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Compile Data Set for Download or QSAR

Found 837 hits of ph data with Target = 'Beta-lactamase NDM-1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM?mit=repeat
Kd
nM
EC50/IC50
nM?mit=repeat
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262825
PNG
(4'-{1-[(2S)-morpholin-2- ylmethyl]piperidin-4-yl}-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)C2CCN(C[C@@H]3CNCCO3)CC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N7O3S/c25-24(26,27)20-6-5-19(21(22(20)38(28,35)36)23-30-32-33-31-23)17-3-1-15(2-4-17)16-7-10-34(11-8-16)14-18-13-29-9-12-37-18/h1-6,16,18,29H,7-14H2,(H2,28,35,36)(H,30,31,32,33)/t18-/m0/s1
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n/an/a 15.3n/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)
BDBM262826
PNG
(3-{4-[(3aS,6S,7aS)- octahydro-1H-indol-6- ylamino]...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@H]3CCN[C@H]3C2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C22H30F3N7O2S/c23-22(24,25)17-8-7-16(19(20(17)35(26,33)34)21-29-31-32-30-21)12-1-4-14(5-2-12)28-15-6-3-13-9-10-27-18(13)11-15/h7-8,12-15,18,27-28H,1-6,9-11H2,(H2,26,33,34)(H,29,30,31,32)/t12-,13-,14-,15?,18-/m0/s1
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n/an/a 19.8n/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)
BDBM262827
PNG
(3-{4-[(piperidin-4- ylmethyl)amino]cyclohex- yl}-2...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NCC2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H28F3N7O2S/c21-20(22,23)16-6-5-15(17(18(16)33(24,31)32)19-27-29-30-28-19)13-1-3-14(4-2-13)26-11-12-7-9-25-10-8-12/h5-6,12-14,25-26H,1-4,7-11H2,(H2,24,31,32)(H,27,28,29,30)/t13-,14-
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n/an/a 41.4n/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)
BDBM262828
PNG
(3-{4-[(pyrrolidin-2- ylmethyl)amino]cyclohex- yl}-...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NCC2CCCN2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H26F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(23,30)31)18-26-28-29-27-18)11-3-5-12(6-4-11)25-10-13-2-1-9-24-13/h7-8,11-13,24-25H,1-6,9-10H2,(H2,23,30,31)(H,26,27,28,29)/t11-,12-,13?
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n/an/a 8.72n/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)
BDBM262829
PNG
(3-(4-{[(6-aminopyridin-3- yl)methyl]amino}cyclohex...)
Show SMILES Nc1ccc(CN[C@H]2CCC(CC2)c2ccc(c(c2-c2nnn[nH]2)S(N)(=O)=O)C(F)(F)F)cn1
Show InChI InChI=1S/C20H23F3N8O2S/c21-20(22,23)15-7-6-14(17(18(15)34(25,32)33)19-28-30-31-29-19)12-2-4-13(5-3-12)26-9-11-1-8-16(24)27-10-11/h1,6-8,10,12-13,26H,2-5,9H2,(H2,24,27)(H2,25,32,33)(H,28,29,30,31)/t12?,13-
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n/an/a 4.12n/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)
BDBM262830
PNG
(3-{4-[(1-piperidin-4- ylethyl)amino]cyclohexyl}- 2...)
Show SMILES CC(N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F)C1CCNCC1
Show InChI InChI=1S/C21H30F3N7O2S/c1-12(13-8-10-26-11-9-13)27-15-4-2-14(3-5-15)16-6-7-17(21(22,23)24)19(34(25,32)33)18(16)20-28-30-31-29-20/h6-7,12-15,26-27H,2-5,8-11H2,1H3,(H2,25,32,33)(H,28,29,30,31)/t12?,14-,15-
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n/an/a 31.5n/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)
BDBM262831
PNG
(3-{4-[(4aS,8aS)- decahydroisoquinolin-6- ylamino]c...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@@H]3CNCC[C@H]3C2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C23H32F3N7O2S/c24-23(25,26)19-8-7-18(20(21(19)36(27,34)35)22-30-32-33-31-22)13-1-4-16(5-2-13)29-17-6-3-15-12-28-10-9-14(15)11-17/h7-8,13-17,28-29H,1-6,9-12H2,(H2,27,34,35)(H,30,31,32,33)/t13-,14-,15+,16-,17?/m0/s1
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n/an/a 38.6n/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)
BDBM262832
PNG
(3-[4-(7-azaspiro[3.5]non- 2-ylamino)cyclohexyl]-2-...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC3(C2)CCNCC3)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C22H30F3N7O2S/c23-22(24,25)17-6-5-16(18(19(17)35(26,33)34)20-29-31-32-30-20)13-1-3-14(4-2-13)28-15-11-21(12-15)7-9-27-10-8-21/h5-6,13-15,27-28H,1-4,7-12H2,(H2,26,33,34)(H,29,30,31,32)/t13-,14-
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n/an/a 30n/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?
