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Patent code US10227331

Compile Data Set for Download or QSAR

Found 1137 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM367846
PNG
(3-(2-amino-4- methylbenzo[d]thiazol-7- yl)-6-(azet...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)C2CNC2)c2sc(N)nc12
Show InChI InChI=1S/C18H18N8O4S3/c1-8-2-3-11(15-14(8)22-18(19)31-15)10-4-5-12(32(27,28)9-6-21-7-9)16(33(20,29)30)13(10)17-23-25-26-24-17/h2-5,9,21H,6-7H2,1H3,(H2,19,22)(H2,20,29,30)(H,23,24,25,26)
PDB

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US Patent
n/an/a 0.0240n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367839
PNG
((2-amino-3- cyanophenyl) boronic acid | US10227331...)
Show SMILES Nc1c(cccc1B(O)O)C#N
Show InChI InChI=1S/C7H7BN2O2/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-3,11-12H,10H2
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US Patent
n/an/a 0.0290n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367851
PNG
(2-amino-4-(4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2...)
Show SMILES Nc1nc2c(ccc(C(O)=O)c2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C18H16N8O6S3/c19-18-22-13-9(1-2-10(17(27)28)14(13)33-18)8-3-4-11(34(29,30)7-5-21-6-7)15(35(20,31)32)12(8)16-23-25-26-24-16/h1-4,7,21H,5-6H2,(H2,19,22)(H,27,28)(H2,20,31,32)(H,23,24,25,26)
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n/an/a 0.0290n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367852
PNG
(2-amino-4-(4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2...)
Show SMILES NC(=O)c1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)C2CNC2)c2nc(N)sc12
Show InChI InChI=1S/C18H17N9O5S3/c19-16(28)10-2-1-9(13-14(10)33-18(20)23-13)8-3-4-11(34(29,30)7-5-22-6-7)15(35(21,31)32)12(8)17-24-26-27-25-17/h1-4,7,22H,5-6H2,(H2,19,28)(H2,20,23)(H2,21,31,32)(H,24,25,26,27)
PDB

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n/an/a 0.0300n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
VIM-1


(Pseudomonas aeruginosa)
BDBM368120
PNG
(3-(2-(2-amino-1,1- difluoroethyl)-1H- benzo[d]imid...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(nc23)C(F)(F)CN)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H19F2N9O4S2/c19-18(20,8-22)17-24-11-3-1-2-10(14(11)25-17)9-4-5-12(34(30,31)7-6-21)15(35(23,32)33)13(9)16-26-28-29-27-16/h1-5H,6-8,21-22H2,(H,24,25)(H2,23,32,33)(H,26,27,28,29)
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US Patent
n/an/a 0.0310n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368130
PNG
(3-(2-aminobenzo[d]thiazol-4-yl)-6-(azetidin-3-ylsu...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C17H16N8O4S3/c18-17-21-14-10(2-1-3-11(14)30-17)9-4-5-12(31(26,27)8-6-20-7-8)15(32(19,28)29)13(9)16-22-24-25-23-16/h1-5,8,20H,6-7H2,(H2,18,21)(H2,19,28,29)(H,22,23,24,25)
PDB

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n/an/a 0.0310n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368046
PNG
(3-(2-aminobenzo[d]thiazol-4-yl)-6-(pyridin-2-ylsul...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C19H14N8O4S3/c20-19-23-16-11(4-3-5-12(16)32-19)10-7-8-13(33(28,29)14-6-1-2-9-22-14)17(34(21,30)31)15(10)18-24-26-27-25-18/h1-9H,(H2,20,23)(H2,21,30,31)(H,24,25,26,27)
PDB

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n/an/a 0.0320n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367845
PNG
(3-(2-amino-7- methylbenzo[d]thiazol-4- yl)-6-(azet...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)C2CNC2)c2nc(N)sc12
Show InChI InChI=1S/C18H18N8O4S3/c1-8-2-3-11(14-15(8)31-18(19)22-14)10-4-5-12(32(27,28)9-6-21-7-9)16(33(20,29)30)13(10)17-23-25-26-24-17/h2-5,9,21H,6-7H2,1H3,(H2,19,22)(H2,20,29,30)(H,23,24,25,26)
PDB

