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Compile Data Set for Download or QSAR

Found 70 hits Enz. Inhib. hit(s) with all data for entry = 50002348   
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
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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 259n/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 2 mins by Dixon plot analysis

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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 332n/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 2 mins by Dixon plot analysis

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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 460n/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 2 mins by Dixon plot analysis

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM50457437
PNG
(CHEBI:71223 | Folotyn | PDX | Pralatrexate)
Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r|
Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
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n/an/a 0.690n/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 antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells assessed as decrease in [14C]formyl GAR accumulation preincubated for 30 mins followed by [14C]glycine addit...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457433
PNG
(CHEMBL4213181)
Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50457432
PNG
(CHEMBL4205344)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells assessed as decrease in [14C]formyl GAR accumulation preincubated for 30 mins followed by [14C]glycine addit...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells assessed as decrease in [14C]formyl GAR accumulation preincubated for 30 mins followed by [14C]glycine addit...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Folate receptor alpha


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 6.30n/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 antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 12n/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 antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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n/an/a 13n/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 antiproliferative activity measured as reduction in cell viabi...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457432
PNG
(CHEMBL4205344)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50457433
PNG
(CHEMBL4213181)
Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50457432
PNG
(CHEMBL4205344)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(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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n/an/a 42n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50457437
PNG
(CHEBI:71223 | Folotyn | PDX | Pralatrexate)
Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r|
Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
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n/an/a 57n/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 antiproliferative activity measured as reduction in cell viabi...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 58n/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 antiproliferative activity measured as reduction in cell viabi...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(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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n/an/a 60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 100n/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 antiproliferative activity measured as reduction in cell viabi...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 106n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Folate receptor alpha


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 114n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 121n/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 antiproliferative activity measured as reduction in cell viabi...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced 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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n/an/a 138n/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 antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457437
PNG
(CHEBI:71223 | Folotyn | PDX | Pralatrexate)
Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r|
Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
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n/an/a 168n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457434
PNG
(CHEMBL4209721)
Show SMILES Nc1nc2[nH]c(CCCCc3cccc(n3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)10-12(24-17)5-2-1-4-11-6-3-7-14(23-11)19(31)25-15(20(32)33)8-9-16(28)29/h3,6-7,10,15H,1-2,4-5,8-9H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 211n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 213n/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 antiproliferative activity measured as reduction in cell viabi...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 216n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(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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n/an/a 254n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457431
PNG
(CHEMBL4218109)
Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
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n/an/a 449n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 471n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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n/an/a 687n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 746n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50457431
PNG
(CHEMBL4218109)
Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
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n/an/a 839n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(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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n/an/a 894n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/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 RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM50457432
PNG
(CHEMBL4205344)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/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 RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM50457435
PNG
(CHEMBL4214638)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))		BDBM50457436
PNG
(CHEMBL4205885)
Show SMILES Nc1nc2[nH]c(CCC#Cc3cccc(n3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-13(18(30)27-21)10-12(24-17)5-2-1-4-11-6-3-7-14(23-11)19(31)25-15(20(32)33)8-9-16(28)29/h3,6-7,10,15H,2,5,8-9H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viabili...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457436
PNG
(CHEMBL4205885)
Show SMILES Nc1nc2[nH]c(CCC#Cc3cccc(n3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-13(18(30)27-21)10-12(24-17)5-2-1-4-11-6-3-7-14(23-11)19(31)25-15(20(32)33)8-9-16(28)29/h3,6-7,10,15H,2,5,8-9H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457436
PNG
(CHEMBL4205885)
Show SMILES Nc1nc2[nH]c(CCC#Cc3cccc(n3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-13(18(30)27-21)10-12(24-17)5-2-1-4-11-6-3-7-14(23-11)19(31)25-15(20(32)33)8-9-16(28)29/h3,6-7,10,15H,2,5,8-9H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50027655
PNG
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/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 FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50457437
PNG
(CHEBI:71223 | Folotyn | PDX | Pralatrexate)
Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r|
Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/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 FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...

J Med Chem 61: 2027-2040 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01708
BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
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