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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
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262834
PNG
(3-{4-[(3- aminocyclohexyl)amino] cyclohexyl}-2-(1H...)
Show SMILES NC1CCCC(C1)N[C@H]1CCC(CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H28F3N7O2S/c21-20(22,23)16-9-8-15(17(18(16)33(25,31)32)19-27-29-30-28-19)11-4-6-13(7-5-11)26-14-3-1-2-12(24)10-14/h8-9,11-14,26H,1-7,10,24H2,(H2,25,31,32)(H,27,28,29,30)/t11?,12?,13-,14?
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n/an/a 25.2n/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)
BDBM262835
PNG
(3-{4-[(4-amino-1- methylbutyl)amino]cyclo- hexyl)-...)
Show SMILES CC(CCCN)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H28F3N7O2S/c1-11(3-2-10-23)25-13-6-4-12(5-7-13)14-8-9-15(19(20,21)22)17(32(24,30)31)16(14)18-26-28-29-27-18/h8-9,11-13,25H,2-7,10,23H2,1H3,(H2,24,30,31)(H,26,27,28,29)/t11?,12-,13-
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n/an/a 44.1n/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)
BDBM262836
PNG
(3-[4-(3- azaspiro[5.5]undec-9- ylamino)cyclohexyl]...)
Show SMILES NS(=O)(=O)c1c(ccc(C2CC[C@@H](CC2)NC2CCC3(CCNCC3)CC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C24H34F3N7O2S/c25-24(26,27)19-6-5-18(20(21(19)37(28,35)36)22-31-33-34-32-22)15-1-3-16(4-2-15)30-17-7-9-23(10-8-17)11-13-29-14-12-23/h5-6,15-17,29-30H,1-4,7-14H2,(H2,28,35,36)(H,31,32,33,34)/t15?,16-
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n/an/a 26.8n/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)
BDBM262837
PNG
(3-{4-[(4- aminocyclohexyl)amino] cyclohexyl}-2-(1H...)
Show SMILES NC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H28F3N7O2S/c21-20(22,23)16-10-9-15(17(18(16)33(25,31)32)19-27-29-30-28-19)11-1-5-13(6-2-11)26-14-7-3-12(24)4-8-14/h9-14,26H,1-8,24H2,(H2,25,31,32)(H,27,28,29,30)/t11-,12?,13-,14?
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n/an/a 12.6n/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)
BDBM262838
PNG
(3-{4-[(3- aminocyclopentyl)amino] cyclohexyl}-2-(1...)
Show SMILES NC1CCC(C1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H26F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(24,30)31)18-26-28-29-27-18)10-1-4-12(5-2-10)25-13-6-3-11(23)9-13/h7-8,10-13,25H,1-6,9,23H2,(H2,24,30,31)(H,26,27,28,29)/t10-,11?,12-,13?
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n/an/a 10.6n/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)
BDBM262839
PNG
(3-{4-[(3aR,6aR)- octahydrocyclopenta[b] pyrrol-4- ...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@H]3NCC[C@@H]23)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H28F3N7O2S/c22-21(23,24)15-6-5-13(18(19(15)34(25,32)33)20-28-30-31-29-20)11-1-3-12(4-2-11)27-17-8-7-16-14(17)9-10-26-16/h5-6,11-12,14,16-17,26-27H,1-4,7-10H2,(H2,25,32,33)(H,28,29,30,31)/t11-,12-,14-,16-,17?/m1/s1
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n/an/a 6.36n/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)
BDBM262840
PNG
(3-(4-{[4-(2- aminoethyl)cyclohexyl]a- mino}cyclohe...)
Show SMILES NCCC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H32F3N7O2S/c23-22(24,25)18-10-9-17(19(20(18)35(27,33)34)21-29-31-32-30-21)14-3-7-16(8-4-14)28-15-5-1-13(2-6-15)11-12-26/h9-10,13-16,28H,1-8,11-12,26H2,(H2,27,33,34)(H,29,30,31,32)/t13?,14-,15?,16-
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n/an/a 36.9n/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)
BDBM262841
PNG
(3-{4-[(3- aminocyclobutyl)amino] cyclohexyl}-2-(1H...)
Show SMILES NC1CC(C1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H24F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(23,29)30)17-25-27-28-26-17)9-1-3-11(4-2-9)24-12-7-10(22)8-12/h5-6,9-12,24H,1-4,7-8,22H2,(H2,23,29,30)(H,25,26,27,28)/t9-,10?,11-,12?