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US Patent
n/an/a 0.0330n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368120
PNG
(3-(2-(2-amino-1,1- difluoroethyl)-1H- benzo[d]imid...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(nc23)C(F)(F)CN)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H19F2N9O4S2/c19-18(20,8-22)17-24-11-3-1-2-10(14(11)25-17)9-4-5-12(34(30,31)7-6-21)15(35(23,32)33)13(9)16-26-28-29-27-16/h1-5H,6-8,21-22H2,(H,24,25)(H2,23,32,33)(H,26,27,28,29)
PDB

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US Patent
n/an/a 0.0370n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368001
PNG
(3-(2-amino-7- methylbenzo[d]thiazol-4-yl)-6- ((S)-...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)[C@H]2CCNC2)c2nc(N)sc12
Show InChI InChI=1/C19H20N8O4S3/c1-9-2-3-12(15-16(9)32-19(20)23-15)11-4-5-13(33(28,29)10-6-7-22-8-10)17(34(21,30)31)14(11)18-24-26-27-25-18/h2-5,10,22H,6-8H2,1H3,(H2,20,23)(H2,21,30,31)(H,24,25,26,27)/t10-/s2
PDB

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n/an/a 0.0440n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM368054
PNG
(4'- (Cyclopropanesulfonamido)- 4-(methylsulfonyl)-...)
Show SMILES CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H18N6O6S3/c1-30(24,25)14-9-8-13(15(16(14)31(18,26)27)17-19-22-23-20-17)10-2-4-11(5-3-10)21-32(28,29)12-6-7-12/h2-5,8-9,12,21H,6-7H2,1H3,(H2,18,26,27)(H,19,20,22,23)
PDB

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US Patent
n/an/a 0.0440n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368065
PNG
(Methyl 4-(4-(azetidin-3-yl sulfonyl)-3-sulfamoyl-2...)
Show SMILES COC(=O)c1nc2c(cccc2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C19H18N8O6S2/c1-33-19(28)18-22-12-4-2-3-11(15(12)23-18)10-5-6-13(34(29,30)9-7-21-8-9)16(35(20,31)32)14(10)17-24-26-27-25-17/h2-6,9,21H,7-8H2,1H3,(H,22,23)(H2,20,31,32)(H,24,25,26,27)
PDB

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n/an/a 0.0460n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367841
PNG
((1H- benzo[d]imidazol- 4-yl)boronic acid | US10227...)
Show SMILES OB(O)c1cccc2[nH]cnc12
Show InChI InChI=1S/C7H7BN2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4,11-12H,(H,9,10)
PDB

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US Patent
n/an/a 0.0490n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367893
PNG
((R)-benzyl tert-butyl (3-((2- (N,N-bis(4- methoxyb...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1/C47H52IN7O11S2/c1-47(2,3)66-45(56)49-26-36(50-46(57)65-30-35-10-8-7-9-11-35)31-67(58,59)41-25-24-40(48)42(44-51-53-55(52-44)29-34-16-22-39(64-6)23-17-34)43(41)68(60,61)54(27-32-12-18-37(62-4)19-13-32)28-33-14-20-38(63-5)21-15-33/h7-25,36H,26-31H2,1-6H3,(H,49,56)(H,50,57)/t36-/s2
PDB

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n/an/a 0.0510n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368136
PNG
(7-(4-((2-aminoethyl)sulfonyl)-3-sulfamoyl-2-(2H-te...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3cc([nH]c23)C(N)=O)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H18N8O5S2/c19-6-7-32(28,29)13-5-4-10(14(16(13)33(21,30)31)18-23-25-26-24-18)11-3-1-2-9-8-12(17(20)27)22-15(9)11/h1-5,8,22H,6-7,19H2,(H2,20,27)(H2,21,30,31)(H,23,24,25,26)
PDB

