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Compile Data Set for Download or QSAR

Found 326 hits of ic50 for UniProtKB: P00376   
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


(Bos taurus (Cattle))
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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n/an/a 0.0100n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235580
PNG
(CHEMBL4092150)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
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n/an/a 0.0280n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 0.0350n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235579
PNG
(CHEMBL4073025)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
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n/an/a 0.0360n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
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 0.0420n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235583
PNG
(CHEMBL4100781)
Show SMILES COc1ccc(cc1)-n1c(nc2ccccc2c1=O)C(CC(C)C)NS(=O)(=O)c1ccc(N)cc1
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n/an/a 0.0480n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235582
PNG
(CHEMBL4102361)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
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n/an/a 0.0870n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235581
PNG
(CHEMBL4064442)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1Br |(70.91,-14.24,;70.92,-15.78,;72.25,-16.55,;69.59,-16.56,;69.59,-18.1,;68.26,-18.87,;66.92,-18.1,;66.14,-16.76,;67.69,-16.76,;65.59,-18.88,;64.26,-18.1,;62.93,-18.88,;62.93,-20.42,;61.6,-21.19,;64.28,-21.18,;65.6,-20.41,;70.93,-18.86,;72.26,-18.08,;73.59,-18.86,;74.91,-18.1,;76.24,-18.86,;76.24,-20.4,;74.91,-21.17,;73.58,-20.4,;72.26,-21.16,;72.26,-22.7,;70.93,-20.4,;69.6,-21.17,;68.26,-20.4,;66.93,-21.17,;66.93,-22.72,;68.27,-23.48,;69.6,-22.71,;70.94,-23.47,)|
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n/an/a 0.0910n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL




Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)

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


(Bos taurus (Cattle))
BDBM82109
PNG
(6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...)
Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:23,t:1|
Show InChI InChI=1S/C16H23N5O2/c17-14-19-15(18)21(16(20-14)9-4-5-10-16)23-12-6-11-22-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H4,17,18,19,20)
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n/an/a 2.30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82109
PNG
(6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...)
Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:23,t:1|
Show InChI InChI=1S/C16H23N5O2/c17-14-19-15(18)21(16(20-14)9-4-5-10-16)23-12-6-11-22-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H4,17,18,19,20)
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n/an/a 2.30n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)

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


(Bos taurus (Cattle))
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 3.40n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 3.40n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448052
PNG
(CHEMBL3115740)
Show SMILES COc1ccc(C=C2CCCC3C2=Nc2cc(C)c(C)cc2N=C3c2ccc(OC)c(OC)c2)cc1OC |w:6.5,c:24,t:13|
Show InChI InChI=1S/C32H34N2O4/c1-19-14-25-26(15-20(19)2)34-32(23-11-13-28(36-4)30(18-23)38-6)24-9-7-8-22(31(24)33-25)16-21-10-12-27(35-3)29(17-21)37-5/h10-18,24H,7-9H2,1-6H3
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n/an/a 4n/an/an/an/an/an/a



