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BDBM304414 3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-((5-methyl-1,1-dioxido-4,5-dihydrobenzo[f][1,2,5]thiadiazepin-2(3H)-yl)methyl)phenyl)propanoic acid::US10144731, Example 1

SMILES: COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1

InChI Key: InChIKey=IJHWQGAWCBWPSG-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 = 304414   
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))
BDBM304414
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
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))
BDBM304414
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
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