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US Patent
n/an/a 0.0510n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367898
PNG
(6-(2-aminoethylsulfonyl)-2-(2H-tetrazol-5-yl)-3-(2...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3sc(NC(N)=O)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H17N9O5S3/c18-6-7-33(28,29)11-5-4-8(12(14(11)34(20,30)31)15-23-25-26-24-15)9-2-1-3-10-13(9)21-17(32-10)22-16(19)27/h1-5H,6-7,18H2,(H2,20,30,31)(H3,19,21,22,27)(H,23,24,25,26)
PDB

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US Patent
n/an/a 0.0510n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367901
PNG
(4-(4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetr...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3sc(nc23)C(O)=O)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H15N7O6S3/c18-6-7-32(27,28)11-5-4-8(12(14(11)33(19,29)30)15-21-23-24-22-15)9-2-1-3-10-13(9)20-16(31-10)17(25)26/h1-5H,6-7,18H2,(H,25,26)(H2,19,29,30)(H,21,22,23,24)
PDB

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n/an/a 0.0520n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368094
PNG
(6-((S)-3-amino-2-hydroxypropylsulfonyl)-3-(2-amino...)
Show SMILES NC[C@H](O)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C17H18N8O5S3/c18-6-8(26)7-32(27,28)12-5-4-9(10-2-1-3-11-14(10)21-17(19)31-11)13(15(12)33(20,29)30)16-22-24-25-23-16/h1-5,8,26H,6-7,18H2,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)/t8-/s2
PDB

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US Patent
n/an/a 0.0560n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367891
PNG
((S)-tert-butyl (1-((2-(N,N-bis(4- methoxybenzyl)su...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)C[C@H](CO)NC(=O)OC(C)(C)C)cc1
Show InChI InChI=1/C39H45IN6O10S2/c1-39(2,3)56-38(48)41-29(24-47)25-57(49,50)34-20-19-33(40)35(37-42-44-46(43-37)23-28-11-17-32(55-6)18-12-28)36(34)58(51,52)45(21-26-7-13-30(53-4)14-8-26)22-27-9-15-31(54-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,41,48)/t29-/s2
PDB

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n/an/a 0.0580n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367910
PNG
(6-(3-amino-2-hydroxypropylsulfonyl)-3-(2-aminobenz...)
Show SMILES NCC(O)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C17H18N8O5S3/c18-6-8(26)7-32(27,28)12-5-4-9(10-2-1-3-11-14(10)21-17(19)31-11)13(15(12)33(20,29)30)16-22-24-25-23-16/h1-5,8,26H,6-7,18H2,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)
PDB

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UniChem
US Patent
n/an/a 0.0640n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368173
PNG
((R)-3-(2-amino-1H- benzo[d]imidazol-4-yl)-6- ((2,3...)
Show SMILES NC[C@@H](N)CS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2cn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C18H21N9O4S2/c19-6-9(20)8-32(28,29)14-5-4-10(11-2-1-3-12-16(11)25-18(21)24-12)15(13-7-23-27-26-13)17(14)33(22,30)31/h1-5,7,9H,6,8,19-20H2,(H3,21,24,25)(H2,22,30,31)(H,23,26,27)/t9-/s2
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n/an/a 0.0650n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368165
PNG
((R)-6-((3-amino-2- hydroxypropyl)sulfonyl)- 3-(2- ...)
Show SMILES NC[C@@H](O)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C17H18N8O5S3/c18-6-8(26)7-32(27,28)12-5-4-9(10-2-1-3-11-14(10)21-17(19)31-11)13(15(12)33(20,29)30)16-22-24-25-23-16/h1-5,8,26H,6-7,18H2,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)/t8-/s2
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n/an/a 0.0660n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368162
PNG
(3-(2-Aminobenzo[d]thiazol-4-yl)-6-(((3 S,5S)-5-(hy...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)[C@@H]1CN[C@H](CO)C1
Show InChI InChI=1/C19H20N8O5S3/c20-19-23-16-12(2-1-3-13(16)33-19)11-4-5-14(34(29,30)10-6-9(8-28)22-7-10)17(35(21,31)32)15(11)18-24-26-27-25-18/h1-5,9-10,22,28H,6-8H2,(H2,20,23)(H2,21,31,32)(H,24,25,26,27)/t9-,10-/s2
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n/an/a 0.0660n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368000
PNG
(3-(2-amino-7- methylbenzo[d]thiazol-4-yl)-6- ((R)-...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)[C@@H]2CCNC2)c2nc(N)sc12
Show InChI InChI=1/C19H20N8O4S3/c1-9-2-3-12(15-16(9)32-19(20)23-15)11-4-5-13(33(28,29)10-6-7-22-8-10)17(34(21,30)31)14(11)18-24-26-27-25-18/h2-5,10,22H,6-8H2,1H3,(H2,20,23)(H2,21,30,31)(H,24,25,26,27)/t10-/s2
PDB