Future University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028130
PNG
((gamma-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C24H30N8O5/c1-3-4-11-37-18(33)10-9-17(23(35)36)29-22(34)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,34)(H,35,36)(H4,25,26,27,30,31)
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028131
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C28H38N8O5/c1-3-4-5-6-7-8-15-41-22(37)14-13-21(27(39)40)33-26(38)18-9-11-20(12-10-18)36(2)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h9-12,16,21H,3-8,13-15,17H2,1-2H3,(H,33,38)(H,39,40)(H4,29,30,31,34,35)
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348449
PNG
(CHEMBL1801203)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(cc2)S(N)(=O)=O)C(N)=N1 |c:28,t:1|
Show InChI InChI=1S/C17H26N6O4S/c18-15-21-16(19)23(17(22-15)9-2-1-3-10-17)27-12-4-11-26-13-5-7-14(8-6-13)28(20,24)25/h5-8H,1-4,9-12H2,(H2,20,24,25)(H4,18,19,21,22)
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n/an/a 5.60n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348446
PNG
(CHEMBL1801200)
Show SMILES COc1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:13,16|
Show InChI InChI=1S/C18H27N5O3/c1-24-14-6-8-15(9-7-14)25-12-5-13-26-23-17(20)21-16(19)22-18(23)10-3-2-4-11-18/h6-9H,2-5,10-13H2,1H3,(H4,19,20,21,22)
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n/an/a 6.10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82116
PNG
(1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:24,t:1|
Show InChI InChI=1S/C17H25N5O2/c18-15-20-16(19)22(17(21-15)10-5-2-6-11-17)24-13-7-12-23-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2,(H4,18,19,20,21)
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n/an/a 6.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82116
PNG
(1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:24,t:1|
Show InChI InChI=1S/C17H25N5O2/c18-15-20-16(19)22(17(21-15)10-5-2-6-11-17)24-13-7-12-23-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2,(H4,18,19,20,21)
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n/an/a 6.90n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348433
PNG
(CHEMBL1800939)
Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:24,t:1|
Show InChI InChI=1S/C16H22ClN5O2/c17-12-4-6-13(7-5-12)23-10-3-11-24-22-15(19)20-14(18)21-16(22)8-1-2-9-16/h4-7H,1-3,8-11H2,(H4,18,19,20,21)
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n/an/a 7.20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348438
PNG
(CHEMBL1800944)
Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(cc2)C#N)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C17H22N6O2/c18-12-13-4-6-14(7-5-13)24-10-3-11-25-23-16(20)21-15(19)22-17(23)8-1-2-9-17/h4-7H,1-3,8-11H2,(H4,19,20,21,22)
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n/an/a 7.60n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 8n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 8n/an/an/an/an/an/a



Mansoura University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR preincubated for 2 mins followed by addition of FH2 as substrate and NADPH


Bioorg Med Chem Lett 26: 4815-4823 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.022
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348434
PNG
(CHEMBL1800940)
Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(cc2)[N+]([O-])=O)C(N)=N1 |c:26,t:1|
Show InChI InChI=1S/C16H22N6O4/c17-14-19-15(18)21(16(20-14)8-1-2-9-16)26-11-3-10-25-13-6-4-12(5-7-13)22(23)24/h4-7H,1-3,8-11H2,(H4,17,18,19,20)
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n/an/a 8.40n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348439
PNG
(CHEMBL1800945)
Show SMILES CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:14,17|
Show InChI InChI=1S/C18H25N5O3/c1-13(24)14-5-7-15(8-6-14)25-11-4-12-26-23-17(20)21-16(19)22-18(23)9-2-3-10-18/h5-8H,2-4,9-12H2,1H3,(H4,19,20,21,22)
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n/an/a 9.20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82114
PNG
(1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...)
Show SMILES NC1=NC2(CCCCC2)N(OCCc2ccccc2)C(N)=N1 |c:22,t:1|
Show InChI InChI=1S/C16H23N5O/c17-14-19-15(18)21(16(20-14)10-5-2-6-11-16)22-12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H4,17,18,19,20)
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n/an/a 9.40n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348435
PNG
(CHEMBL1800941)
Show SMILES Cc1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:12,15|
Show InChI InChI=1S/C17H25N5O2/c1-13-5-7-14(8-6-13)23-11-4-12-24-22-16(19)20-15(18)21-17(22)9-2-3-10-17/h5-8H,2-4,9-12H2,1H3,(H4,18,19,20,21)
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n/an/a 9.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348447
PNG
(CHEMBL1801201)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(cc2)C#N)C(N)=N1 |c:26,t:1|
Show InChI InChI=1S/C18H24N6O2/c19-13-14-5-7-15(8-6-14)25-11-4-12-26-24-17(21)22-16(20)23-18(24)9-2-1-3-10-18/h5-8H,1-4,9-12H2,(H4,20,21,22,23)
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n/an/a 9.70n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM226165
PNG
(N'-[4-Methoxybenzylidene-2-(6-chloro)-3-(4-met...)
Show SMILES COc1ccc(\C=N\NC(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C25H21ClN4O4S/c1-33-19-8-3-16(4-9-19)14-27-29-23(31)15-35-25-28-22-12-5-17(26)13-21(22)24(32)30(25)18-6-10-20(34-2)11-7-18/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+
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n/an/a 10n/an/an/an/a7.425



Future University



Assay Description
The assay mixture contained 50 μM Tris-HCl buffer (pH 7.4), 50 μM NADPH, 10 μl DMSO or the same volume of DMSO solution containing the...


