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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'deis' and Initial = 'sm'   
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
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126174
PNG
(CHEMBL3628346)
Show SMILES Nc1nc2[nH]c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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 9.10n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126172
PNG
(CHEMBL3628344)
Show SMILES Nc1nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534427
PNG
(CHEMBL4437824)
Show SMILES Nc1nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
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 59n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534431
PNG
(CHEMBL4447805)
Show SMILES Nc1nc2[nH]c(CCOc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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 61n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534429
PNG
(CHEMBL4444011)
Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1
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 62n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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 68n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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 68n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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 94n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534430
PNG
(CHEMBL4471269)
Show SMILES Nc1nc2[nH]c(CCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22N6O7/c22-21-25-17-14(19(32)26-21)9-12(23-17)7-8-27(10-28)13-3-1-11(2-4-13)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,9-10,15H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t15-/m0/s1
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 99n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534426
PNG
(CHEMBL4553188)
Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1
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 122n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50171513
PNG
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534428
PNG
(CHEMBL4467936)
Show SMILES Nc1nc2[nH]c(CCSc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6S/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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 201n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50171513
PNG
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
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 220n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50534431
PNG
(CHEMBL4447805)
Show SMILES Nc1nc2[nH]c(CCOc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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 640n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50534430
PNG
(CHEMBL4471269)
Show SMILES Nc1nc2[nH]c(CCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22N6O7/c22-21-25-17-14(19(32)26-21)9-12(23-17)7-8-27(10-28)13-3-1-11(2-4-13)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,9-10,15H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t15-/m0/s1
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 730n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50534426
PNG
(CHEMBL4553188)
Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1
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 800n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50534427
PNG
(CHEMBL4437824)
Show SMILES Nc1nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
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 850n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50534428
PNG
(CHEMBL4467936)
Show SMILES Nc1nc2[nH]c(CCSc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6S/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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 1.48E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50534429
PNG
(CHEMBL4444011)
Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1
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 1.68E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126173
PNG
(CHEMBL3628345)
Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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 5.50E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126175
PNG
(CHEMBL3628347)
Show SMILES Nc1nc(N)c2c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-15-14-9(7-30-17(14)24-19(21)23-15)2-1-3-11-6-10(8-31-11)16(27)22-12(18(28)29)4-5-13(25)26/h6-8,12H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t12-/m0/s1
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 6.50E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50126174
PNG
(CHEMBL3628346)
Show SMILES Nc1nc2[nH]c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50126172
PNG
(CHEMBL3628344)
Show SMILES Nc1nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50126172
PNG
(CHEMBL3628344)
Show SMILES Nc1nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50534428
PNG
(CHEMBL4467936)
Show SMILES Nc1nc2[nH]c(CCSc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6S/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50534426
PNG
(CHEMBL4553188)
Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50534428
PNG
(CHEMBL4467936)
Show SMILES Nc1nc2[nH]c(CCSc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6S/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50534430
PNG
(CHEMBL4471269)
Show SMILES Nc1nc2[nH]c(CCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22N6O7/c22-21-25-17-14(19(32)26-21)9-12(23-17)7-8-27(10-28)13-3-1-11(2-4-13)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,9-10,15H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t15-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50126174
PNG
(CHEMBL3628346)
Show SMILES Nc1nc2[nH]c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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n/an/a 0.610n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50534427
PNG
(CHEMBL4437824)
Show SMILES Nc1nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
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n/an/a 0.620n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50534426
PNG
(CHEMBL4553188)
Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50534429
PNG
(CHEMBL4444011)
Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50171513
PNG
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50534431
PNG
(CHEMBL4447805)
Show SMILES Nc1nc2[nH]c(CCOc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534430
PNG
(CHEMBL4471269)
Show SMILES Nc1nc2[nH]c(CCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22N6O7/c22-21-25-17-14(19(32)26-21)9-12(23-17)7-8-27(10-28)13-3-1-11(2-4-13)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,9-10,15H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t15-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126172
PNG
(CHEMBL3628344)
Show SMILES Nc1nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing FRalpha/PCFT/RFC assessed as incorporation of [14C(U)]-glycine into [14C]-formyl GAR preincubated...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534427
PNG
(CHEMBL4437824)
Show SMILES Nc1nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126174
PNG
(CHEMBL3628346)
Show SMILES Nc1nc2[nH]c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing FRalpha/PCFT/RFC assessed as incorporation of [14C(U)]-glycine into [14C]-formyl GAR preincubated...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Folate receptor beta


(Homo sapiens (Human))		BDBM50534431
PNG
(CHEMBL4447805)
Show SMILES Nc1nc2[nH]c(CCOc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50534430
PNG
(CHEMBL4471269)
Show SMILES Nc1nc2[nH]c(CCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22N6O7/c22-21-25-17-14(19(32)26-21)9-12(23-17)7-8-27(10-28)13-3-1-11(2-4-13)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,9-10,15H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50534427
PNG
(CHEMBL4437824)
Show SMILES Nc1nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing FRalpha/PCFT/RFC assessed as incorporation of [14C(U)]-glycine into [14C]-formyl GAR preincubated...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50534429
PNG
(CHEMBL4444011)
Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534426
PNG
(CHEMBL4553188)
Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534428
PNG
(CHEMBL4467936)
Show SMILES Nc1nc2[nH]c(CCSc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6S/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
BindingDB Entry DOI: 10.7270/Q2NG4V5F
More data for this
Ligand-Target Pair
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