31-32-35(25)6-2/h7-13,16,24H,5-6,14-15,17-18H2,1-4H3,(H,36,37)
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