Bioorg Chem 72: 282-292 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50196309
PNG
(CHEMBL3929338)
Show SMILES COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2Cc2ccccc2)cc1
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n/an/a 10n/an/an/an/an/an/a



Mansoura University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR preincubated for 2 mins followed by addition of FH2 as substrate and NADPH


Bioorg Med Chem Lett 26: 4815-4823 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.022
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348451
PNG
(CHEMBL1800938)
Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 |c:24,t:1|
Show InChI InChI=1S/C16H22FN5O2/c17-12-4-6-13(7-5-12)23-10-3-11-24-22-15(19)20-14(18)21-16(22)8-1-2-9-16/h4-7H,1-3,8-11H2,(H4,18,19,20,21)
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n/an/a 10.1n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348437
PNG
(CHEMBL1800943)
Show SMILES COc1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:13,16|
Show InChI InChI=1S/C17H25N5O3/c1-23-13-5-7-14(8-6-13)24-11-4-12-25-22-16(19)20-15(18)21-17(22)9-2-3-10-17/h5-8H,2-4,9-12H2,1H3,(H4,18,19,20,21)
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n/an/a 11.2n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348448
PNG
(CHEMBL1801202)
Show SMILES CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:14,17|
Show InChI InChI=1S/C19H27N5O3/c1-14(25)15-6-8-16(9-7-15)26-12-5-13-27-24-18(21)22-17(20)23-19(24)10-3-2-4-11-19/h6-9H,2-5,10-13H2,1H3,(H4,20,21,22,23)
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n/an/a 13.3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348442
PNG
(CHEMBL1800948)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C17H24ClN5O2/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17/h5-8H,1-4,9-12H2,(H4,19,20,21,22)
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n/an/a 13.8n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348443
PNG
(CHEMBL1801197)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(cc2)[N+]([O-])=O)C(N)=N1 |c:27,t:1|
Show InChI InChI=1S/C17H24N6O4/c18-15-20-16(19)22(17(21-15)9-2-1-3-10-17)27-12-4-11-26-14-7-5-13(6-8-14)23(24)25/h5-8H,1-4,9-12H2,(H4,18,19,20,21)
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n/an/a 14.7n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82110
PNG
(6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...)
Show SMILES CN(CCCON1C(N)=NC(N)=NC11CCCC1)c1ccccc1 |c:8,11|
Show InChI InChI=1S/C17H26N6O/c1-22(14-8-3-2-4-9-14)12-7-13-24-23-16(19)20-15(18)21-17(23)10-5-6-11-17/h2-4,8-9H,5-7,10-13H2,1H3,(H4,18,19,20,21)
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n/an/a 14.9n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348441
PNG
(CHEMBL1800947)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C17H24FN5O2/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17/h5-8H,1-4,9-12H2,(H4,19,20,21,22)
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n/an/a 15.4n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348436
PNG
(CHEMBL1800942)
Show SMILES CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:15,18|
Show InChI InChI=1S/C20H31N5O2/c1-19(2,3)15-7-9-16(10-8-15)26-13-6-14-27-25-18(22)23-17(21)24-20(25)11-4-5-12-20/h7-10H,4-6,11-14H2,1-3H3,(H4,21,22,23,24)
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n/an/a 17n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348444
PNG
(CHEMBL1801198)
Show SMILES Cc1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:12,15|
Show InChI InChI=1S/C18H27N5O2/c1-14-6-8-15(9-7-14)24-12-5-13-25-23-17(20)21-16(19)22-18(23)10-3-2-4-11-18/h6-9H,2-5,10-13H2,1H3,(H4,19,20,21,22)
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n/an/a 17.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50196287
PNG
(CHEMBL3936506)
Show SMILES COc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc1
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n/an/a 20n/an/an/an/an/an/a