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n/an/a 4.84n/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)
BDBM262842
PNG
(3-[4-(azepan-4- ylamino)cyclohexyl]-2- (1H-tetrazo...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCCNCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H28F3N7O2S/c21-20(22,23)16-8-7-15(17(18(16)33(24,31)32)19-27-29-30-28-19)12-3-5-14(6-4-12)26-13-2-1-10-25-11-9-13/h7-8,12-14,25-26H,1-6,9-11H2,(H2,24,31,32)(H,27,28,29,30)/t12-,13?,14-
PDB

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n/an/a 13.6n/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)
BDBM262843
PNG
(3-[4-(pyrrolidin-3- ylamino)cyclohexyl]-2- (1H-tet...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCNC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(22,29)30)17-25-27-28-26-17)10-1-3-11(4-2-10)24-12-7-8-23-9-12/h5-6,10-12,23-24H,1-4,7-9H2,(H2,22,29,30)(H,25,26,27,28)/t10-,11-,12?
PDB

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n/an/a 1.09n/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)
BDBM262844
PNG
(3-[4-(piperidin-3- ylamino)cyclohexyl]-2- (1H-tetr...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCCNC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H26F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(23,30)31)18-26-28-29-27-18)11-3-5-12(6-4-11)25-13-2-1-9-24-10-13/h7-8,11-13,24-25H,1-6,9-10H2,(H2,23,30,31)(H,26,27,28,29)/t11-,12-,13?
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n/an/a 1.61n/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)
BDBM262845
PNG
(3-[4-(piperidin-4- ylamino)cyclohexyl]-2- (1H-tetr...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H26F3N7O2S/c20-19(21,22)15-6-5-14(16(17(15)32(23,30)31)18-26-28-29-27-18)11-1-3-12(4-2-11)25-13-7-9-24-10-8-13/h5-6,11-13,24-25H,1-4,7-10H2,(H2,23,30,31)(H,26,27,28,29)/t11-,12-
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n/an/a 10n/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)
BDBM262846
PNG
(3-(4-{[4- (aminomethyl)cyclohexyl] amino}cyclohexy...)
Show SMILES NCC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31)/t12?,13-,14?,15-
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n/an/a 18n/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)
BDBM262847
PNG
(3-{4-[(2- aminoethyl)amino]cyclo- hexyl}-2-(1H-tet...)
Show SMILES NCCN[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H22F3N7O2S/c17-16(18,19)12-6-5-11(9-1-3-10(4-2-9)22-8-7-20)13(14(12)29(21,27)28)15-23-25-26-24-15/h5-6,9-10,22H,1-4,7-8,20H2,(H2,21,27,28)(H,23,24,25,26)/t9-,10-
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n/an/a 3.94n/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)
BDBM262848
PNG
(3-{4-[(4- aminocyclohexyl)amino] cyclohexyl}-2-(1H...)
Show SMILES NC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H28F3N7O2S/c21-20(22,23)16-10-9-15(17(18(16)33(25,31)32)19-27-29-30-28-19)11-1-5-13(6-2-11)26-14-7-3-12(24)4-8-14/h9-14,26H,1-8,24H2,(H2,25,31,32)(H,27,28,29,30)/t11-,12?,13-,14?
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n/an/a 15.4n/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)
BDBM262841
PNG
(3-{4-[(3- aminocyclobutyl)amino] cyclohexyl}-2-(1H...)
Show SMILES NC1CC(C1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H24F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(23,29)30)17-25-27-28-26-17)9-1-3-11(4-2-9)24-12-7-10(22)8-12/h5-6,9-12,24H,1-4,7-8,22H2,(H2,23,29,30)(H,25,26,27,28)/t9-,10?,11-,12?
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n/an/a 4.02n/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)
BDBM262838
PNG
(3-{4-[(3- aminocyclopentyl)amino] cyclohexyl}-2-(1...)
Show SMILES NC1CCC(C1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H26F3N7O2S/c20-19(21,22)15-8-7-14(16(17(15)32(24,30)31)18-26-28-29-27-18)10-1-4-12(5-2-10)25-13-6-3-11(23)9-13/h7-8,10-13,25H,1-6,9,23H2,(H2,24,30,31)(H,26,27,28,29)/t10-,11?,12-,13?
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n/an/a 6.14n/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)
BDBM262846
PNG
(3-(4-{[4- (aminomethyl)cyclohexyl] amino}cyclohexy...)
Show SMILES NCC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31)/t12?,13-,14?,15-
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n/an/a 14.8n/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)
BDBM262840
PNG
(3-(4-{[4-(2- aminoethyl)cyclohexyl]a- mino}cyclohe...)
