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Compile Data Set for Download or QSAR

Found 47 hits of ic50 for UniProtKB: P9WNX1   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50608610
PNG
(CHEMBL5279457)		PDB
MMDB

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n/an/a 0.960n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50608612
PNG
(CHEMBL1904209)		PDB
MMDB

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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290152
PNG
(CHEMBL526013)
Show SMILES Cc1c(Cc2ccccc2Br)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H14BrN5/c1-8-10(6-9-4-2-3-5-11(9)16)7-19-14-12(8)13(17)20-15(18)21-14/h2-5,7H,6H2,1H3,(H4,17,18,19,20,21)
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n/an/a 8.20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli assessed as reduction in consumption of NADPH using DHF as substrat...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		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 |r|
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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n/an/a 8.30n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry

ACS Med Chem Lett 6: 1140-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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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n/an/a 8.80n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...

Bioorg Med Chem 27: 1421-1429 (2019)


Article DOI: 10.1016/j.bmc.2019.02.053
BindingDB Entry DOI: 10.7270/Q2FT8QJT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50134784
PNG
(CHEMBL526243 | TCMDC-137820)
Show SMILES Nc1nc(N)c2c3ccn(Cc4ccc(cc4)C#N)c3ccc2n1
Show InChI InChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli assessed as reduction in consumption of NADPH using DHF as substrat...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50608609
PNG
(CHEMBL586115 | TCMDC-124259)		PDB
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n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290154
PNG
(CHEMBL3245817)
Show SMILES CCOC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)OCC |r|
Show InChI InChI=1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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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n/an/a 35n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290153
PNG
(CHEMBL3245816)
Show SMILES COC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)OC |r|
Show InChI InChI=1S/C22H26N8O5/c1-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-6-4-12(5-7-14)20(32)27-15(21(33)35-3)8-9-16(31)34-2/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,32)(H4,23,24,25,28,29)/t15-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290151
PNG
(CHEMBL531405 | TCMDC-132109)
Show SMILES COc1ccc(cc1)-c1nc2c(N)nc(N)nc2nc1C(C)C
Show InChI InChI=1S/C16H18N6O/c1-8(2)11-12(9-4-6-10(23-3)7-5-9)19-13-14(17)21-16(18)22-15(13)20-11/h4-8H,1-3H3,(H4,17,18,20,21,22)
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n/an/a 55n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli assessed as reduction in consumption of NADPH using DHF as substrat...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM210930
PNG
(UCP1173)
Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r|
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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n/an/a 177n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)		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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n/an/a 460n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290150
PNG
(CHEMBL4160822)
Show SMILES Cl.NC1=NC2(CCCCC2)N(C(N)=N1)c1ccc(OCc2cn(CCCCOc3ccc4ccc(=O)oc4c3)nn2)cc1 |c:12,t:1|
Show InChI InChI=1S/C30H34N8O4/c31-28-33-29(32)38(30(34-28)14-2-1-3-15-30)23-8-11-24(12-9-23)41-20-22-19-37(36-35-22)16-4-5-17-40-25-10-6-21-7-13-27(39)42-26(21)18-25/h6-13,18-19H,1-5,14-17,20H2,(H4,31,32,33,34)
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n/an/a 820n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290149
PNG
(CHEMBL4174883)
Show SMILES Cl.NC1=NC2(CCCCC2)N(C(N)=N1)c1ccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1 |c:12,t:1|
Show InChI InChI=1S/C29H32N8O4/c30-27-32-28(31)37(29(33-27)13-2-1-3-14-29)22-7-10-23(11-8-22)40-19-21-18-36(35-34-21)15-4-16-39-24-9-5-20-6-12-26(38)41-25(20)17-24/h5-12,17-18H,1-4,13-16,19H2,(H4,30,31,32,33)
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n/an/a 1.34E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290155
PNG
(CHEMBL4169358)
Show SMILES Nc1nc(N)nc(n1)-c1ccc(OCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H14ClN5O/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)14-20-15(18)22-16(19)21-14/h1-8H,9H2,(H4,18,19,20,21,22)
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n/an/a 5.18E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR assessed as reduction in consumption of NADPH using DHF as substrate incubated for 3 mins measure...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290156
PNG
(CHEMBL4162075)
Show SMILES Nc1nc(N)nc(n1)-c1ccc(OCc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H14ClN5O/c17-12-3-1-2-10(8-12)9-23-13-6-4-11(5-7-13)14-20-15(18)22-16(19)21-14/h1-8H,9H2,(H4,18,19,20,21,22)
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n/an/a 5.62E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR assessed as reduction in consumption of NADPH using DHF as substrate incubated for 3 mins measure...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290173
PNG
(CHEMBL4160241)
Show SMILES Cl.NC1=NC2(CCCCC2)N(C(N)=N1)c1ccc(OCc2cn(CCCc3ccccc3)nn2)cc1 |c:12,t:1|
Show InChI InChI=1S/C26H32N8O/c27-24-29-25(28)34(26(30-24)15-5-2-6-16-26)22-11-13-23(14-12-22)35-19-21-18-33(32-31-21)17-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-14,18H,2,5-7,10,15-17,19H2,(H4,27,28,29,30)
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n/an/a 5.82E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50537326
PNG
(CHEMBL4544311)
Show SMILES CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(nn3)-c3ccc(Br)cc3)cc12
Show InChI InChI=1S/C27H23BrN4O2/c1-18-27(19(2)33)25-14-24(12-13-26(25)31(18)15-20-6-4-3-5-7-20)34-17-22-16-32(30-29-22)23-10-8-21(28)9-11-23/h3-14,16H,15,17H2,1-2H3
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n/an/a 6.79E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...