Mansoura University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR preincubated for 2 mins followed by addition of FH2 as substrate and NADPH


Bioorg Med Chem Lett 26: 4815-4823 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.022
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82108
PNG
(6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...)
Show SMILES NC1=NC2(CCCC2)N(OCCCc2ccccc2)C(N)=N1 |c:22,t:1|
Show InChI InChI=1S/C16H23N5O/c17-14-19-15(18)21(16(20-14)10-4-5-11-16)22-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H4,17,18,19,20)
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n/an/a 20.1n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50348445
PNG
(CHEMBL1801199)
Show SMILES CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:15,18|
Show InChI InChI=1S/C21H33N5O2/c1-20(2,3)16-8-10-17(11-9-16)27-14-7-15-28-26-19(23)24-18(22)25-21(26)12-5-4-6-13-21/h8-11H,4-7,12-15H2,1-3H3,(H4,22,23,24,25)
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n/an/a 21.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438444
PNG
(CHEMBL2414370)
Show SMILES COc1ccc(c(OC)c1)-n1c(n[nH]c1=S)-c1csc(NC(=S)Nc2ccccc2)n1 |(37.8,-11.38,;39.13,-12.15,;40.47,-11.38,;41.8,-12.15,;43.14,-11.38,;43.13,-9.83,;41.8,-9.07,;41.79,-7.53,;40.46,-6.76,;40.47,-9.84,;44.46,-9.06,;45.92,-9.55,;46.84,-8.31,;45.94,-7.06,;44.47,-7.53,;43.23,-6.61,;46.37,-11.02,;45.45,-12.25,;46.34,-13.51,;47.81,-13.05,;49.14,-13.82,;50.48,-13.05,;50.48,-11.52,;51.81,-13.83,;53.14,-13.06,;54.47,-13.84,;55.81,-13.08,;55.81,-11.54,;54.47,-10.76,;53.14,-11.53,;47.82,-11.51,)|
Show InChI InChI=1S/C20H18N6O2S3/c1-27-13-8-9-15(16(10-13)28-2)26-17(24-25-20(26)30)14-11-31-19(22-14)23-18(29)21-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,25,30)(H2,21,22,23,29)
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n/an/a 30n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82107
PNG
(6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...)
Show SMILES NC1=NC2(CCCC2)N(OCCc2ccccc2)C(N)=N1 |c:21,t:1|
Show InChI InChI=1S/C15H21N5O/c16-13-18-14(17)20(15(19-13)9-4-5-10-15)21-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H4,16,17,18,19)
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n/an/a 31n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82115
PNG
(1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...)
Show SMILES NC1=NC2(CCCCC2)N(OCCCc2ccccc2)C(N)=N1 |c:23,t:1|
Show InChI InChI=1S/C17H25N5O/c18-15-20-16(19)22(17(21-15)11-5-2-6-12-17)23-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2,(H4,18,19,20,21)
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n/an/a 31.9n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028137
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C32H46N8O5/c1-3-4-5-6-7-8-9-10-11-12-19-45-26(41)18-17-25(31(43)44)37-30(42)22-13-15-24(16-14-22)40(2)21-23-20-35-29-27(36-23)28(33)38-32(34)39-29/h13-16,20,25H,3-12,17-19,21H2,1-2H3,(H,37,42)(H,43,44)(H4,33,34,35,38,39)
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n/an/a 34n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028135
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-30(45)22-21-29(35(47)48)41-34(46)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM82117
PNG
(1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...)
Show SMILES CN(CCCON1C(N)=NC(N)=NC11CCCCC1)c1ccccc1 |c:8,11|
Show InChI InChI=1S/C18H28N6O/c1-23(15-9-4-2-5-10-15)13-8-14-25-24-17(20)21-16(19)22-18(24)11-6-3-7-12-18/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H4,19,20,21,22)
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n/an/a 41.4n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
More data for this
Ligand-Target Pair
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