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Compile Data Set for Download or QSAR

Found 3113 hits with Last Name = 'dejesus' and Initial = 'r'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400528
PNG
(CHEMBL2204934)
Show SMILES Fc1ccc(cc1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)C(N1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H25FN4/c33-24-17-15-21(16-18-24)29-20-34-31(36-29)28-19-26-25-13-7-8-14-27(25)35-30(26)32(37-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,20,28,35,37H,19H2,(H,34,36)/t28-/m1/s1
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44n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400518
PNG
(CHEMBL2204942)
Show SMILES Cn1cc(cn1)[C@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22-/m1/s1
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50389590
PNG
(CHEMBL2069502)
Show SMILES C1CC(CCO1)[C@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C25H26N4O/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23-/m1/s1
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369n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400519
PNG
(CHEMBL2204941)
Show SMILES Fc1ccc(cc1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1
Show InChI InChI=1S/C25H25FN4O/c26-17-7-5-15(6-8-17)22-14-27-25(30-22)21-13-19-18-3-1-2-4-20(18)28-24(19)23(29-21)16-9-11-31-12-10-16/h1-8,14,16,21,23,28-29H,9-13H2,(H,27,30)/t21-,23-/m1/s1
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377n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400520
PNG
(CHEMBL2204932)
Show SMILES Cc1nc(no1)[C@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H19FN6O/c1-12-26-23(30-31-12)21-20-16(15-4-2-3-5-17(15)27-20)10-18(28-21)22-25-11-19(29-22)13-6-8-14(24)9-7-13/h2-9,11,18,21,27-28H,10H2,1H3,(H,25,29)/t18-,21+/m1/s1
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385n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400526
PNG
(CHEMBL2204937)
Show SMILES Cc1nc(no1)[C@]1(N[C@@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1
Show InChI InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27-/m0/s1
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462n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400525
PNG
(CHEMBL2204938)
Show SMILES Cc1nc(no1)[C@@]1(N[C@@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1
Show InChI InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27+/m0/s1
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543n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400523
PNG
(CHEMBL2204940)
Show SMILES Cc1nc(no1)C1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1noc(C)n1
Show InChI InChI=1S/C26H21FN8O2/c1-13-29-24(34-36-13)26(25-30-14(2)37-35-25)22-18(17-5-3-4-6-19(17)31-22)11-20(33-26)23-28-12-21(32-23)15-7-9-16(27)10-8-15/h3-10,12,20,31,33H,11H2,1-2H3,(H,28,32)/t20-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400527
PNG
(CHEMBL2204936)
Show SMILES Cc1nc(no1)[C@]1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1
Show InChI InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27+/m1/s1
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1.64E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400517
PNG
(CHEMBL2204935)
Show SMILES Cc1nc(no1)[C@@]1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1
Show InChI InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27-/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400522
PNG
(CHEMBL2204931)
Show SMILES Cn1cc(cn1)[C@@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22+/m1/s1
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2.19E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400521
PNG
(CHEMBL2204933)
Show SMILES Cc1nc(no1)[C@@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H19FN6O/c1-12-26-23(30-31-12)21-20-16(15-4-2-3-5-17(15)27-20)10-18(28-21)22-25-11-19(29-22)13-6-8-14(24)9-7-13/h2-9,11,18,21,27-28H,10H2,1H3,(H,25,29)/t18-,21-/m1/s1
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2.21E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400524
PNG
(CHEMBL2204939)
Show SMILES Cn1cc(cn1)C1(N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1
Show InChI InChI=1S/C28H25FN8/c1-36-15-18(12-31-36)28(19-13-32-37(2)16-19)26-22(21-5-3-4-6-23(21)33-26)11-24(35-28)27-30-14-25(34-27)17-7-9-20(29)10-8-17/h3-10,12-16,24,33,35H,11H2,1-2H3,(H,30,34)/t24-/m1/s1
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2.62E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG channel