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n/an/a 0.0690n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367848
PNG
(3-(3-aminoisoquinolin-8- yl)-6-(azetidin-3- ylsulf...)
Show SMILES Nc1cc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)S(=O)(=O)C3CNC3)c2cn1
Show InChI InChI=1S/C19H18N8O4S2/c20-16-6-10-2-1-3-12(14(10)9-23-16)13-4-5-15(32(28,29)11-7-22-8-11)18(33(21,30)31)17(13)19-24-26-27-25-19/h1-6,9,11,22H,7-8H2,(H2,20,23)(H2,21,30,31)(H,24,25,26,27)
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n/an/a 0.0700n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367881
PNG
(4-(4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(1H-tet...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3sc(nc23)C(O)=O)c1-c1nnn[nH]1)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C18H15N7O6S3/c19-34(30,31)15-12(33(28,29)8-6-20-7-8)5-4-9(13(15)16-22-24-25-23-16)10-2-1-3-11-14(10)21-17(32-11)18(26)27/h1-5,8,20H,6-7H2,(H,26,27)(H2,19,30,31)(H,22,23,24,25)
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n/an/a 0.0710n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367847
PNG
(3-(2-amino-7- (trifluoromethyl)benzo[d] thiazol-4-...)
Show SMILES Nc1nc2c(ccc(c2s1)C(F)(F)F)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C18H15F3N8O4S3/c19-18(20,21)10-3-1-9(13-14(10)34-17(22)25-13)8-2-4-11(35(30,31)7-5-24-6-7)15(36(23,32)33)12(8)16-26-28-29-27-16/h1-4,7,24H,5-6H2,(H2,22,25)(H2,23,32,33)(H,26,27,28,29)
PDB

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n/an/a 0.0710n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368138
PNG
(3-(2-(methylsulfonamido)benzo[d]thiazol-4-yl)-6-(p...)
Show SMILES CNc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CCNCC1
Show InChI InChI=1S/C20H22N8O4S3/c1-22-20-24-17-13(3-2-4-14(17)33-20)12-5-6-15(34(29,30)11-7-9-23-10-8-11)18(35(21,31)32)16(12)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H,22,24)(H2,21,31,32)(H,25,26,27,28)
PDB

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n/an/a 0.0720n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367906
PNG
(3-(2-aminobenzo[d]thiazol-4-yl)-6-((S)-2-aminoprop...)
Show SMILES C[C@H](N)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C17H18N8O4S3/c1-8(18)7-31(26,27)12-6-5-9(10-3-2-4-11-14(10)21-17(19)30-11)13(15(12)32(20,28)29)16-22-24-25-23-16/h2-6,8H,7,18H2,1H3,(H2,19,21)(H2,20,28,29)(H,22,23,24,25)/t8-/s2
PDB

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n/an/a 0.0730n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368064
PNG
(3-(2-Amino-7-fluoro-1H-benzo[d]imidazol-4-yl)-6-(a...)
Show SMILES Nc1nc2c(ccc(F)c2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C17H16FN9O4S2/c18-10-3-1-9(13-14(10)23-17(19)22-13)8-2-4-11(32(28,29)7-5-21-6-7)15(33(20,30)31)12(8)16-24-26-27-25-16/h1-4,7,21H,5-6H2,(H3,19,22,23)(H2,20,30,31)(H,24,25,26,27)
PDB

