BindingDB logo
myBDB logout

BDBM304747 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-methyl-1H-benzo[d][1,2,3]triazol-5-yl)propanoic acid::US10144731, Example 33

SMILES: CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2)S(=O)(=O)c2cccnc12

InChI Key: InChIKey=WAXBHHQLKYBNQI-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 = 304747   
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))
BDBM304747
PNG
(3-(3-((5-ethyl-1,1-dioxido-4,5-dihydropyrido[2,3-f...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2)S(=O)(=O)c2cccnc12
Show InChI InChI=1S/C27H30N6O4S/c1-4-32-12-13-33(38(36,37)25-6-5-11-28-27(25)32)17-21-14-19(8-7-18(21)2)22(16-26(34)35)20-9-10-24-23(15-20)29-30-31(24)3/h5-11,14-15,22H,4,12-13,16-17H2,1-3H3,(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))
BDBM304747
PNG
(3-(3-((5-ethyl-1,1-dioxido-4,5-dihydropyrido[2,3-f...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2)S(=O)(=O)c2cccnc12
Show InChI InChI=1S/C27H30N6O4S/c1-4-32-12-13-33(38(36,37)25-6-5-11-28-27(25)32)17-21-14-19(8-7-18(21)2)22(16-26(34)35)20-9-10-24-23(15-20)29-30-31(24)3/h5-11,14-15,22H,4,12-13,16-17H2,1-3H3,(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