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PubMed code 26317331

Compile data set for download or QSAR
Found 41 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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))		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))		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))		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 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 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
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))		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)
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
Proton-coupled folate transporter


(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 5.40n/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
Proton-coupled folate transporter


(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 6.5n/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
Folate receptor beta


(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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n/an/a 18n/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
Reduced folate transporter


(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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n/an/a 54n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 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))		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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n/an/a 54n/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
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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n/an/a 82n/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
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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n/an/a 101n/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
Reduced 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 101n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 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 126n/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 in pre...

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))		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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n/an/a 148n/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 alpha


(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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n/an/a 154n/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 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 173n/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 in ...

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
Reduced folate transporter


(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 189n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 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
Reduced folate transporter


(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 197n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 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 494n/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 in ...

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))		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 506n/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 in ...

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 557n/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 in pre...

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 654n/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 in pre...

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
Proton-coupled folate transporter


(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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n/an/a>1.00E+3n/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
Proton-coupled folate transporter


(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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n/an/a>1.00E+3n/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
Folate receptor alpha


(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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n/an/a>1.00E+3n/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 in ...

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))		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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n/an/a>1.00E+3n/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 in pre...

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))		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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n/an/a>1.00E+3n/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 in pre...

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
Reduced folate transporter


(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
PDB

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n/an/a>1.00E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 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))		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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n/an/a>1.00E+3n/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 in ...

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
* indicates data uncertainty>20%