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262675
PNG
(7-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...)
Show SMILES NC(=O)c1cc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C17H10F3N7O3S/c18-17(19,20)10-5-4-8(12(14(10)31(22,29)30)16-24-26-27-25-16)9-3-1-2-7-6-11(15(21)28)23-13(7)9/h1-6H,(H2,21,28)(H2,22,29,30)/b9-8+
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n/an/a 0.0250n/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)
BDBM262700
PNG
(3-(2-amino-1,3-benzothiazol- 7-yl)-2-(1H-tetrazol-...)
Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2s1
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)28-14(19)21-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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n/an/a 0.0500n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262700
PNG
(3-(2-amino-1,3-benzothiazol- 7-yl)-2-(1H-tetrazol-...)
Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2s1
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)28-14(19)21-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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n/an/a 0.0620n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262696
PNG
(3-(2-amino-1,3-benzothiazol- 6-yl)-2-(1H-tetrazol-...)
Show SMILES Nc1nc2ccc(cc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-3-2-7(6-1-4-9-10(5-6)28-14(19)21-9)11(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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n/an/a 0.0630n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262972
PNG
(4-[4-[3-sulfamoyl-2-(1H-tetrazol-5- yl)-4- (triflu...)
Show SMILES NC(=N)N1CCC(CC1)[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H27F3N8O2S/c21-20(22,23)15-6-5-14(16(17(15)34(26,32)33)18-27-29-30-28-18)13-3-1-11(2-4-13)12-7-9-31(10-8-12)19(24)25/h5-6,11-13H,1-4,7-10H2,(H3,24,25)(H2,26,32,33)(H,27,28,29,30)/t11-,13-
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n/an/a 0.0810n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262672
PNG
(3-(1-Oxoisoindolin-4-yl)-2-(2H- tetrazol-5-yl)-6- ...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3C(=O)NCc23)c1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N6O3S/c17-16(18,19)11-5-4-8(7-2-1-3-9-10(7)6-21-15(9)26)12(13(11)29(20,27)28)14-22-24-25-23-14/h1-5H,6H2,(H,21,26)(H2,20,27,28)(H,22,23,24,25)
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n/an/a 0.0900n/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)
BDBM262715
PNG
(3-(2-amino-4-methyl-1H-benzo[d]imidazol-7-yl)-2-(1...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nnn[nH]2)S(N)(=O)=O)C(F)(F)F)c2[nH]c(N)nc12
Show InChI InChI=1S/C16H11F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H2,20,22)(H2,21,28,29)/b8-7+
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n/an/a 0.0980n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262898
PNG
(3-(1-aminoisoquinolin-6-yl)-2- (1H-tetrazol-5-yl)-...)
Show SMILES Nc1nccc2cc(ccc12)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H12F3N7O2S/c18-17(19,20)12-4-3-10(8-1-2-11-9(7-8)5-6-23-15(11)21)13(14(12)30(22,28)29)16-24-26-27-25-16/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)
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n/an/a 0.108n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262926
PNG
(3-[4-(4-piperidyl)-1-piperidyl]- 2-(1H-tetrazol-5-...)
Show SMILES NS(=O)(=O)c1c(ccc(N2CCC(CC2)C2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N7O2S/c19-18(20,21)13-1-2-14(15(16(13)31(22,29)30)17-24-26-27-25-17)28-9-5-12(6-10-28)11-3-7-23-8-4-11/h1-2,11-12,23H,3-10H2,(H2,22,29,30)(H,24,25,26,27)
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n/an/a 0.110n/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)
BDBM262701
PNG
(3-(2-amino-8-quinolyl)-2-(2H- tetrazol-5-yl)-6- (t...)
Show SMILES Nc1ccc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C17H12F3N7O2S/c18-17(19,20)11-6-5-9(10-3-1-2-8-4-7-12(21)23-14(8)10)13(15(11)30(22,28)29)16-24-26-27-25-16/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)
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n/an/a 0.115n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262703
PNG
(3-(2-aminoquinazolin-5-yl)-2- (2H-tetrazol-5-yl)-6...)
Show SMILES Nc1ncc2c(cccc2n1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(7-2-1-3-11-9(7)6-22-15(20)23-11)12(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)
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n/an/a 0.122n/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)
BDBM262703
PNG
(3-(2-aminoquinazolin-5-yl)-2- (2H-tetrazol-5-yl)-6...)
Show SMILES Nc1ncc2c(cccc2n1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(7-2-1-3-11-9(7)6-22-15(20)23-11)12(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)
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n/an/a 0.125n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262641
PNG
(3-(1,2,3,4-Tetrahydroquinolin-4-yl)-2-(1H-tetrazol...)
Show SMILES NS(=O)(=O)c1c(ccc(C2CCNc3ccccc23)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N6O2S/c18-17(19,20)12-6-5-11(9-7-8-22-13-4-2-1-3-10(9)13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-6,9,22H,7-8H2,(H2,21,27,28)(H,23,24,25,26)
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n/an/a 0.133n/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)
BDBM262688
PNG
(3-(2-Aminobenzo[d]thiazol-4-yl)-6- (2-(4-aminocycl...)
Show SMILES NC1CCC(CCc2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
Show InChI InChI=1S/C22H26N8O2S2/c23-14-9-5-12(6-10-14)4-7-13-8-11-15(16-2-1-3-17-19(16)26-22(24)33-17)18(20(13)34(25,31)32)21-27-29-30-28-21/h1-3,8,11-12,14H,4-7,9-10,23H2,(H2,24,26)(H2,25,31,32)(H,27,28,29,30)
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n/an/a 0.133n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262634
PNG
(3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluor...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3ncccc23)c1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C17H11F3N6O2S/c18-17(19,20)12-7-6-11(9-3-1-5-13-10(9)4-2-8-22-13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-8H,(H2,21,27,28)(H,23,24,25,26)
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n/an/a 0.134n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262661
PNG
(5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3[n+]([O-])cccc23)c1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C17H11F3N6O3S/c18-17(19,20)12-7-6-11(9-3-1-5-13-10(9)4-2-8-26(13)27)14(15(12)30(21,28)29)16-22-24-25-23-16/h1-8H,(H2,21,28,29)(H,22,23,24,25)
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n/an/a 0.138n/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
SSTR3