Bioorg Med Chem 27: 1421-1429 (2019)


Article DOI: 10.1016/j.bmc.2019.02.053
BindingDB Entry DOI: 10.7270/Q2FT8QJT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544190
PNG
(CHEMBL4642912)
Show SMILES OC(=O)c1cccc(CNc2ccccc2)c1
Show InChI InChI=1S/C14H13NO2/c16-14(17)12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9,15H,10H2,(H,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 1.09E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544189
PNG
(CHEMBL4638488)
Show SMILES OC(=O)c1cccc(COc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C14H11NO5/c16-14(17)11-3-1-2-10(8-11)9-20-13-6-4-12(5-7-13)15(18)19/h1-8H,9H2,(H,16,17)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50608611
PNG
(CHEMBL4436643)		PDB
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More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50516935
PNG
(CHEMBL4526073)
Show SMILES CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(O)=O)cc12
Show InChI InChI=1S/C22H23NO4/c1-15-22(16(2)24)19-13-18(27-12-6-9-21(25)26)10-11-20(19)23(15)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,26)
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Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...

Bioorg Med Chem 27: 1421-1429 (2019)


Article DOI: 10.1016/j.bmc.2019.02.053
BindingDB Entry DOI: 10.7270/Q2FT8QJT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50138163
PNG
(CHEMBL3752202)
Show SMILES Cc1cccc(Oc2ccc(cc2)-c2nc(N)nc(N)n2)c1C
Show InChI InChI=1S/C17H17N5O/c1-10-4-3-5-14(11(10)2)23-13-8-6-12(7-9-13)15-20-16(18)22-17(19)21-15/h3-9H,1-2H3,(H4,18,19,20,21,22)
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n/an/a 2.59E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry

ACS Med Chem Lett 6: 1140-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544187
PNG
(CHEMBL4633659)
Show SMILES COC(=O)c1ccc(COc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C16H16O4/c1-18-14-7-9-15(10-8-14)20-11-12-3-5-13(6-4-12)16(17)19-2/h3-10H,11H2,1-2H3
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544193
PNG
(CHEMBL1540399)
Show SMILES COc1ccc(OCc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C15H14O4/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544183
PNG
(CHEMBL4647549)
Show SMILES COC(=O)c1cccc(COc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C15H13NO5/c1-20-15(17)12-4-2-3-11(9-12)10-21-14-7-5-13(6-8-14)16(18)19/h2-9H,10H2,1H3
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544188
PNG
(CHEMBL4643280)
Show SMILES OC(=O)c1cccc(COc2ccc(O)cc2)c1
Show InChI InChI=1S/C14H12O4/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8,15H,9H2,(H,16,17)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50119764
PNG
(CHEMBL3616528)
Show SMILES O=c1[nH]c2ncn(Cc3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C12H10N4O2/c17-11-9-10(14-12(18)15-11)13-7-16(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,17,18)
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Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50537327
PNG
(CHEMBL4578986)
Show SMILES CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(nn3)-c3cccc(Cl)c3)cc12
Show InChI InChI=1S/C27H23ClN4O2/c1-18-27(19(2)33)25-14-24(11-12-26(25)31(18)15-20-7-4-3-5-8-20)34-17-22-16-32(30-29-22)23-10-6-9-21(28)13-23/h3-14,16H,15,17H2,1-2H3
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Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...

