Reaction Details Report a problem with these data
Target
NAD(P)H dehydrogenase [quinone] 1
Ligand
BDBM381855
Substrate
n/a
Meas. Tech.
BEAS-2B NQO1 MTT Assay
EC50
5.5±n/a nM
Citation
 Kerns, JK; Callahan, JF; Yan, H; Heightman, TD; Boehm, JC; Woolford, AJ NRF2 regulators US Patent  US10272095 Publication Date 4/30/2019 
Target
Name:
NAD(P)H dehydrogenase [quinone] 1
Synonyms:
Azoreductase | DIA4 | DT-diaphorase | Menadione reductase | NAD(P)H:quinone oxidoreductase 1 | NMOR1 | NQO1 | NQO1_HUMAN | Phylloquinone reductase | QR1 | Quinone Reductase 1 | Quinone reductase 1)
Type:
Homodimer
Mol. Mass.:
30874.82
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
274
Sequence:
MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK
  
Inhibitor
Name:
BDBM381855
Synonyms:
3-(1,4-Dimethyl-1H-1,2,3-benzotriazol-5-yl)-3-{2-oxo-1-[(4-propylcyclohexyl)methyl]-1H,2H,3H,3aH,4H,8bH-indeno[1,2-b]pyrrol-7-yl}propanoic Acid | US10272095, Example 5
Type:
Small organic molecule
Emp. Form.:
C32H40N4O3
Mol. Mass.:
528.685
SMILES:
CCCC1CCC(CN2C3C(CC2=O)Cc2ccc(cc32)C(CC(O)=O)c2ccc3n(C)nnc3c2C)CC1 |(-8.76,-3.7,;-7.22,-3.7,;-6.45,-2.36,;-4.91,-2.36,;-4.14,-1.03,;-2.6,-1.03,;-1.83,-2.36,;-.29,-2.36,;.74,-3.51,;2.28,-3.35,;2.9,-4.75,;1.76,-5.78,;.42,-5.01,;-.98,-5.64,;4.43,-4.59,;4.75,-3.09,;6.09,-2.32,;6.09,-.78,;4.75,-.01,;3.42,-.78,;3.42,-2.32,;4.75,1.53,;6.09,2.3,;7.42,1.53,;7.42,-.01,;8.76,2.3,;3.42,2.3,;3.42,3.84,;2.09,4.61,;.75,3.84,;-.71,4.32,;-1.19,5.78,;-1.62,3.07,;-.71,1.83,;.75,2.3,;2.09,1.53,;2.09,-.01,;-2.6,-3.7,;-4.14,-3.7,)|
Structure:
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