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PubMed code 24568657

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Candida albicans)
BDBM50007898
PNG
(CHEMBL3234317)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(OC(N)=O)cc1
Show InChI InChI=1S/C24H25N5O3/c1-4-20-19(22(25)29-23(26)28-20)11-5-14(2)18-12-8-16(13-21(18)31-3)15-6-9-17(10-7-15)32-24(27)30/h6-10,12-14H,4H2,1-3H3,(H2,27,30)(H4,25,26,28,29)
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PubMed
n/an/a 18n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50329607
PNG
(5-(3-(3-methoxybiphenyl-4-yl)but-1-ynyl)-6-methylp...)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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PubMed
n/an/a 20n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Candida albicans)
BDBM50007902
PNG
(CHEMBL3234321)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H22N4/c1-3-20-19(21(23)26-22(24)25-20)14-9-15(2)16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15H,3H2,1-2H3,(H4,23,24,25,26)
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PubMed
n/an/a 23n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 30n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007819
PNG
(CHEMBL3234117)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-19-18(21(23)27-22(24)26-19)7-5-14(2)17-8-6-16(13-20(17)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)
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PubMed
n/an/a 33n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50329613
PNG
(5-(3-(2,5-dimethoxybiphenyl-4-yl)but-1-ynyl)-6-met...)
Show SMILES COc1cc(c(OC)cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)
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PubMed
n/an/a 36n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Candida albicans)
BDBM50007905
PNG
(CHEMBL3234324)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C20H20N6/c1-3-17-16(18(21)26-20(22)25-17)10-9-13(2)15-11-23-19(24-12-15)14-7-5-4-6-8-14/h4-8,11-13H,3H2,1-2H3,(H4,21,22,25,26)
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PubMed
n/an/a 37n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007820
PNG
(CHEMBL3234118)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(O)cc1
Show InChI InChI=1S/C23H24N4O2/c1-4-20-19(22(24)27-23(25)26-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(28)10-7-15/h6-10,12-14,28H,4H2,1-3H3,(H4,24,25,26,27)
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n/an/a 39n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007901
PNG
(CHEMBL3234320)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C23H23FN4O/c1-4-20-19(22(25)28-23(26)27-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(24)10-7-15/h6-10,12-14H,4H2,1-3H3,(H4,25,26,27,28)
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PubMed
n/an/a 43n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007899
PNG
(CHEMBL3234318)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C25H26N4O3/c1-5-21-20(23(26)29-25(27)28-21)12-6-15(2)19-13-11-18(14-22(19)31-3)16-7-9-17(10-8-16)24(30)32-4/h7-11,13-15H,5H2,1-4H3,(H4,26,27,28,29)
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PubMed
n/an/a 46n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007821
PNG
(CHEMBL3234119)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(C)cc1
Show InChI InChI=1S/C24H26N4O/c1-5-21-20(23(25)28-24(26)27-21)12-8-16(3)19-13-11-18(14-22(19)29-4)17-9-6-15(2)7-10-17/h6-7,9-11,13-14,16H,5H2,1-4H3,(H4,25,26,27,28)
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PubMed
n/an/a 48n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007818
PNG
(CHEMBL3234116)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccccc1
Show InChI InChI=1S/C23H24N4O/c1-4-20-19(22(24)27-23(25)26-20)12-10-15(2)18-13-11-17(14-21(18)28-3)16-8-6-5-7-9-16/h5-9,11,13-15H,4H2,1-3H3,(H4,24,25,26,27)
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n/an/a 49n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007899
PNG
(CHEMBL3234318)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C25H26N4O3/c1-5-21-20(23(26)29-25(27)28-21)12-6-15(2)19-13-11-18(14-22(19)31-3)16-7-9-17(10-8-16)24(30)32-4/h7-11,13-15H,5H2,1-4H3,(H4,26,27,28,29)
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n/an/a 49n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007904
PNG
(CHEMBL3234323)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(nc1)-c1ccc(C)cc1
Show InChI InChI=1S/C22H23N5/c1-4-19-18(21(23)27-22(24)26-19)11-7-15(3)17-10-12-20(25-13-17)16-8-5-14(2)6-9-16/h5-6,8-10,12-13,15H,4H2,1-3H3,(H4,23,24,26,27)
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n/an/a 49n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007861
PNG
(CHEMBL3234120)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23N5O/c1-4-21-20(23(26)29-24(27)28-21)11-5-15(2)19-12-10-18(13-22(19)30-3)17-8-6-16(14-25)7-9-17/h6-10,12-13,15H,4H2,1-3H3,(H4,26,27,28,29)
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n/an/a 50n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 55n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007903
PNG
(CHEMBL3234322)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)
