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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'carta' and Initial = 'a'   
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


(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 |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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0.000340n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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30n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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37n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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60n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398390
PNG
(CHEMBL2177120)
Show SMILES CCc1cc(ccc1NCc1cnc2nc(N)nc(N)c2n1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-10-15(21(32)31-8-6-14(7-9-31)22(33)34-2)4-5-17(13)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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78n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398389
PNG
(CHEMBL2178601)
Show SMILES CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
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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180n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448368
PNG
(CHEMBL3121472)
Show SMILES CCOC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)C(=O)OCC |r|
Show InChI InChI=1S/C33H33F3N4O5/c1-4-44-29(41)18-17-26(32(43)45-5-2)39-31(42)22-11-14-24(15-12-22)40(3)20-28-30(21-9-7-6-8-10-21)38-25-16-13-23(33(34,35)36)19-27(25)37-28/h6-16,19,26H,4-5,17-18,20H2,1-3H3,(H,39,42)/t26-/m0/s1
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200n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398396
PNG
(CHEMBL2178600)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cn1
Show InChI InChI=1S/C20H23N9O3/c1-32-19(31)11-4-6-29(7-5-11)18(30)14-3-2-12(8-24-14)23-9-13-10-25-17-15(26-13)16(21)27-20(22)28-17/h2-3,8,10-11,23H,4-7,9H2,1H3,(H4,21,22,25,27,28)
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210n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50448344
PNG
(CHEMBL3121462)
Show SMILES CN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(F)c(F)c1
Show InChI InChI=1S/C23H16F5N3/c1-31(16-8-9-17(24)18(25)12-16)13-21-22(14-5-3-2-4-6-14)30-19-10-7-15(23(26,27)28)11-20(19)29-21/h2-12H,13H2,1H3
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270n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human thymidylate synthase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398393
PNG
(CHEMBL2178599)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28)
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390n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50448343
PNG
(CHEMBL3121447)
Show SMILES Cc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3/c1-3-15-32(21-12-9-18(2)10-13-21)17-24-25(19-7-5-4-6-8-19)31-22-14-11-20(26(27,28)29)16-23(22)30-24/h1,4-14,16H,15,17H2,2H3
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510n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human thymidylate synthase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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590n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Thymidylate synthase


(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 |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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600n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human TS by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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800n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448350
PNG
(CHEMBL3121448)
Show SMILES FC(F)(F)c1ccc2nc(c(CN(CC#C)c3ccccc3Cl)nc2c1)-c1ccccc1
Show InChI InChI=1S/C25H17ClF3N3/c1-2-14-32(23-11-7-6-10-19(23)26)16-22-24(17-8-4-3-5-9-17)31-20-13-12-18(25(27,28)29)15-21(20)30-22/h1,3-13,15H,14,16H2
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50448342
PNG
(CHEMBL3121450)
Show SMILES Fc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H17F4N3/c1-2-14-32(20-11-9-19(26)10-12-20)16-23-24(17-6-4-3-5-7-17)31-21-13-8-18(25(27,28)29)15-22(21)30-23/h1,3-13,15H,14,16H2
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2.38E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human thymidylate synthase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448346
PNG
(CHEMBL3121454)
Show SMILES COc1ccc(cc1OC)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3N3O2/c1-4-14-33(20-11-13-24(34-2)25(16-20)35-3)17-23-26(18-8-6-5-7-9-18)32-21-12-10-19(27(28,29)30)15-22(21)31-23/h1,5-13,15-16H,14,17H2,2-3H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448365