(MOUSE)
BDBM50400525
PNG
(CHEMBL2204938)
Show SMILES Cc1nc(no1)[C@@]1(N[C@@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(F)cc1)c1cnn(C)c1
Show InChI InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27+/m0/s1
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Article
PubMed
n/an/a 0.140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins


ACS Med Chem Lett 3: 484-489 (2012)


Article DOI: 10.1021/ml300063m
BindingDB Entry DOI: 10.7270/Q2V9897C
More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262698
PNG
(3-(2-amino-3H-benzimidazol- 4-yl)-2-(1H-tetrazol-5...)
Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C15H9F3N8O2S/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)22-14(19)21-9)10(12(8)29(20,27)28)13-23-25-26-24-13/h1-5H,(H2,19,21)(H2,20,27,28)/b7-6+
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n/an/a 0.142n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
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 0.144n/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)
BDBM262705
PNG
(3-(2-aminoquinazolin-8-yl)-2- (2H-tetrazol-5-yl)-6...)
Show SMILES Nc1ncc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(9-3-1-2-7-6-22-15(20)23-12(7)9)11(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)
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n/an/a 0.145n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262675
PNG
(7-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...)
Show SMILES NC(=O)c1cc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C17H10F3N7O3S/c18-17(19,20)10-5-4-8(12(14(10)31(22,29)30)16-24-26-27-25-16)9-3-1-2-7-6-11(15(21)28)23-13(7)9/h1-6H,(H2,21,28)(H2,22,29,30)/b9-8+
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n/an/a 0.146n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262890
PNG
(3-(2-amino-4-fluoro-1,3- benzothiazol-6-yl)-2-(1H-...)
Show SMILES Nc1nc2c(F)cc(cc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H9F4N7O2S2/c16-8-3-5(4-9-11(8)22-14(20)29-9)6-1-2-7(15(17,18)19)12(30(21,27)28)10(6)13-23-25-26-24-13/h1-4H,(H2,20,22)(H2,21,27,28)(H,23,24,25,26)
PDB