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n/an/a 55n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM25818
PNG
(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 55n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Candida albicans)
BDBM50007900
PNG
(CHEMBL3234319)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C25H29N5O/c1-6-22-21(24(26)29-25(27)28-22)13-7-16(2)20-14-10-18(15-23(20)31-5)17-8-11-19(12-9-17)30(3)4/h8-12,14-16H,6H2,1-5H3,(H4,26,27,28,29)
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n/an/a 64n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007819
PNG
(CHEMBL3234117)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-19-18(21(23)27-22(24)26-19)7-5-14(2)17-8-6-16(13-20(17)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)
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PubMed
n/an/a 127n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007820
PNG
(CHEMBL3234118)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(O)cc1
Show InChI InChI=1S/C23H24N4O2/c1-4-20-19(22(24)27-23(25)26-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(28)10-7-15/h6-10,12-14,28H,4H2,1-3H3,(H4,24,25,26,27)
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n/an/a 136n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007900
PNG
(CHEMBL3234319)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C25H29N5O/c1-6-22-21(24(26)29-25(27)28-22)13-7-16(2)20-14-10-18(15-23(20)31-5)17-8-11-19(12-9-17)30(3)4/h8-12,14-16H,6H2,1-5H3,(H4,26,27,28,29)
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n/an/a 147n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007901
PNG
(CHEMBL3234320)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C23H23FN4O/c1-4-20-19(22(25)28-23(26)27-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(24)10-7-15/h6-10,12-14H,4H2,1-3H3,(H4,25,26,27,28)
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n/an/a 148n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007898
PNG
(CHEMBL3234317)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(OC(N)=O)cc1
Show InChI InChI=1S/C24H25N5O3/c1-4-20-19(22(25)29-23(26)28-20)11-5-14(2)18-12-8-16(13-21(18)31-3)15-6-9-17(10-7-15)32-24(27)30/h6-10,12-14H,4H2,1-3H3,(H2,27,30)(H4,25,26,28,29)
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n/an/a 170n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007818
PNG
(CHEMBL3234116)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccccc1
Show InChI InChI=1S/C23H24N4O/c1-4-20-19(22(24)27-23(25)26-20)12-10-15(2)18-13-11-17(14-21(18)28-3)16-8-6-5-7-9-16/h5-9,11,13-15H,4H2,1-3H3,(H4,24,25,26,27)
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n/an/a 172n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007902
PNG
(CHEMBL3234321)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H22N4/c1-3-20-19(21(23)26-22(24)25-20)14-9-15(2)16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15H,3H2,1-2H3,(H4,23,24,25,26)
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n/an/a 174n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007905
PNG
(CHEMBL3234324)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C20H20N6/c1-3-17-16(18(21)26-20(22)25-17)10-9-13(2)15-11-23-19(24-12-15)14-7-5-4-6-8-14/h4-8,11-13H,3H2,1-2H3,(H4,21,22,25,26)
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n/an/a 180n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007821
PNG
(CHEMBL3234119)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(C)cc1
Show InChI InChI=1S/C24H26N4O/c1-5-21-20(23(25)28-24(26)27-21)12-8-16(3)19-13-11-18(14-22(19)29-4)17-9-6-15(2)7-10-17/h6-7,9-11,13-14,16H,5H2,1-4H3,(H4,25,26,27,28)
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n/an/a 208n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50329613
PNG
(5-(3-(2,5-dimethoxybiphenyl-4-yl)but-1-ynyl)-6-met...)
Show SMILES COc1cc(c(OC)cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)
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n/an/a 314n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50329607
PNG
(5-(3-(3-methoxybiphenyl-4-yl)but-1-ynyl)-6-methylp...)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 340n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007861
PNG
(CHEMBL3234120)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23N5O/c1-4-21-20(23(26)29-24(27)28-21)11-5-15(2)19-12-10-18(13-22(19)30-3)17-8-6-16(14-25)7-9-17/h6-10,12-13,15H,4H2,1-3H3,(H4,26,27,28,29)
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n/an/a 477n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007904
PNG
(CHEMBL3234323)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(nc1)-c1ccc(C)cc1
Show InChI InChI=1S/C22H23N5/c1-4-19-18(21(23)27-22(24)26-19)11-7-15(3)17-10-12-20(25-13-17)16-8-5-14(2)6-9-16/h5-6,8-10,12-13,15H,4H2,1-3H3,(H4,23,24,26,27)
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n/an/a 625n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007903
PNG
(CHEMBL3234322)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)
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n/an/a 688n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 1.42E+3n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%