PNG
(CHEMBL3121460)
Show SMILES COc1ccc(cc1)N(C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C24H20F3N3O/c1-30(18-9-11-19(31-2)12-10-18)15-22-23(16-6-4-3-5-7-16)29-20-13-8-17(24(25,26)27)14-21(20)28-22/h3-14H,15H2,1-2H3
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3.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448364
PNG
(CHEMBL3121461)
Show SMILES CN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H17F6N3O/c1-33(17-8-10-18(11-9-17)34-24(28,29)30)14-21-22(15-5-3-2-4-6-15)32-19-12-7-16(23(25,26)27)13-20(19)31-21/h2-13H,14H2,1H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448359
PNG
(CHEMBL3121468)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H19ClF3N3/c1-2-31(19-11-9-18(25)10-12-19)15-22-23(16-6-4-3-5-7-16)30-20-13-8-17(24(26,27)28)14-21(20)29-22/h3-14H,2,15H2,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448358
PNG
(CHEMBL3121469)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C24H19F4N3/c1-2-31(19-11-9-18(25)10-12-19)15-22-23(16-6-4-3-5-7-16)30-20-13-8-17(24(26,27)28)14-21(20)29-22/h3-14H,2,15H2,1H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448352
PNG
(CHEMBL3121445)
Show SMILES CCOC(=O)Cc1ccc(cc1)N(CC)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N3O2/c1-3-34(22-13-10-19(11-14-22)16-26(35)36-4-2)18-25-27(20-8-6-5-7-9-20)33-23-15-12-21(28(29,30)31)17-24(23)32-25/h5-15,17H,3-4,16,18H2,1-2H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448348
PNG
(CHEMBL3121451)
Show SMILES COc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3O/c1-3-15-32(20-10-12-21(33-2)13-11-20)17-24-25(18-7-5-4-6-8-18)31-22-14-9-19(26(27,28)29)16-23(22)30-24/h1,4-14,16H,15,17H2,2H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448345
PNG
(CHEMBL3121457)
Show SMILES CCOC(=O)Cc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3N3O2/c1-3-16-35(23-13-10-20(11-14-23)17-27(36)37-4-2)19-26-28(21-8-6-5-7-9-21)34-24-15-12-22(29(30,31)32)18-25(24)33-26/h1,5-15,18H,4,16-17,19H2,2H3
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3.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50448341
PNG
(CHEMBL3121453)
Show SMILES Fc1ccc(cc1F)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H16F5N3/c1-2-12-33(18-9-10-19(26)20(27)14-18)15-23-24(16-6-4-3-5-7-16)32-21-11-8-17(25(28,29)30)13-22(21)31-23/h1,3-11,13-14H,12,15H2
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3.56E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human thymidylate synthase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448349
PNG
(CHEMBL3121449)
Show SMILES FC(F)(F)c1ccc2nc(c(CN(CC#C)c3ccc(Cl)cc3)nc2c1)-c1ccccc1
Show InChI InChI=1S/C25H17ClF3N3/c1-2-14-32(20-11-9-19(26)10-12-20)16-23-24(17-6-4-3-5-7-17)31-21-13-8-18(25(27,28)29)15-22(21)30-23/h1,3-13,15H,14,16H2
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4.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448344
PNG
(CHEMBL3121462)
Show SMILES CN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(F)c(F)c1
Show InChI InChI=1S/C23H16F5N3/c1-31(16-8-9-17(24)18(25)12-16)13-21-22(14-5-3-2-4-6-14)30-19-10-7-15(23(26,27)28)11-20(19)29-21/h2-12H,13H2,1H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448351
PNG
(CHEMBL3121446)
Show SMILES CCOC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)C(=O)OCC |r|
Show InChI InChI=1S/C34H35F3N4O5/c1-4-41(25-15-12-23(13-16-25)32(43)40-27(33(44)46-6-3)18-19-30(42)45-5-2)21-29-31(22-10-8-7-9-11-22)39-26-17-14-24(34(35,36)37)20-28(26)38-29/h7-17,20,27H,4-6,18-19,21H2,1-3H3,(H,40,43)/t27-/m0/s1
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448347
PNG
(CHEMBL3121452)
Show SMILES FC(F)(F)Oc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H17F6N3O/c1-2-14-35(19-9-11-20(12-10-19)36-26(30,31)32)16-23-24(17-6-4-3-5-7-17)34-21-13-8-18(25(27,28)29)15-22(21)33-23/h1,3-13,15H,14,16H2
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448340
PNG
(CHEMBL3121455)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C28H24F3N3O3/c1-5-13-34(20-15-24(35-2)27(37-4)25(16-20)36-3)17-23-26(18-9-7-6-8-10-18)33-21-12-11-19(28(29,30)31)14-22(21)32-23/h1,6-12,14-16H,13,17H2,2-4H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448354
PNG
(CHEMBL3121443)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C26H24F3N3O2/c1-4-32(19-11-13-23(33-2)24(15-19)34-3)16-22-25(17-8-6-5-7-9-17)31-20-12-10-18(26(27,28)29)14-21(20)30-22/h5-15H,4,16H2,1-3H3
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Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448360
PNG
(CHEMBL3121467)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(C)cc1
Show InChI InChI=1S/C25H22F3N3/c1-3-31(20-12-9-17(2)10-13-20)16-23-24(18-7-5-4-6-8-18)30-21-14-11-19(25(26,27)28)15-22(21)29-23/h4-15H,3,16H2,1-2H3