Show SMILES NCCC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H32F3N7O2S/c23-22(24,25)18-10-9-17(19(20(18)35(27,33)34)21-29-31-32-30-21)14-3-7-16(8-4-14)28-15-5-1-13(2-6-15)11-12-26/h9-10,13-16,28H,1-8,11-12,26H2,(H2,27,33,34)(H,29,30,31,32)/t13?,14-,15?,16-
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n/an/a 18.2n/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)
BDBM262853
PNG
(3-(2-piperazin-1-ylpyrimidin-5- yl)-2-(1H-tetrazol...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc(nc2)N2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N9O2S/c17-16(18,19)11-2-1-10(12(13(11)31(20,29)30)14-24-26-27-25-14)9-7-22-15(23-8-9)28-5-3-21-4-6-28/h1-2,7-8,21H,3-6H2,(H2,20,29,30)(H,24,25,26,27)
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n/an/a 4.52n/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)
BDBM262854
PNG
(4'-(2-aminoethyl)-2-(1H- tetrazol-5-yl)-4- (triflu...)
Show SMILES NCCc1ccc(cc1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H15F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h1-6H,7-8,20H2,(H2,21,26,27)(H,22,23,24,25)
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n/an/a 5.59n/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)
BDBM262855
PNG
(3-(1H-pyrrolo[2,3-b]pyridin-5- yl)-2-(1H-tetrazol-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3[nH]ccc3c2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C15H8F3N7O2S/c16-15(17,18)10-2-1-9(8-5-7-3-4-20-13(7)21-6-8)11(12(10)28(19,26)27)14-22-24-25-23-14/h1-6H,(H2,19,26,27)/b9-8+
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n/an/a 0.380n/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)
BDBM262856
PNG
(3-isothiazolo[3,4-b]pyridin-3-yl- 2-(1H-tetrazol-5...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2snc3ncccc23)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C14H8F3N7O2S2/c15-14(16,17)8-4-3-6(10-7-2-1-5-19-12(7)22-27-10)9(11(8)28(18,25)26)13-20-23-24-21-13/h1-5H,(H2,18,25,26)(H,20,21,23,24)
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n/an/a 6.58n/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)
BDBM262857
PNG
(3-pyrazolo[1,5-a]pyridin-3-yl-2- (1H-tetrazol-5-yl...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnn3ccccc23)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N7O2S/c16-15(17,18)10-5-4-8(9-7-20-25-6-2-1-3-11(9)25)12(13(10)28(19,26)27)14-21-23-24-22-14/h1-7H,(H2,19,26,27)(H,21,22,23,24)
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n/an/a 0.890n/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)
BDBM262858
PNG
(3-furo[3,2-b]pyridin-6-yl-2-(1H- tetrazol-5-yl)-6-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3ccoc3c2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C15H9F3N6O3S/c16-15(17,18)9-2-1-8(7-5-11-10(20-6-7)3-4-27-11)12(13(9)28(19,25)26)14-21-23-24-22-14/h1-6H,(H2,19,25,26)(H,21,22,23,24)
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n/an/a 1.01n/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)
BDBM262859
PNG
(3-imidazo[1,2-a]pyrimidin-3-yl- 2-(1H-tetrazol-5-y...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3ncccn23)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C14H9F3N8O2S/c15-14(16,17)8-3-2-7(9-6-20-13-19-4-1-5-25(9)13)10(11(8)28(18,26)27)12-21-23-24-22-12/h1-6H,(H2,18,26,27)(H,21,22,23,24)
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n/an/a 58.7n/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)
BDBM262860
PNG
(4'-morpholin-2-yl-2-(1H- tetrazol-5-yl)-4- (triflu...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)C2CNCCO2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N6O3S/c19-18(20,21)13-6-5-12(15(16(13)31(22,28)29)17-24-26-27-25-17)10-1-3-11(4-2-10)14-9-23-7-8-30-14/h1-6,14,23H,7-9H2,(H2,22,28,29)(H,24,25,26,27)
PDB

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n/an/a 3.27n/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)
BDBM262861
PNG
(3-(2,6-diaminopyridin-4-yl)-2- (1H-tetrazol-5-yl)-...)
Show SMILES Nc1cc(cc(N)n1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C13H11F3N8O2S/c14-13(15,16)7-2-1-6(5-3-8(17)20-9(18)4-5)10(11(7)27(19,25)26)12-21-23-24-22-12/h1-4H,(H4,17,18,20)(H2,19,25,26)(H,21,22,23,24)
PDB

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n/an/a 5.05n/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
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