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Compile Data Set for Download or QSAR

Found 549 hits with Last Name = 'forsch' and Initial = 'ra'   
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))
BDBM50158569
PNG
(2-S-[5-[2,4-diaminopteridin-6-yl)methyamino]-2,3-d...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)/t13-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50158570
PNG
(2-R,S-[5-[(2,4-diaminopteridin-6-yl)methylamino]-2...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)C(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)
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0.0770n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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0.0900n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068811
PNG
(CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12
Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068812
PNG
(CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...)
Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.110n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068810
PNG
(CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)
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0.190n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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0.350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068809
PNG
(CHEMBL150607 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C29H30N8O6/c1-15-17(14-34-24-22(15)23(30)36-29(31)37-24)13-33-18-10-8-16(9-11-18)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14,21,33H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,34,36,37)
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0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068813
PNG
(CHEMBL149962 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C28H28N8O6/c29-22-20-12-15(14-33-23(20)36-28(30)35-22)13-32-17-9-7-16(8-10-17)24(37)34-21(27(41)42)6-3-11-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-10,12,14,21,32H,3,6,11,13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,33,35,36)
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0.410n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50158571
PNG
(2-S-[5-[N-(2,4--diaminopteridin-6-yl)methyl)-N-met...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N8O5/c1-28(9-11-7-24-18-16(25-11)17(22)26-21(23)27-18)12-2-3-13-10(6-12)8-29(19(13)32)14(20(33)34)4-5-15(30)31/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,30,31)(H,33,34)(H4,22,23,24,26,27)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |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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5.20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50002471
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-2,3,4,4a,5,6,7,8-octa...)
Show SMILES NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C20H27N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,11,15,23H,1-2,7-10,21H2,(H,25,28)(H,30,31)(H4,22,24,26,27,29)
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30n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50005868
PNG
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27)
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47n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50024475
PNG
(2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-quinazo...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h2-5,11,16,23H,1,6-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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65n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse GAR transformylase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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67n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 2626-30 (1992)


BindingDB Entry DOI: 10.7270/Q2DV1HVR
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016343
PNG
(2-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-m...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H43N11O8/c1-43(18-20-17-38-29-27(39-20)28(33)41-32(34)42-29)21-10-8-19(9-11-21)30(49)37-16-3-6-24(45)35-14-2-5-23(44)36-15-4-7-25(46)40-22(31(50)51)12-13-26(47)48/h8-11,17,22H,2-7,12-16,18H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,40,46)(H,47,48)(H,50,51)(H4,33,34,38,41,42)
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016340
PNG
(2-[4-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C40H57N13O10/c1-53(24-26-23-48-37-35(49-26)36(41)51-40(42)52-37)27-14-12-25(13-15-27)38(61)47-22-5-10-32(57)45-20-3-8-30(55)43-18-2-7-29(54)44-19-4-9-31(56)46-21-6-11-33(58)50-28(39(62)63)16-17-34(59)60/h12-15,23,28H,2-11,16-22,24H2,1H3,(H,43,55)(H,44,54)(H,45,57)(H,46,56)(H,47,61)(H,50,58)(H,59,60)(H,62,63)(H4,41,42,48,51,52)
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172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016339
PNG
(2-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C36H50N12O9/c1-48(21-23-20-43-33-31(44-23)32(37)46-36(38)47-33)24-12-10-22(11-13-24)34(55)42-19-4-8-28(51)40-17-2-6-26(49)39-16-3-7-27(50)41-18-5-9-29(52)45-25(35(56)57)14-15-30(53)54/h10-13,20,25H,2-9,14-19,21H2,1H3,(H,39,49)(H,40,51)(H,41,50)(H,42,55)(H,45,52)(H,53,54)(H,56,57)(H4,37,38,43,46,47)
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189n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50005865
PNG
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27)
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190n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50080450
PNG
((S)-5-Amino-2-{5-[(2-amino-4-oxo-3,4,5,6,7,8-hexah...)
Show SMILES NCCC[C@H](N1Cc2cc(NCC3CNc4nc(N)[nH]c(=O)c4C3)ccc2C1=O)C(O)=O
Show InChI InChI=1S/C21H27N7O4/c22-5-1-2-16(20(31)32)28-10-12-7-13(3-4-14(12)19(28)30)24-8-11-6-15-17(25-9-11)26-21(23)27-18(15)29/h3-4,7,11,16,24H,1-2,5-6,8-10,22H2,(H,31,32)(H4,23,25,26,27,29)
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200n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity of the compound as Competitive substrate in the presence of 50 gmM aminopterin towards recombinant Human Folyl-polyglutamate synthas...