Bioorg Med Chem 27: 1421-1429 (2019)


Article DOI: 10.1016/j.bmc.2019.02.053
BindingDB Entry DOI: 10.7270/Q2FT8QJT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50019166
PNG
(CHEMBL336718)
Show SMILES COc1ccc(cc1)-c1nc(O)c2ccccc2n1
Show InChI InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
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Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544184
PNG
(CHEMBL4638799)
Show SMILES COC(=O)c1cccc(CSc2ccccc2)c1
Show InChI InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544195
PNG
(CHEMBL4639355)
Show SMILES COC(=O)c1cccc(c1)-n1cc(COc2ccccc2)nn1
Show InChI InChI=1S/C17H15N3O3/c1-22-17(21)13-6-5-7-15(10-13)20-11-14(18-19-20)12-23-16-8-3-2-4-9-16/h2-11H,12H2,1H3
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		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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n/an/a 8.80E+4n/an/an/an/an/an/a



University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50290157
PNG
(CHEMBL4171895)
Show SMILES Cl.NC1=NC2(CCCCC2)N(Cc2cn(CCCCCOc3ccc4oc(=O)ccc4c3)nn2)C(N)=N1 |c:38,t:1|
Show InChI InChI=1S/C25H32N8O3/c26-23-28-24(27)33(25(29-23)11-3-1-4-12-25)17-19-16-32(31-30-19)13-5-2-6-14-35-20-8-9-21-18(15-20)7-10-22(34)36-21/h7-10,15-16H,1-6,11-14,17H2,(H4,26,27,28,29)
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National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...

Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM38964
PNG
(3-[(4-methoxyphenoxy)methyl]benzoic acid | MLS0000...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H14O4/c1-18-13-5-7-14(8-6-13)19-10-11-3-2-4-12(9-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544191
PNG
(CHEMBL4635914)
Show SMILES OC(=O)c1cccc(CSc2ccccc2)c1
Show InChI InChI=1S/C14H12O2S/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
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n/an/a 1.28E+5n/an/an/an/an/an/a



University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50516935
PNG
(CHEMBL4526073)
Show SMILES CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(O)=O)cc12
Show InChI InChI=1S/C22H23NO4/c1-15-22(16(2)24)19-13-18(27-12-6-9-21(25)26)10-11-20(19)23(15)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,26)
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ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544186
PNG
(CHEMBL4638822)
Show SMILES COC(=O)c1ccc(COc2ccccc2)cc1
Show InChI InChI=1S/C15H14O3/c1-17-15(16)13-9-7-12(8-10-13)11-18-14-5-3-2-4-6-14/h2-10H,11H2,1H3
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544192
PNG
(CHEMBL4644947)
Show SMILES OC(=O)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544182
PNG
(CHEMBL4649874)
Show SMILES COC(=O)c1cccc(COc2ccc(OC)cc2)c1
Show InChI InChI=1S/C16H16O4/c1-18-14-6-8-15(9-7-14)20-11-12-4-3-5-13(10-12)16(17)19-2/h3-10H,11H2,1-2H3
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50508821
PNG
(CHEMBL4443020)
Show SMILES OC(=O)c1ccc(COc2ccccc2)cc1
Show InChI InChI=1S/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544194
PNG
(CHEMBL4634216)
Show SMILES C(Oc1ccccc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C14H12N4O/c1-2-7-13(8-3-1)19-10-11-5-4-6-12(9-11)14-15-17-18-16-14/h1-9H,10H2,(H,15,16,17,18)
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University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544185
PNG
(CHEMBL4638943)
Show SMILES COC(=O)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C15H14O3/c1-17-15(16)13-8-5-9-14(10-13)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544196
PNG
(CHEMBL4637819)
Show SMILES OC(=O)c1cccc(c1)-n1cc(COc2ccccc2)nn1
Show InChI InChI=1S/C16H13N3O3/c20-16(21)12-5-4-6-14(9-12)19-10-13(17-18-19)11-22-15-7-2-1-3-8-15/h1-10H,11H2,(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50544181
PNG
(CHEMBL4649468)
Show SMILES COC(=O)c1cccc(COc2ccccc2)c1
Show InChI InChI=1S/C15H14O3/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



University Hospital T£bingen

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115600
BindingDB Entry DOI: 10.7270/Q28S4TH6
More data for this
Ligand-Target Pair