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n/an/a 0.0730n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367903
PNG
(6-(2-aminoethylsulfonyl)-3-(2-(methylamino)benzo[d...)
Show SMILES CNc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)CCN
Show InChI InChI=1S/C17H18N8O4S3/c1-20-17-21-14-10(3-2-4-11(14)30-17)9-5-6-12(31(26,27)8-7-18)15(32(19,28)29)13(9)16-22-24-25-23-16/h2-6H,7-8,18H2,1H3,(H,20,21)(H2,19,28,29)(H,22,23,24,25)
PDB

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n/an/a 0.0750n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM368000
PNG
(3-(2-amino-7- methylbenzo[d]thiazol-4-yl)-6- ((R)-...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)[C@@H]2CCNC2)c2nc(N)sc12
Show InChI InChI=1/C19H20N8O4S3/c1-9-2-3-12(15-16(9)32-19(20)23-15)11-4-5-13(33(28,29)10-6-7-22-8-10)17(34(21,30)31)14(11)18-24-26-27-25-18/h2-5,10,22H,6-8H2,1H3,(H2,20,23)(H2,21,30,31)(H,24,25,26,27)/t10-/s2
PDB

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n/an/a 0.0760n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368139
PNG
(3-(2-aminobenzo[d]thiazol-4-yl)-6-((2-(dimethylami...)
Show SMILES CN(C)CCS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H20N8O4S3/c1-26(2)8-9-32(27,28)13-7-6-10(11-4-3-5-12-15(11)21-18(19)31-12)14(16(13)33(20,29)30)17-22-24-25-23-17/h3-7H,8-9H2,1-2H3,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)
PDB

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n/an/a 0.0760n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367897
PNG
(US10227331, Example 84 | ethyl 4-(4-(2- aminoethyl...)
Show SMILES CCOC(=O)Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)CCN
Show InChI InChI=1S/C19H20N8O6S3/c1-2-33-19(28)23-18-22-15-11(4-3-5-12(15)34-18)10-6-7-13(35(29,30)9-8-20)16(36(21,31)32)14(10)17-24-26-27-25-17/h3-7H,2,8-9,20H2,1H3,(H2,21,31,32)(H,22,23,28)(H,24,25,26,27)
PDB

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n/an/a 0.0780n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368075
PNG
(3-(2-amino-5-fluoro-1H- benzo[d]imidazol-7-yl)-6- ...)
Show SMILES Nc1nc2cc(F)cc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)S(=O)(=O)C3CNC3)c2[nH]1
Show InChI InChI=1S/C17H16FN9O4S2/c18-7-3-10(14-11(4-7)22-17(19)23-14)9-1-2-12(32(28,29)8-5-21-6-8)15(33(20,30)31)13(9)16-24-26-27-25-16/h1-4,8,21H,5-6H2,(H3,19,22,23)(H2,20,30,31)(H,24,25,26,27)
PDB

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n/an/a 0.0800n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367850
PNG
(3-(2-amino-4-oxo-3,4- dihydroquinazolin-8-yl)-6- (...)
Show SMILES Nc1nc2c(cccc2c(=O)[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C18H17N9O5S2/c19-18-22-14-10(2-1-3-11(14)17(28)23-18)9-4-5-12(33(29,30)8-6-21-7-8)15(34(20,31)32)13(9)16-24-26-27-25-16/h1-5,8,21H,6-7H2,(H2,20,31,32)(H3,19,22,23,28)(H,24,25,26,27)
PDB

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n/an/a 0.0810n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368192
PNG
((R)-6-((3-amino-2-hydroxypropyl)sulfonyl)-3-(2-ami...)
Show SMILES NC[C@@H](O)CS(=O)(=O)c1ccc(-c2cc(I)cc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C17H18IN9O5S2/c18-7-3-10(14-11(4-7)22-17(20)23-14)9-1-2-12(33(29,30)6-8(28)5-19)15(34(21,31)32)13(9)16-24-26-27-25-16/h1-4,8,28H,5-6,19H2,(H3,20,22,23)(H2,21,31,32)(H,24,25,26,27)/t8-/s2
PDB

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n/an/a 0.0810n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367868
PNG
(3-(2-amino-1H- benzo[d]imidazol-4-yl)-6-(1- (methy...)
Show SMILES CS(=O)(=O)N1CC(C1)S(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H19N9O6S3/c1-34(28,29)27-7-9(8-27)35(30,31)13-6-5-10(11-3-2-4-12-15(11)22-18(19)21-12)14(16(13)36(20,32)33)17-23-25-26-24-17/h2-6,9H,7-8H2,1H3,(H3,19,21,22)(H2,20,32,33)(H,23,24,25,26)
PDB

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n/an/a 0.0820n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368067
PNG
(4-(4-(Azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tet...)
Show SMILES NC(=O)c1nc2c(cccc2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C18H17N9O5S2/c19-16(28)18-22-11-3-1-2-10(14(11)23-18)9-4-5-12(33(29,30)8-6-21-7-8)15(34(20,31)32)13(9)17-24-26-27-25-17/h1-5,8,21H,6-7H2,(H2,19,28)(H,22,23)(H2,20,31,32)(H,24,25,26,27)
PDB

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n/an/a 0.0830n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367856
PNG
(3-(2-amino-1H- benzo[d]imidazol-4-yl)-6- (azetidin...)
Show SMILES Nc1nc2c(cccc2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C17H17N9O4S2/c18-17-21-11-3-1-2-10(14(11)22-17)9-4-5-12(31(27,28)8-6-20-7-8)15(32(19,29)30)13(9)16-23-25-26-24-16/h1-5,8,20H,6-7H2,(H3,18,21,22)(H2,19,29,30)(H,23,24,25,26)
PDB

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n/an/a 0.0830n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367993
PNG
(3-(2-aminobenzo[d]thiazol-4- yl)-6-((1s,3s)-3- ami...)
Show SMILES N[C@H]1C[C@H](C1)S(=O)(=O)c1ccc(-c2cccc3[S]=C(N)Nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C18H18N8O4S3/c19-8-6-9(7-8)32(27,28)13-5-4-10(11-2-1-3-12-15(11)22-18(20)31-12)14(16(13)33(21,29)30)17-23-25-26-24-17/h1-5,8-9H,6-7,19H2,(H2,20,22)(H2,21,29,30)(H,23,24,25,26)/t8-,9+
PDB

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PC sid
UniChem
US Patent
n/an/a 0.0830n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368107
PNG
(4-(4-((S)-2-aminopropylsulfonyl)-3-sulfamoyl-2-(2H...)
Show SMILES C[C@H](N)CS(=O)(=O)c1ccc(-c2cccc3[nH]c(nc23)C(O)=O)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1/C18H18N8O6S2/c1-8(19)7-33(29,30)12-6-5-9(13(15(12)34(20,31)32)16-23-25-26-24-16)10-3-2-4-11-14(10)22-17(21-11)18(27)28/h2-6,8H,7,19H2,1H3,(H,21,22)(H,27,28)(H2,20,31,32)(H,23,24,25,26)/t8-/s2
PDB

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UniChem
US Patent
n/an/a 0.0830n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM367893
PNG
((R)-benzyl tert-butyl (3-((2- (N,N-bis(4- methoxyb...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1/C47H52IN7O11S2/c1-47(2,3)66-45(56)49-26-36(50-46(57)65-30-35-10-8-7-9-11-35)31-67(58,59)41-25-24-40(48)42(44-51-53-55(52-44)29-34-16-22-39(64-6)23-17-34)43(41)68(60,61)54(27-32-12-18-37(62-4)19-13-32)28-33-14-20-38(63-5)21-15-33/h7-25,36H,26-31H2,1-6H3,(H,49,56)(H,50,57)/t36-/s2
PDB

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US Patent
n/an/a 0.0850n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367843
PNG
(3-(2-aminobenzo[d]oxazol- 4-yl)-6-(azetidin-3- yls...)
Show SMILES Nc1nc2c(cccc2o1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C17H16N8O5S2/c18-17-21-14-10(2-1-3-11(14)30-17)9-4-5-12(31(26,27)8-6-20-7-8)15(32(19,28)29)13(9)16-22-24-25-23-16/h1-5,8,20H,6-7H2,(H2,18,21)(H2,19,28,29)(H,22,23,24,25)
PDB

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US Patent
n/an/a 0.0850n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
VIM-1


(Pseudomonas aeruginosa)
BDBM367898
PNG
(6-(2-aminoethylsulfonyl)-2-(2H-tetrazol-5-yl)-3-(2...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3sc(NC(N)=O)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H17N9O5S3/c18-6-7-33(28,29)11-5-4-8(12(14(11)34(20,30)31)15-23-25-26-24-15)9-2-1-3-10-13(9)21-17(32-10)22-16(19)27/h1-5H,6-7,18H2,(H2,20,30,31)(H3,19,21,22,27)(H,23,24,25,26)
PDB

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US Patent
n/an/a 0.0860n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367895
PNG
(N-(4-(4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-t...)
Show SMILES CC(=O)Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)CCN
Show InChI InChI=1S/C18H18N8O5S3/c1-9(27)21-18-22-15-11(3-2-4-12(15)32-18)10-5-6-13(33(28,29)8-7-19)16(34(20,30)31)14(10)17-23-25-26-24-17/h2-6H,7-8,19H2,1H3,(H2,20,30,31)(H,21,22,27)(H,23,24,25,26)
PDB

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US Patent
n/an/a 0.0870n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
VIM-1


(Pseudomonas aeruginosa)
BDBM368054
PNG
(4'- (Cyclopropanesulfonamido)- 4-(methylsulfonyl)-...)
Show SMILES CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H18N6O6S3/c1-30(24,25)14-9-8-13(15(16(14)31(18,26)27)17-19-22-23-20-17)10-2-4-11(5-3-10)21-32(28,29)12-6-7-12/h2-5,8-9,12,21H,6-7H2,1H3,(H2,18,26,27)(H,19,20,22,23)
PDB

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US Patent
n/an/a 0.0870n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM368120
PNG
(3-(2-(2-amino-1,1- difluoroethyl)-1H- benzo[d]imid...)
Show SMILES NCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(nc23)C(F)(F)CN)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H19F2N9O4S2/c19-18(20,8-22)17-24-11-3-1-2-10(14(11)25-17)9-4-5-12(34(30,31)7-6-21)15(35(23,32)33)13(9)16-26-28-29-27-16/h1-5H,6-8,21-22H2,(H,24,25)(H2,23,32,33)(H,26,27,28,29)
PDB

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US Patent
n/an/a 0.0870n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM368122
PNG
(6-(azetidin-3-ylsulfonyl)-3-(2-hydroxybenzo[d]thia...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3sc(O)nc23)c1-c1nn[nH]n1)S(=O)(=O)C1CNC1
Show InChI InChI=1S/C17H15N7O5S3/c18-32(28,29)15-12(31(26,27)8-6-19-7-8)5-4-9(13(15)16-21-23-24-22-16)10-2-1-3-11-14(10)20-17(25)30-11/h1-5,8,19H,6-7H2,(H,20,25)(H2,18,28,29)(H,21,22,23,24)
PDB

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UniChem
US Patent
n/an/a 0.0890n/an/an/an/an/an/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 US10227331 (2019)

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


(Klebsiella pneumoniae)
BDBM367828
PNG
(3-(2-Amino-7-methyl-1H-benzo[d]imidazol-4-yl)-6-(a...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)C2CNC2)c2nc(N)[nH]c12
Show InChI InChI=1S/C18H19N9O4S2/c1-8-2-3-11(15-14(8)22-18(19)23-15)10-4-5-12(32(28,29)9-6-21-7-9)16(33(20,30)31)13(10)17-24-26-27-25-17/h2-5,9,21H,6-7H2,1H3,(H3,19,22,23)(H2,20,30,31)(H,24,25,26,27)
PDB

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n/an/a 0.0900n/an/an/an/an/an/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 US10227331 (2019)

More data for this
Ligand-Target Pair
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