J Med Chem 42: 3510-9 (1999)


Article DOI: 10.1021/jm9807205
BindingDB Entry DOI: 10.7270/Q2X929GV
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016342
PNG
(2-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H36N10O7/c1-38(15-17-14-33-25-23(34-17)24(29)36-28(30)37-25)18-8-6-16(7-9-18)26(43)32-13-2-4-20(39)31-12-3-5-21(40)35-19(27(44)45)10-11-22(41)42/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,31,39)(H,32,43)(H,35,40)(H,41,42)(H,44,45)(H4,29,30,33,36,37)
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205n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM50158569
PNG
(2-S-[5-[2,4-diaminopteridin-6-yl)methyamino]-2,3-d...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)/t13-/m0/s1
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280n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016341
PNG
(2-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(25)31-24(26)32-21)15-6-4-13(5-7-15)22(37)27-10-2-3-17(34)30-16(23(38)39)8-9-18(35)36/h4-7,11,16H,2-3,8-10,12H2,1H3,(H,27,37)(H,30,34)(H,35,36)(H,38,39)(H4,25,26,28,31,32)
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336n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM50158570
PNG
(2-R,S-[5-[(2,4-diaminopteridin-6-yl)methylamino]-2...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)C(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)
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530n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM50158571
PNG
(2-S-[5-[N-(2,4--diaminopteridin-6-yl)methyl)-N-met...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N8O5/c1-28(9-11-7-24-18-16(25-11)17(22)26-21(23)27-18)12-2-3-13-10(6-12)8-29(19(13)32)14(20(33)34)4-5-15(30)31/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,30,31)(H,33,34)(H4,22,23,24,26,27)/t14-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50006907
PNG
(2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-am...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)
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2.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 2626-30 (1992)


BindingDB Entry DOI: 10.7270/Q2DV1HVR
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50006905
PNG
(2-{4-[(4-Oxo-3,4-dihydro-benzo[d][1,2,3]triazin-6-...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nn[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C20H19N5O6/c26-17(27)8-7-16(20(30)31)22-18(28)12-2-4-13(5-3-12)21-10-11-1-6-15-14(9-11)19(29)24-25-23-15/h1-6,9,16,21H,7-8,10H2,(H,22,28)(H,26,27)(H,30,31)(H,23,24,29)
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2.30E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 2626-30 (1992)


BindingDB Entry DOI: 10.7270/Q2DV1HVR
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005868
PNG
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27)
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3.20E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50002471
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-2,3,4,4a,5,6,7,8-octa...)
Show SMILES NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C20H27N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,11,15,23H,1-2,7-10,21H2,(H,25,28)(H,30,31)(H4,22,24,26,27,29)
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3.70E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005859
PNG
(5-Amino-2-{4-[(2,4-diamino-pyrido[3,2-d]pyrimidin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C20H24N8O3/c21-9-1-2-15(19(30)31)26-18(29)11-3-5-12(6-4-11)24-10-13-7-8-14-16(25-13)17(22)28-20(23)27-14/h3-8,15,24H,1-2,9-10,21H2,(H,26,29)(H,30,31)(H4,22,23,27,28)
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5.70E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005867
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H2,30,31,32)(H3,20,22,24,25,27)
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9.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005865
PNG
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27)
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2.20E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006905
PNG
(2-{4-[(4-Oxo-3,4-dihydro-benzo[d][1,2,3]triazin-6-...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nn[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C20H19N5O6/c26-17(27)8-7-16(20(30)31)22-18(28)12-2-4-13(5-3-12)21-10-11-1-6-15-14(9-11)19(29)24-25-23-15/h1-6,9,16,21H,7-8,10H2,(H,22,28)(H,26,27)(H,30,31)(H,23,24,29)
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2.80E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of recombinant mouse thymidylate synthase, competitive with 5,10-methylenetetrahydrofolate as variable substra...


J Med Chem 35: 2626-30 (1992)


BindingDB Entry DOI: 10.7270/Q2DV1HVR
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50028119
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CS(O)(=O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C17H18N8O6S/c18-13-12-14(25-17(19)24-13)21-6-10(22-12)5-20-9-3-1-8(2-4-9)15(26)23-11(16(27)28)7-32(29,30)31/h1-4,6,11,20H,5,7H2,(H,23,26)(H,27,28)(H,29,30,31)(H4,18,19,21,24,25)
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4.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mouse liver folyl polyglutamate synthetase.


J Med Chem 27: 600-4 (1984)


BindingDB Entry DOI: 10.7270/Q2PR7V0D
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50023710
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C18H20N8O6S/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H,30,31,32)(H4,19,20,22,25,26)
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4.50E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Folyl-polyglutamate synthase from mouse liver


J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50023710
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C18H20N8O6S/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H,30,31,32)(H4,19,20,22,25,26)
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5.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mouse liver folyl polyglutamate synthetase.


