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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262842
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
42.3±n/a nM
Comments
extracted
Citation
 Mandal, M; Tang, H; Xiao, L; Su, J; Li, G; Yang, S; Pan, W; Tang, H; DeJesus, R; Hicks, J; Lombardo, M; Chu, H; Hagmann, W; Pasternak, A; Gu, X; Jiang, J; Dong, S; Ding, F; London, C; Biswas, D; Young, K; Hunter, DN; Zhao, Z; Yang, D Metallo-beta-lactamase inhibitors US Patent  US9708336 Publication Date 7/18/2017 
Target
Name:
Metallo-beta-lactamase type 2
Synonyms:
B2 metallo-beta-lactamase | BLA-IMP | BLAB_SERMA | Beta-lactamase type II | IMP-1 | Metallo-beta-lactamase type II
Type:
undefined
Mol. Mass.:
27125.88
Organism:
Serratia marcescens
Description:
P52699
Residue:
246
Sequence:
MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN
  
Inhibitor
Name:
BDBM262842
Synonyms:
3-[4-(azepan-4- ylamino)cyclohexyl]-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 695
Type:
Small organic molecule
Emp. Form.:
C20H28F3N7O2S
Mol. Mass.:
487.542
SMILES:
NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCCNCC2)c1-c1nnn[nH]1)C(F)(F)F |r,wU:9.8,wD:12.15,(7.69,1.13,;6.35,.36,;7.69,-.41,;7.12,1.69,;5.02,-.41,;5.02,-1.95,;3.69,-2.72,;2.35,-1.95,;2.35,-.41,;1.02,.36,;-.31,-.41,;-1.65,.36,;-1.65,1.9,;-.31,2.67,;1.02,1.9,;-2.98,2.67,;-4.31,1.9,;-5.52,2.86,;-7.02,2.51,;-7.69,1.13,;-7.02,-.26,;-5.52,-.61,;-4.31,.36,;3.69,.36,;3.69,1.9,;2.44,2.8,;2.92,4.26,;4.46,4.26,;4.93,2.8,;6.35,-2.72,;7.69,-1.95,;6.35,-4.26,;7.69,-3.49,)|
Structure:
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