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Compile Data Set for Download or QSAR

Found 3062 hits with Last Name = 'lombardo' and Initial = 'm'   
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
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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0.220n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
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0.910n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50190621
PNG
(CHEMBL3827532)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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0.980n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM210931
PNG
(UCP1175)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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1.60n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM210929
PNG
(UCP1172)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50190622
PNG
(CHEMBL3827326)
Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1
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1.90n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50190619
PNG
(CHEMBL3827086)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)10-6-7-15-13-14(11-12-20(15)30-2)16-8-4-5-9-17(16)22(28)29/h4-5,8-9,11-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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2.10n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM210929
PNG
(UCP1172)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM210928
PNG
(UCP1164)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate by fluorescence spectrophotometric ana...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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3.40n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50190621
PNG
(CHEMBL3827532)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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4.80n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50190622
PNG
(CHEMBL3827326)
Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1
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5.5n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM210931
PNG
(UCP1175)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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5.5n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50190620
PNG
(CHEMBL3828724)
Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)
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5.70n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50190620
PNG
(CHEMBL3828724)
Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)
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23n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM210928
PNG
(UCP1164)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1
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32n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50190619
PNG
(CHEMBL3827086)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)10-6-7-15-13-14(11-12-20(15)30-2)16-8-4-5-9-17(16)22(28)29/h4-5,8-9,11-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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53n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM210931
PNG
(UCP1175)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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159n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50190621
PNG
(CHEMBL3827532)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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201n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
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234n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50190620
PNG
(CHEMBL3828724)
Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)
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346n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50190622
PNG
(CHEMBL3827326)
Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1
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377n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM210929
PNG
(UCP1172)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1
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389n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM210928
PNG
(UCP1164)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1
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451n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50190619
PNG
(CHEMBL3827086)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1C(O)=O
Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)10-6-7-15-13-14(11-12-20(15)30-2)16-8-4-5-9-17(16)22(28)29/h4-5,8-9,11-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27)
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2.50E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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4.58E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364407
PNG
(CHEMBL1950444)
Show SMILES C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(cc1)-c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
Show InChI InChI=1S/C29H31Cl2N5O2/c1-16(18-10-12-20(13-11-18)19-8-6-5-7-9-19)25(36-28(38)29(3,4)32)27(37)33-17(2)26-34-23-14-21(30)22(31)15-24(23)35-26/h5-17,25H,32H2,1-4H3,(H,33,37)(H,34,35)(H,36,38)/t16-,17-,25-/m0/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay


Bioorg Med Chem Lett 22: 1774-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.064
BindingDB Entry DOI: 10.7270/Q27H1K28
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+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem
US Patent
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)
PDB

UniProtKB/TrEMBL

GoogleScholar
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PC sid
UniChem
US Patent
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)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/TrEMBL

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PC sid
UniChem
US Patent
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
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+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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+
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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