J Med Chem 27: 600-4 (1984)


BindingDB Entry DOI: 10.7270/Q2PR7V0D
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50080449
PNG
((S)-5-Amino-2-{5-[(2-amino-4-oxo-3,4-dihydro-pyrid...)
Show SMILES NCCC[C@H](N1Cc2cc(NCc3cnc4nc(N)[nH]c(=O)c4c3)ccc2C1=O)C(O)=O
Show InChI InChI=1S/C21H23N7O4/c22-5-1-2-16(20(31)32)28-10-12-7-13(3-4-14(12)19(28)30)24-8-11-6-15-17(25-9-11)26-21(23)27-18(15)29/h3-4,6-7,9,16,24H,1-2,5,8,10,22H2,(H,31,32)(H3,23,25,26,27,29)/t16-/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity of the compound as Competitive substrate in the presence of 50 gmM aminopterin towards recombinant Human Folyl-polyglutamate synthas...


J Med Chem 42: 3510-9 (1999)


Article DOI: 10.1021/jm9807205
BindingDB Entry DOI: 10.7270/Q2X929GV
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005860
PNG
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)
Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C21H29N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,12,16,23H,2,7-11H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,22,24,26,27,29)
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1.15E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50028118
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C18H20N8O6S/c1-26(7-10-6-21-15-13(22-10)14(19)24-18(20)25-15)11-4-2-9(3-5-11)16(27)23-12(17(28)29)8-33(30,31)32/h2-6,12H,7-8H2,1H3,(H,23,27)(H,28,29)(H,30,31,32)(H4,19,20,21,24,25)
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1.36E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mouse liver folyl polyglutamate synthetase.


J Med Chem 27: 600-4 (1984)


BindingDB Entry DOI: 10.7270/Q2PR7V0D
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50023709
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N8O6P/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H2,31,32,33)(H4,20,21,22,25,26)
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1.85E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Folyl-polyglutamate synthase from mouse liver


J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50023711
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C19H22N8O6S/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H,31,32,33)(H4,20,21,22,25,26)
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1.88E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Folyl-polyglutamate synthase from mouse liver


J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50023711
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C19H22N8O6S/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H,31,32,33)(H4,20,21,22,25,26)
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1.98E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mouse liver folyl polyglutamate synthetase.


J Med Chem 27: 600-4 (1984)


BindingDB Entry DOI: 10.7270/Q2PR7V0D
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005863
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H20N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H,30,31,32)(H3,20,22,24,25,27)
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5.70E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50005866
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)
Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H25N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,9,11,16,23H,2,7-8,10H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,22,24,26,27,29)
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2.00E+6n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 1578-88 (1992)


BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM18229
PNG
(5-[3-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-...)
Show SMILES COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCC(O)=O
Show InChI InChI=1S/C21H21N5O3/c1-12-15(11-24-20-18(12)19(22)25-21(23)26-20)10-14-9-13(7-8-16(14)29-2)5-3-4-6-17(27)28/h7-9,11H,4,6,10H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a 0.0570n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)


Article DOI: 10.1021/jm0581718
BindingDB Entry DOI: 10.7270/Q2W0946F
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM18229
PNG
(5-[3-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-...)
Show SMILES COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCC(O)=O
Show InChI InChI=1S/C21H21N5O3/c1-12-15(11-24-20-18(12)19(22)25-21(23)26-20)10-14-9-13(7-8-16(14)29-2)5-3-4-6-17(27)28/h7-9,11H,4,6,10H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a 0.0970n/an/an/an/a7.437



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)


Article DOI: 10.1021/jm0581718
BindingDB Entry DOI: 10.7270/Q2W0946F
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM18228
PNG
(4-[2-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-...)
Show SMILES COc1ccc(OCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(28-2)5-6-15(12)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
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n/an/a 0.170n/an/an/an/a7.437



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)


Article DOI: 10.1021/jm0581718
BindingDB Entry DOI: 10.7270/Q2W0946F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50141010
PNG
(6-(5-Chloro-2-methyl-benzyl)-5-methyl-pyrido[2,3-d...)
Show SMILES Cc1ccc(Cl)cc1Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C16H16ClN5/c1-8-3-4-12(17)6-10(8)5-11-7-20-15-13(9(11)2)14(18)21-16(19)22-15/h3-4,6-7H,5H2,1-2H3,(H4,18,19,20,21,22)
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n/an/a 0.190n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium


J Med Chem 47: 1475-86 (2004)


Article DOI: 10.1021/jm030438k
BindingDB Entry DOI: 10.7270/Q2SJ1K14
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM18225
PNG
(2,4-diamino-5-deazapteridine, 4 | 4-[3-({2,4-diami...)
Show SMILES COc1ccc(OCCCC(O)=O)cc1Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(5-6-15(12)28-2)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
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n/an/a 0.260n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)


Article DOI: 10.1021/jm0581718
BindingDB Entry DOI: 10.7270/Q2W0946F
More data for this
Ligand-Target Pair
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