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BDBM262833 3-[4- (octahydropyrrolo[1,2- a]pyrazin-7- ylamino)cyclohexyl]-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide::US9708336, 686

SMILES: NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC3CNCCN3C2)c1-c1nnn[nH]1)C(F)(F)F

InChI Key: InChIKey=DGVIZAVVSZSSCS-RBAFREBBSA-N

Data: 3 IC50

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 3 hits for monomerid = 262833   
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
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM262833
PNG
(3-[4- (octahydropyrrolo[1,2- a]pyrazin-7- ylamino)...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC3CNCCN3C2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H29F3N8O2S/c22-21(23,24)17-6-5-16(18(19(17)35(25,33)34)20-28-30-31-29-20)12-1-3-13(4-2-12)27-14-9-15-10-26-7-8-32(15)11-14/h5-6,12-15,26-27H,1-4,7-11H2,(H2,25,33,34)(H,28,29,30,31)/t12-,13-,14?,15?
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 31.7n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase VIM-1


(Klebsiella pneumoniae)
BDBM262833
PNG
(3-[4- (octahydropyrrolo[1,2- a]pyrazin-7- ylamino)...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC3CNCCN3C2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H29F3N8O2S/c22-21(23,24)17-6-5-16(18(19(17)35(25,33)34)20-28-30-31-29-20)12-1-3-13(4-2-12)27-14-9-15-10-26-7-8-32(15)11-14/h5-6,12-15,26-27H,1-4,7-11H2,(H2,25,33,34)(H,28,29,30,31)/t12-,13-,14?,15?
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 15.7n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262833
PNG
(3-[4- (octahydropyrrolo[1,2- a]pyrazin-7- ylamino)...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC3CNCCN3C2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H29F3N8O2S/c22-21(23,24)17-6-5-16(18(19(17)35(25,33)34)20-28-30-31-29-20)12-1-3-13(4-2-12)27-14-9-15-10-26-7-8-32(15)11-14/h5-6,12-15,26-27H,1-4,7-11H2,(H2,25,33,34)(H,28,29,30,31)/t12-,13-,14?,15?
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 9.53n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair