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Patent code US10221163

Compile Data Set for Download or QSAR

Found 1497 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)
BDBM360968
PNG
(4-(4-(2-aminobenzo [d]thiazol-4-yl)-2- sulfamoyl-3...)
Show SMILES NC(CCNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O)C(F)F
Show InChI InChI=1S/C18H19F2N9O4S3/c19-16(20)10(21)6-7-24-36(32,33)12-5-4-8(9-2-1-3-11-14(9)25-18(22)34-11)13(15(12)35(23,30)31)17-26-28-29-27-17/h1-5,10,16,24H,6-7,21H2,(H2,22,25)(H2,23,30,31)(H,26,27,28,29)
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n/an/a 0.00700n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360881
PNG
(4-(2-amino-1,3- benzothiazol-4-yl)-N1-{[1- (hydrox...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)NCC1(CO)CC1
Show InChI InChI=1S/C19H20N8O5S3/c20-18-23-15-11(2-1-3-12(15)33-18)10-4-5-13(35(31,32)22-8-19(9-28)6-7-19)16(34(21,29)30)14(10)17-24-26-27-25-17/h1-5,22,28H,6-9H2,(H2,20,23)(H2,21,29,30)(H,24,25,26,27)
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n/an/a 0.00800n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361091
PNG
((3R)-3-{[4-(2-amino-1H-1,3-benzodiazol-4-yl)-2-sul...)
Show SMILES C[N]1(CCN)CC[C@@H](C1)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C21H26N11O4S2/c1-32(10-8-22)9-7-12(11-32)29-38(35,36)16-6-5-13(14-3-2-4-15-18(14)26-21(23)25-15)17(19(16)37(24,33)34)20-27-30-31-28-20/h2-6,12,29H,7-11,22H2,1H3,(H2,23,25)(H2,24,33,34)/b14-13+/t12-/m0/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360961
PNG
(2-(4-(2- aminobenzo[d] thiazol-4-yl)-2- sulfamoyl-...)
Show SMILES CC(C)(CN)NS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,8-19)25-34(30,31)12-7-6-9(10-4-3-5-11-14(10)22-17(20)32-11)13(15(12)33(21,28)29)16-23-26-27-24-16/h3-7,25H,8,19H2,1-2H3,(H2,20,22)(H2,21,28,29)(H,23,24,26,27)
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n/an/a 0.0130n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361080
PNG
(US10221163, Example 237)
Show SMILES C[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc3[nH]nnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C16H16N10O4S2/c1-8(7-17)23-32(29,30)12-6-5-9(10-3-2-4-11-14(10)20-24-19-11)13(15(12)31(18,27)28)16-21-25-26-22-16/h2-6,8,23H,7,17H2,1H3,(H2,18,27,28)/b10-9+/t8-/m1/s1
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n/an/a 0.0130n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361341
PNG
((R)-N1-(4-aminobutan-2- yl)-4-(6-aminopyridin-3- y...)
Show SMILES C[C@H](CCN)NS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C16H21N9O4S2/c1-9(6-7-17)23-31(28,29)12-4-3-11(10-2-5-13(18)20-8-10)14(15(12)30(19,26)27)16-21-24-25-22-16/h2-5,8-9,23H,6-7,17H2,1H3,(H2,18,20)(H2,19,26,27)(H,21,22,24,25)/t9-/m1/s1
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n/an/a 0.0150n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361172
PNG
(4-(2-Amino-7-methyl-1H-benzo[d]imidazol-4-yl)-N1-(...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)NCCN)c2nc(N)[nH]c12
Show InChI InChI=1S/C17H18N10O4S2/c1-8-2-3-10(14-13(8)22-17(19)23-14)9-4-5-11(33(30,31)21-7-6-18)15(32(20,28)29)12(9)16-24-26-27-25-16/h2-5,21H,6-7,18H2,1H3,(H2,19,22)(H2,20,28,29)/b10-9+
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n/an/a 0.0150n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361092
PNG
((3S)-3-{[4-(2-amino-1H-1,3-benzodiazol-4-yl)-2-sul...)
Show SMILES C[N+]1(CCN)CC[C@@H](C1)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C21H26N11O4S2/c1-32(10-8-22)9-7-12(11-32)29-38(35,36)16-6-5-13(14-3-2-4-15-18(14)26-21(23)25-15)17(19(16)37(24,33)34)20-27-30-31-28-20/h2-6,12,29H,7-11,22H2,1H3,(H2,23,25)(H2,24,33,34)/q+1/b14-13+/t12-,32?/m0/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361077
PNG
((R)-4-(2-amino-6-iodo-1H-benzo[d]imidazol-4-yl)-N1...)
Show SMILES Nc1nc2c(cc(I)cc2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C18H17IN10O4S2/c19-8-5-11(15-12(6-8)23-18(20)24-15)10-1-2-13(35(32,33)27-9-3-4-22-7-9)16(34(21,30)31)14(10)17-25-28-29-26-17/h1-2,5-6,9,22,27H,3-4,7H2,(H2,20,23)(H2,21,30,31)/b11-10+/t9-/m1/s1
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n/an/a 0.0160n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361144
PNG
((R)-4-(1H- benzo[d]imidazol-4-yl)- N1-(3-amino-2- ...)
Show SMILES NC[C@@H](O)CNS(=O)(=O)c1ccc(-c2cccc3[nH]cnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H17N9O5S2/c18-6-9(27)7-22-33(30,31)13-5-4-10(11-2-1-3-12-15(11)21-8-20-12)14(16(13)32(19,28)29)17-23-25-26-24-17/h1-5,8-9,22,27H,6-7,18H2,(H2,19,28,29)/b11-10+/t9-/m1/s1
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n/an/a 0.0160n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361124
PNG
((R)-4-(2-methyl-2H- benzo[d][1,2,3]triazol-4- yl)-...)
Show SMILES Cn1nc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)S(=O)(=O)N[C@@H]3CCNC3)c2n1
Show InChI InChI=1S/C18H20N10O4S2/c1-28-23-13-4-2-3-12(16(13)24-28)11-5-6-14(34(31,32)25-10-7-8-20-9-10)17(33(19,29)30)15(11)18-21-26-27-22-18/h2-6,10,20,25H,7-9H2,1H3,(H2,19,29,30)(H,21,22,26,27)/t10-/m1/s1
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n/an/a 0.0170n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360985
PNG
(4'-((4R,5S)-4-methyl-2- oxooxazolidin-5-yl)-N4-((R...)
Show SMILES C[C@H]1NC(=O)O[C@H]1c1ccc(cc1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C21H24N8O6S2/c1-11-18(35-21(30)24-11)13-4-2-12(3-5-13)15-6-7-16(37(33,34)27-14-8-9-23-10-14)19(36(22,31)32)17(15)20-25-28-29-26-20/h2-7,11,14,18,23,27H,8-10H2,1H3,(H,24,30)(H2,22,31,32)(H,25,26,28,29)/t11-,14-,18-/m1/s1
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n/an/a 0.0190n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361210
PNG
((R)-4-(2-aminobenzo[d]thiazol-4-yl)-N1-((3-aminopy...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)NC[C@@]1(N)CCNC1
Show InChI InChI=1S/C19H22N10O4S3/c20-18-25-15-11(2-1-3-12(15)34-18)10-4-5-13(36(32,33)24-9-19(21)6-7-23-8-19)16(35(22,30)31)14(10)17-26-28-29-27-17/h1-5,23-24H,6-9,21H2,(H2,20,25)(H2,22,30,31)(H,26,27,28,29)/t19-/m1/s1
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n/an/a 0.0190n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360855
PNG
(4-(2-aminobenzo[d]oxazol- 4-yl)-N1-(2-aminoethyl)-...)
Show SMILES NCCNS(=O)(=O)c1ccc(-c2cccc3oc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C16H17N9O5S2/c17-6-7-20-32(28,29)11-5-4-8(9-2-1-3-10-13(9)21-16(18)30-10)12(14(11)31(19,26)27)15-22-24-25-23-15/h1-5,20H,6-7,17H2,(H2,18,21)(H2,19,26,27)(H,22,23,24,25)
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n/an/a 0.0190n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361044
PNG
((S)—N1-(1-amino-3-hydroxypropan-2-yl)-4-(2-am...)
Show SMILES NCC(CO)NS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H19N9O5S3/c18-6-8(7-27)24-34(30,31)12-5-4-9(10-2-1-3-11-14(10)21-17(19)32-11)13(15(12)33(20,28)29)16-22-25-26-23-16/h1-5,8,24,27H,6-7,18H2,(H2,19,21)(H2,20,28,29)(H,22,23,25,26)
PDB

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n/an/a 0.0200n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361114
PNG
((R)-4-(4-(N-(pyrrolidin-3-yl)sulfamoyl)-3-sulfamoy...)
Show SMILES NC(=O)c1nc2c(cccc2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C19H18N10O5S2/c20-17(30)19-23-12-3-1-2-11(15(12)24-19)10-4-5-13(36(33,34)27-9-6-7-22-8-9)16(35(21,31)32)14(10)18-25-28-29-26-18/h1-5,9,22,27H,6-8H2,(H2,20,30)(H2,21,31,32)/b11-10+/t9-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360932
PNG
(4-(2-aminobenzo [d]thiazol-4-yl)- N1-(2-azabicyclo...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)NC1CC2CNC1C2
Show InChI InChI=1S/C20H21N9O4S3/c21-20-24-17-11(2-1-3-14(17)34-20)10-4-5-15(18(35(22,30)31)16(10)19-25-28-29-26-19)36(32,33)27-13-7-9-6-12(13)23-8-9/h1-5,9,12-13,23,27H,6-8H2,(H2,21,24)(H2,22,30,31)(H,25,26,28,29)
PDB

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n/an/a 0.0200n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360916
PNG
((S)-tert-butyl 3-(2-(N,N-bis(4- methoxybenzyl)sulf...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)N[C@H]2CCN(C2)C(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C40H46IN7O9S2/c1-40(2,3)57-39(49)46-22-21-30(26-46)44-58(50,51)35-20-19-34(41)36(38-42-45-48(43-38)25-29-11-17-33(56-6)18-12-29)37(35)59(52,53)47(23-27-7-13-31(54-4)14-8-27)24-28-9-15-32(55-5)16-10-28/h7-20,30,44H,21-26H2,1-6H3/t30-/m0/s1
PDB

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n/an/a 0.0200n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361030
PNG
(4-(2-amino-1H-benzo[d]imidazol-4-yl)-N1—((R)-...)
Show SMILES C[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H18N10O4S2/c1-8(7-18)25-33(30,31)12-6-5-9(10-3-2-4-11-14(10)22-17(19)21-11)13(15(12)32(20,28)29)16-23-26-27-24-16/h2-6,8,25H,7,18H2,1H3,(H2,19,21)(H2,20,28,29)/b10-9+/t8-/m1/s1
PDB

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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361129
PNG
((R)-4-(2-aminoquinolin- 8-yl)-N1-(pyrrolidin-3- yl...)
Show SMILES Nc1ccc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)S(=O)(=O)N[C@@H]3CCNC3)c2n1
Show InChI InChI=1S/C20H21N9O4S2/c21-16-7-4-11-2-1-3-14(18(11)24-16)13-5-6-15(35(32,33)27-12-8-9-23-10-12)19(34(22,30)31)17(13)20-25-28-29-26-20/h1-7,12,23,27H,8-10H2,(H2,21,24)(H2,22,30,31)(H,25,26,28,29)/t12-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360919
PNG
((S)-tert-butyl (3-(2-(N,N-bis(4- methoxybenzyl)sul...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)NC[C@@H](O)CNC(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C39H46IN7O10S2/c1-39(2,3)57-38(49)41-21-29(48)22-42-58(50,51)34-20-19-33(40)35(37-43-45-47(44-37)25-28-11-17-32(56-6)18-12-28)36(34)59(52,53)46(23-26-7-13-30(54-4)14-8-26)24-27-9-15-31(55-5)16-10-27/h7-20,29,42,48H,21-25H2,1-6H3,(H,41,49)/t29-/m0/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360941
PNG
(3-(4-(2-amino- benzo[d]thiazol- 4-yl)-2-sulfamoyl-...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C21H23N9O4S3/c22-21-24-18-13(2-1-3-15(18)35-21)12-4-5-16(19(36(23,31)32)17(12)20-25-28-29-26-20)37(33,34)27-14-10-30-8-6-11(14)7-9-30/h1-5,11,14,27H,6-10H2,(H2,22,24)(H2,23,31,32)(H,25,26,28,29)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360922
PNG
((S)-benzyl tert-butyl (3-(2-(N,N- bis(4-methoxyben...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)NC[C@H](CNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C47H53IN8O11S2/c1-47(2,3)67-46(58)51-36(26-49-45(57)66-31-35-10-8-7-9-11-35)27-50-68(59,60)41-25-24-40(48)42(44-52-54-56(53-44)30-34-16-22-39(65-6)23-17-34)43(41)69(61,62)55(28-32-12-18-37(63-4)19-13-32)29-33-14-20-38(64-5)21-15-33/h7-25,36,50H,26-31H2,1-6H3,(H,49,57)(H,51,58)/t36-/m0/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361236
PNG
((R)—N1-(1-aminopropan-2-yl)-4-(6-aminopyridin...)
Show SMILES C[C@H](CN)NS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C15H19N9O4S2/c1-8(6-16)22-30(27,28)11-4-3-10(9-2-5-12(17)19-7-9)13(14(11)29(18,25)26)15-20-23-24-21-15/h2-5,7-8,22H,6,16H2,1H3,(H2,17,19)(H2,18,25,26)(H,20,21,23,24)/t8-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361227
PNG
((R)—N1-(1-aminopropan-2-yl)-4-(imidazo[1,2-a]...)
Show SMILES C[C@H](CN)NS(=O)(=O)c1ccc(-c2cccn3ccnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H19N9O4S2/c1-10(9-18)23-32(29,30)13-5-4-11(12-3-2-7-26-8-6-20-17(12)26)14(15(13)31(19,27)28)16-21-24-25-22-16/h2-8,10,23H,9,18H2,1H3,(H2,19,27,28)(H,21,22,24,25)/t10-/m1/s1
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n/an/a 0.0230n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361076
PNG
((R)-3-((4-(2-amino-1H-benzo[d]imidazol-4-yl)-2-sul...)
Show SMILES C[N]1(C)CC[C@H](C1)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C20H23N10O4S2/c1-30(2)9-8-11(10-30)27-36(33,34)15-7-6-12(13-4-3-5-14-17(13)24-20(21)23-14)16(18(15)35(22,31)32)19-25-28-29-26-19/h3-7,11,27H,8-10H2,1-2H3,(H2,21,23)(H2,22,31,32)/b13-12+/t11-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361209
PNG
((S)-4-(2-aminobenzo[d]thiazol-4-yl)-N1-((3-aminopy...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)NC[C@]1(N)CCNC1
Show InChI InChI=1S/C19H22N10O4S3/c20-18-25-15-11(2-1-3-12(15)34-18)10-4-5-13(36(32,33)24-9-19(21)6-7-23-8-19)16(35(22,30)31)14(10)17-26-28-29-27-17/h1-5,23-24H,6-9,21H2,(H2,20,25)(H2,22,30,31)(H,26,27,28,29)/t19-/m0/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361108
PNG
((R)-4-(2-amino-1H-benzo[d] imidazol-4-yl)-N1-(1- a...)
Show SMILES CC[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H20N10O4S2/c1-2-9(8-19)26-34(31,32)13-7-6-10(11-4-3-5-12-15(11)23-18(20)22-12)14(16(13)33(21,29)30)17-24-27-28-25-17/h3-7,9,26H,2,8,19H2,1H3,(H2,20,22)(H2,21,29,30)/b11-10+/t9-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360960
PNG
(2-(4-(2- aminobenzo[d] thiazol-4-yl)-2- sulfamoyl-...)
Show SMILES CC(CN)NS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H19N9O4S3/c1-8(7-18)24-33(29,30)12-6-5-9(10-3-2-4-11-14(10)21-17(19)31-11)13(15(12)32(20,27)28)16-22-25-26-23-16/h2-6,8,24H,7,18H2,1H3,(H2,19,21)(H2,20,27,28)(H,22,23,25,26)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361279
PNG
(US10221163, Example 436)
Show SMILES NCC(CN)NS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H20N10O4S3/c18-6-8(7-19)25-34(30,31)12-5-4-9(10-2-1-3-11-14(10)22-17(20)32-11)13(15(12)33(21,28)29)16-23-26-27-24-16/h1-5,8,25H,6-7,18-19H2,(H2,20,22)(H2,21,28,29)(H,23,24,26,27)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361042
PNG
(N1-(2-aminoethyl)-4-(1H-benzo[d]imidazol-4-yl)-3-(...)
Show SMILES NCCNS(=O)(=O)c1ccc(-c2cccc3[nH]cnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C16H15N9O4S2/c17-6-7-21-31(28,29)12-5-4-9(10-2-1-3-11-14(10)20-8-19-11)13(15(12)30(18,26)27)16-22-24-25-23-16/h1-5,8,21H,6-7,17H2,(H2,18,26,27)/b10-9+
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360858
PNG
(4-(2-amino-1,3- benzothiazol-4-yl)-N1- (1,1-dioxid...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H20N8O6S4/c20-19-22-16-12(2-1-3-13(16)34-19)11-4-5-14(17(36(21,30)31)15(11)18-23-26-27-24-18)37(32,33)25-10-6-8-35(28,29)9-7-10/h1-5,10,25H,6-9H2,(H2,20,22)(H2,21,30,31)(H,23,24,26,27)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360962
PNG
(3-(4-(2-aminobenzo [d]thiazol-4-yl)-2- sulfamoyl-3...)
Show SMILES NC(CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O)C(F)F
Show InChI InChI=1S/C17H17F2N9O4S3/c18-15(19)9(20)6-23-35(31,32)11-5-4-7(8-2-1-3-10-13(8)24-17(21)33-10)12(14(11)34(22,29)30)16-25-27-28-26-16/h1-5,9,15,23H,6,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361068
PNG
((R)-N4-(pyrrolidin-3-yl)-2-(2H- tetrazol-5-yl)-3'-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc(c2)-c2nc[nH]n2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C19H20N10O4S2/c20-34(30,31)17-15(35(32,33)27-13-6-7-21-9-13)5-4-14(16(17)19-25-28-29-26-19)11-2-1-3-12(8-11)18-22-10-23-24-18/h1-5,8,10,13,21,27H,6-7,9H2,(H2,20,30,31)(H,22,23,24)(H,25,26,28,29)/t13-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360850
PNG
(4-(2-amino-7- methylbenzo[d]thiazol-4-yl)- 3-(2H-t...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(N)(=O)=O)c2nc(N)sc12
Show InChI InChI=1S/C15H14N8O4S3/c1-6-2-3-8(11-12(6)28-15(16)19-11)7-4-5-9(29(17,24)25)13(30(18,26)27)10(7)14-20-22-23-21-14/h2-5H,1H3,(H2,16,19)(H2,17,24,25)(H2,18,26,27)(H,20,21,22,23)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360930
PNG
(4-(2- aminobenzo [d]thiazol- 4-yl)-N1-((4- hydroxy...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)NCC1(O)CCNCC1
Show InChI InChI=1S/C20H23N9O5S3/c21-19-25-16-12(2-1-3-13(16)35-19)11-4-5-14(17(36(22,31)32)15(11)18-26-28-29-27-18)37(33,34)24-10-20(30)6-8-23-9-7-20/h1-5,23-24,30H,6-10H2,(H2,21,25)(H2,22,31,32)(H,26,27,28,29)
PDB

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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361239
PNG
(US10221163, Example 396)
Show SMILES C[C@H](CN)NS(=O)(=O)c1ccc(-c2cc(F)cc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H17FN10O4S2/c1-7(6-19)26-34(31,32)12-3-2-9(10-4-8(18)5-11-14(10)23-17(20)22-11)13(15(12)33(21,29)30)16-24-27-28-25-16/h2-5,7,26H,6,19H2,1H3,(H2,20,22)(H2,21,29,30)/b10-9+/t7-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360939
PNG
(2-(4-(2- aminobenzo [d]thiazol-4-yl)-2- sulfamoyl-...)
Show SMILES NC1CC2OC1CCC2NS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O
Show InChI InChI=1S/C21H23N9O5S3/c22-11-8-14-12(5-6-13(11)35-14)28-38(33,34)16-7-4-9(10-2-1-3-15-18(10)25-21(23)36-15)17(19(16)37(24,31)32)20-26-29-30-27-20/h1-4,7,11-14,28H,5-6,8,22H2,(H2,23,25)(H2,24,31,32)(H,26,27,29,30)
PDB

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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361109
PNG
((R)-4-(2-amino-1H- benzo[d]imidazol-4-yl)-N1-(4- a...)
Show SMILES C[C@H](CCN)NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H20N10O4S2/c1-9(7-8-19)26-34(31,32)13-6-5-10(11-3-2-4-12-15(11)23-18(20)22-12)14(16(13)33(21,29)30)17-24-27-28-25-17/h2-6,9,26H,7-8,19H2,1H3,(H2,20,22)(H2,21,29,30)/b11-10+/t9-/m1/s1
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n/an/a 0.0280n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361234
PNG
(2-({[4-(2-amino-1,3- benzothiazol-4-yl)-2- sulfamo...)
Show SMILES C[N+](C)(C)CCNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(=O)=O
Show InChI InChI=1S/C19H23N8O4S3/c1-27(2,3)10-9-21-34(30,31)14-8-7-11(12-5-4-6-13-16(12)22-19(20)32-13)15(17(14)33(28)29)18-23-25-26-24-18/h4-8,21,33H,9-10H2,1-3H3,(H2,20,22)(H,23,24,25,26)/q+1
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n/an/a 0.0280n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360920
PNG
((S)-di-tert-butyl 2-((2-(N,N-bis(4- methoxybenzyl)...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)NC[C@@H]2CN(CCN2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C46H57IN8O11S2/c1-45(2,3)65-43(56)52-24-25-54(44(57)66-46(4,5)6)34(30-52)26-48-67(58,59)39-23-22-38(47)40(42-49-51-55(50-42)29-33-14-20-37(64-9)21-15-33)41(39)68(60,61)53(27-31-10-16-35(62-7)17-11-31)28-32-12-18-36(63-8)19-13-32/h10-23,34,48H,24-30H2,1-9H3/t34-/m1/s1
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n/an/a 0.0280n/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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360947
PNG
((3R,3aR, 6S,6aR)-6-(4-(2- aminobenzo[d] thiazol-4-...)
Show SMILES N[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)NS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21N9O6S3/c21-10-6-34-17-11(7-35-16(10)17)27-38(32,33)13-5-4-8(9-2-1-3-12-15(9)24-20(22)36-12)14(18(13)37(23,30)31)19-25-28-29-26-19/h1-5,10-11,16-17,27H,6-7,21H2,(H2,22,24)(H2,23,30,31)(H,25,26,28,29)/t10-,11+,16-,17-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361074
PNG
((R)-3'-(5-amino-1H-1,2,4-triazol-3- yl)-N4-(pyrrol...)
Show SMILES Nc1nc(n[nH]1)-c1cccc(c1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C19H21N11O4S2/c20-19-23-17(24-27-19)11-3-1-2-10(8-11)13-4-5-14(36(33,34)28-12-6-7-22-9-12)16(35(21,31)32)15(13)18-25-29-30-26-18/h1-5,8,12,22,28H,6-7,9H2,(H2,21,31,32)(H3,20,23,24,27)(H,25,26,29,30)/t12-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360925
PNG
((R)-di-tert-butyl (3-(2-(N,N- bis(4-methoxybenzyl)...)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)S(=O)(=O)NC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C44H55IN8O11S2/c1-43(2,3)63-41(54)46-24-32(48-42(55)64-44(4,5)6)25-47-65(56,57)37-23-22-36(45)38(40-49-51-53(50-40)28-31-14-20-35(62-9)21-15-31)39(37)66(58,59)52(26-29-10-16-33(60-7)17-11-29)27-30-12-18-34(61-8)19-13-30/h10-23,32,47H,24-28H2,1-9H3,(H,46,54)(H,48,55)/t32-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361314
PNG
((R)-2-((4′-(N-(pyrrolidin-3-yl)sulfamoyl)-3&...)
Show SMILES NC(=O)c1csc(Nc2cccc(c2)-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)N[C@@H]2CCNC2)n1
Show InChI InChI=1S/C21H22N10O5S3/c22-19(32)15-10-37-21(26-15)25-12-3-1-2-11(8-12)14-4-5-16(39(35,36)29-13-6-7-24-9-13)18(38(23,33)34)17(14)20-27-30-31-28-20/h1-5,8,10,13,24,29H,6-7,9H2,(H2,22,32)(H,25,26)(H2,23,33,34)(H,27,28,30,31)/t13-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361128
PNG
((R)-4-(2-amino-7- methyl-1H- benzo[d]imidazol-4-yl...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nn[nH]n2)S(N)(=O)=O)S(=O)(=O)N[C@@H]2CCNC2)c2nc(N)[nH]c12
Show InChI InChI=1S/C19H20N10O4S2/c1-9-2-3-12(16-15(9)23-19(20)24-16)11-4-5-13(35(32,33)27-10-6-7-22-8-10)17(34(21,30)31)14(11)18-25-28-29-26-18/h2-5,10,22,27H,6-8H2,1H3,(H2,20,23)(H2,21,30,31)/b12-11+/t10-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361078
PNG
((R)-4-(1H-benzo[d][1,2,3]triazol-4-yl)-N1-(pyrroli...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3[nH]nnc23)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C17H16N10O4S2/c18-32(28,29)16-13(33(30,31)24-9-6-7-19-8-9)5-4-10(14(16)17-22-26-27-23-17)11-2-1-3-12-15(11)21-25-20-12/h1-5,9,19,24H,6-8H2,(H2,18,28,29)/b11-10+/t9-/m1/s1
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361072
PNG
(3'-(5-amino-3H-1,2,4-triazol-3-yl)- N4-(1,3-diamin...)
Show SMILES NCC(CN)NS(=O)(=O)c1ccc(-c2cccc(c2)C2N=NC(N)=N2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C18H22N12O4S2/c19-7-11(8-20)28-36(33,34)13-5-4-12(14(15(13)35(22,31)32)17-25-29-30-26-17)9-2-1-3-10(6-9)16-23-18(21)27-24-16/h1-6,11,16,28H,7-8,19-20H2,(H2,21,23)(H2,22,31,32)(H,25,26,29,30)
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM361004
PNG
(4-(2-amino-1H-benzo[d]imidazol-4-yl)-N1—((R)-...)
Show SMILES Nc1nc2c(cccc2[nH]1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)S(=O)(=O)NC1CCNC1
Show InChI InChI=1S/C18H18N10O4S2/c19-18-22-12-3-1-2-11(15(12)23-18)10-4-5-13(34(31,32)26-9-6-7-21-8-9)16(33(20,29)30)14(10)17-24-27-28-25-17/h1-5,9,21,26H,6-8H2,(H2,19,22)(H2,20,29,30)/b11-10+
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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 US10221163 (2019)

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


(Klebsiella pneumoniae)
BDBM360913
PNG
(4-(2-amino-1,3- benzothiazol-4-yl)-N1- [(3R)-piper...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)N[C@@H]1CCCNC1
Show InChI InChI=1S/C19H21N9O4S3/c20-19-23-16-12(4-1-5-13(16)33-19)11-6-7-14(35(31,32)26-10-3-2-8-22-9-10)17(34(21,29)30)15(11)18-24-27-28-25-18/h1,4-7,10,22,26H,2-3,8-9H2,(H2,20,23)(H2,21,29,30)(H,24,25,27,28)/t10-/m1/s1
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 US10221163 (2019)

More data for this
Ligand-Target Pair
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