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n/an/a 0.147n/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)
BDBM262571
PNG
(3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)21-14(19)28-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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n/an/a 0.153n/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)
BDBM262972
PNG
(4-[4-[3-sulfamoyl-2-(1H-tetrazol-5- yl)-4- (triflu...)
Show SMILES NC(=N)N1CCC(CC1)[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H27F3N8O2S/c21-20(22,23)15-6-5-14(16(17(15)34(26,32)33)18-27-29-30-28-18)13-3-1-11(2-4-13)12-7-9-31(10-8-12)19(24)25/h5-6,11-13H,1-4,7-10H2,(H3,24,25)(H2,26,32,33)(H,27,28,29,30)/t11-,13-
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n/an/a 0.157n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262715
PNG
(3-(2-amino-4-methyl-1H-benzo[d]imidazol-7-yl)-2-(1...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nnn[nH]2)S(N)(=O)=O)C(F)(F)F)c2[nH]c(N)nc12
Show InChI InChI=1S/C16H11F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H2,20,22)(H2,21,28,29)/b8-7+
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n/an/a 0.161n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262421
PNG
(US9708336, 273)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccnc3ccccc23)c1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C17H11F3N6O2S/c18-17(19,20)12-6-5-11(9-7-8-22-13-4-2-1-3-10(9)13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-8H,(H2,21,27,28)(H,23,24,25,26)
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n/an/a 0.165n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
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 0.168n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262595
PNG
(3-(2-guanidino-2,3-dihydro-1H-inden-5- yl)-2-(2H-t...)
Show SMILES NC(=N)NC1Cc2ccc(cc2C1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3N8O2S/c19-18(20,21)13-4-3-12(14(15(13)32(24,30)31)16-26-28-29-27-16)9-2-1-8-6-11(25-17(22)23)7-10(8)5-9/h1-5,11H,6-7H2,(H4,22,23,25)(H2,24,30,31)(H,26,27,28,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.171n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262892
PNG
(3-(2-aminoquinolin-6-yl)-2-(1H- tetrazol-5-yl)-6- ...)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H12F3N7O2S/c18-17(19,20)11-4-3-10(8-1-5-12-9(7-8)2-6-13(21)23-12)14(15(11)30(22,28)29)16-24-26-27-25-16/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.175n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262582
PNG
(3-(3′-sulfamoyl-2′-(2H-tetrazol-5-yl)-...)
Show SMILES NC(=N)N1CC(C1)c1ccc(cc1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3N8O2S/c19-18(20,21)13-6-5-12(14(15(13)32(24,30)31)16-25-27-28-26-16)10-3-1-9(2-4-10)11-7-29(8-11)17(22)23/h1-6,11H,7-8H2,(H3,22,23)(H2,24,30,31)(H,25,26,27,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.175n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262702
PNG
(3-(6-amino-2-methyl-3- pyridyl)-2-(2H-tetrazol-5-y...)
Show SMILES Cc1nc(N)ccc1-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C14H12F3N7O2S/c1-6-7(3-5-10(18)20-6)8-2-4-9(14(15,16)17)12(27(19,25)26)11(8)13-21-23-24-22-13/h2-5H,1H3,(H2,18,20)(H2,19,25,26)(H,21,22,23,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.177n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262705
PNG
(3-(2-aminoquinazolin-8-yl)-2- (2H-tetrazol-5-yl)-6...)
Show SMILES Nc1ncc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(9-3-1-2-7-6-22-15(20)23-12(7)9)11(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.178n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262651
PNG
(US9708336, 503)
Show SMILES NC(=N)NC[C@H]1CCC(CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H21F3N8O2S/c17-16(18,19)11-6-5-10(9-3-1-8(2-4-9)7-23-15(20)21)12(13(11)30(22,28)29)14-24-26-27-25-14/h5-6,8-9H,1-4,7H2,(H4,20,21,23)(H2,22,28,29)(H,24,25,26,27)/t8-,9?
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.183n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262902
PNG
(3-[4-(2-aminoethyl)piperidin-1- yl]-2-(1H-tetrazol...)
Show SMILES NCCC1CCN(CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H20F3N7O2S/c16-15(17,18)10-1-2-11(25-7-4-9(3-6-19)5-8-25)12(13(10)28(20,26)27)14-21-23-24-22-14/h1-2,9H,3-8,19H2,(H2,20,26,27)(H,21,22,23,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.191n/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)
BDBM262686
PNG
(3-(4-(2-Aminobenzo[d]thiazol-4-yl)- 2-sulfamoyl-3-...)
Show SMILES NC(=O)CCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H16N8O3S2/c18-12(26)7-5-8-4-6-9(10-2-1-3-11-14(10)21-17(19)29-11)13(15(8)30(20,27)28)16-22-24-25-23-16/h1-4,6H,5,7H2,(H2,18,26)(H2,19,21)(H2,20,27,28)(H,22,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.192n/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)
BDBM262634
PNG
(3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluor...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3ncccc23)c1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C17H11F3N6O2S/c18-17(19,20)12-7-6-11(9-3-1-5-13-10(9)4-2-8-22-13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-8H,(H2,21,27,28)(H,23,24,25,26)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.192n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9708336 (2017)

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


(Klebsiella pneumoniae)
BDBM262630
PNG
(4-(3-Sulfamoyl-2-(1H-tetrazol-5-yl)-4-(trifluorome...)
Show SMILES NC(=N)c1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H11F3N8O2S2/c17-16(18,19)8-5-4-6(10(12(8)31(22,28)29)14-24-26-27-25-14)7-2-1-3-9-11(7)23-15(30-9)13(20)21/h1-5H,(H3,20,21)(H2,22,28,29)(H,24,25,26,27)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.194n/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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