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4.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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4.17E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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4.33E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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4.68E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448356
PNG
(CHEMBL3121471)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H19F6N3O/c1-2-34(18-9-11-19(12-10-18)35-25(29,30)31)15-22-23(16-6-4-3-5-7-16)33-20-13-8-17(24(26,27)28)14-21(20)32-22/h3-14H,2,15H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50448340
PNG
(CHEMBL3121455)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C28H24F3N3O3/c1-5-13-34(20-15-24(35-2)27(37-4)25(16-20)36-3)17-23-26(18-9-7-6-8-10-18)33-21-12-11-19(28(29,30)31)14-22(21)32-23/h1,6-12,14-16H,13,17H2,2-4H3
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5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human thymidylate synthase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448362
PNG
(CHEMBL3121464)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N3O3/c1-32(18-13-22(33-2)25(35-4)23(14-18)34-3)15-21-24(16-8-6-5-7-9-16)31-19-11-10-17(26(27,28)29)12-20(19)30-21/h5-14H,15H2,1-4H3
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5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448367
PNG
(CHEMBL3121458)
Show SMILES CN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H17ClF3N3/c1-30(18-10-8-17(24)9-11-18)14-21-22(15-5-3-2-4-6-15)29-19-12-7-16(23(25,26)27)13-20(19)28-21/h2-13H,14H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448366
PNG
(CHEMBL3121459)
Show SMILES CN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C23H17F4N3/c1-30(18-10-8-17(24)9-11-18)14-21-22(15-5-3-2-4-6-15)29-19-12-7-16(23(25,26)27)13-20(19)28-21/h2-13H,14H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448355
PNG
(CHEMBL3121442)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(F)c(F)c1
Show InChI InChI=1S/C24H18F5N3/c1-2-32(17-9-10-18(25)19(26)13-17)14-22-23(15-6-4-3-5-7-15)31-20-11-8-16(24(27,28)29)12-21(20)30-22/h3-13H,2,14H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448343
PNG
(CHEMBL3121447)
Show SMILES Cc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3/c1-3-15-32(21-12-9-18(2)10-13-21)17-24-25(19-7-5-4-6-8-19)31-22-14-11-20(26(27,28)29)16-23(22)30-24/h1,4-14,16H,15,17H2,2H3
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6.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448353
PNG
(CHEMBL3121444)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C27H26F3N3O3/c1-5-33(19-14-23(34-2)26(36-4)24(15-19)35-3)16-22-25(17-9-7-6-8-10-17)32-20-12-11-18(27(28,29)30)13-21(20)31-22/h6-15H,5,16H2,1-4H3
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6.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448357
PNG
(CHEMBL3121470)
Show SMILES CCN(Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F)c1ccc(OC)cc1
Show InChI InChI=1S/C25H22F3N3O/c1-3-31(19-10-12-20(32-2)13-11-19)16-23-24(17-7-5-4-6-8-17)30-21-14-9-18(25(26,27)28)15-22(21)29-23/h4-15H,3,16H2,1-2H3
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7.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448342
PNG
(CHEMBL3121450)
Show SMILES Fc1ccc(cc1)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H17F4N3/c1-2-14-32(20-11-9-19(26)10-12-20)16-23-24(17-6-4-3-5-7-17)31-21-13-8-18(25(27,28)29)15-22(21)30-23/h1,3-13,15H,14,16H2
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8.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448363
PNG
(CHEMBL3121463)
Show SMILES COc1ccc(cc1OC)N(C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H22F3N3O2/c1-31(18-10-12-22(32-2)23(14-18)33-3)15-21-24(16-7-5-4-6-8-16)30-19-11-9-17(25(26,27)28)13-20(19)29-21/h4-14H,15H2,1-3H3
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8.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50448341
PNG
(CHEMBL3121453)
Show SMILES Fc1ccc(cc1F)N(CC#C)Cc1nc2cc(ccc2nc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H16F5N3/c1-2-12-33(18-9-10-19(26)20(27)14-18)15-23-24(16-6-4-3-5-7-16)32-21-11-8-17(25(28,29)30)13-22(21)31-23/h1,3-11,13-14H,12,15H2
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8.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Competitive inhibition of human dihydrofolate reductase by spectrophotometry


Eur J Med Chem 75: 169-83 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.048
BindingDB Entry DOI: 10.7270/Q2PR7XGH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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1.00E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
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