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Compile Data Set for Download or QSAR

Found 109 hits Enz. Inhib. hit(s) with all data for entry = 50006773   
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))		BDBM50503240
PNG
(CHEMBL4445651)
Show SMILES Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H20FN5O6S/c20-13-8(2-1-3-9-6-10-15(22-9)24-19(21)25-16(10)28)7-32-14(13)17(29)23-11(18(30)31)4-5-12(26)27/h6-7,11H,1-5H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t11-/m0/s1
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 70n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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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 120n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
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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 140n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503237
PNG
(CHEMBL4540298)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1
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 170n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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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 240n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503238
PNG
(CHEMBL4465095)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22FN5O6S/c21-14-9(8-33-15(14)18(30)24-12(19(31)32)5-6-13(27)28)3-1-2-4-10-7-11-16(23-10)25-20(22)26-17(11)29/h7-8,12H,1-6H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t12-/m0/s1
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 250n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503236
PNG
(CHEMBL4538151)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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 260n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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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 280n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50393640
PNG
(CHEMBL2158681)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
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 360n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503239
PNG
(CHEMBL4557278)
Show SMILES Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23FN6O6/c22-13-7-10(9-24-16(13)19(32)26-14(20(33)34)5-6-15(29)30)3-1-2-4-11-8-12-17(25-11)27-21(23)28-18(12)31/h7-9,14H,1-6H2,(H,26,32)(H,29,30)(H,33,34)(H4,23,25,27,28,31)/t14-/m0/s1
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 460n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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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 630n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50503240
PNG
(CHEMBL4445651)
Show SMILES Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H20FN5O6S/c20-13-8(2-1-3-9-6-10-15(22-9)24-19(21)25-16(10)28)7-32-14(13)17(29)23-11(18(30)31)4-5-12(26)27/h6-7,11H,1-5H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t11-/m0/s1
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n/an/a 0.140n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 0.160n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503240
PNG
(CHEMBL4445651)
Show SMILES Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H20FN5O6S/c20-13-8(2-1-3-9-6-10-15(22-9)24-19(21)25-16(10)28)7-32-14(13)17(29)23-11(18(30)31)4-5-12(26)27/h6-7,11H,1-5H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t11-/m0/s1
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n/an/a 0.190n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 0.310n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50503238
PNG
(CHEMBL4465095)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22FN5O6S/c21-14-9(8-33-15(14)18(30)24-12(19(31)32)5-6-13(27)28)3-1-2-4-10-7-11-16(23-10)25-20(22)26-17(11)29/h7-8,12H,1-6H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t12-/m0/s1
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n/an/a 0.360n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50393640
PNG
(CHEMBL2158681)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
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n/an/a 0.430n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503239
PNG
(CHEMBL4557278)
Show SMILES Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23FN6O6/c22-13-7-10(9-24-16(13)19(32)26-14(20(33)34)5-6-15(29)30)3-1-2-4-11-8-12-17(25-11)27-21(23)28-18(12)31/h7-9,14H,1-6H2,(H,26,32)(H,29,30)(H,33,34)(H4,23,25,27,28,31)/t14-/m0/s1
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n/an/a 0.440n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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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Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50503237
PNG
(CHEMBL4540298)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/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 FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50393640
PNG
(CHEMBL2158681)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Folate receptor alpha


(Homo sapiens (Human))		BDBM50503239
PNG
(CHEMBL4557278)
Show SMILES Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23FN6O6/c22-13-7-10(9-24-16(13)19(32)26-14(20(33)34)5-6-15(29)30)3-1-2-4-11-8-12-17(25-11)27-21(23)28-18(12)31/h7-9,14H,1-6H2,(H,26,32)(H,29,30)(H,33,34)(H4,23,25,27,28,31)/t14-/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 FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50503238
PNG
(CHEMBL4465095)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22FN5O6S/c21-14-9(8-33-15(14)18(30)24-12(19(31)32)5-6-13(27)28)3-1-2-4-10-7-11-16(23-10)25-20(22)26-17(11)29/h7-8,12H,1-6H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t12-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503238
PNG
(CHEMBL4465095)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22FN5O6S/c21-14-9(8-33-15(14)18(30)24-12(19(31)32)5-6-13(27)28)3-1-2-4-10-7-11-16(23-10)25-20(22)26-17(11)29/h7-8,12H,1-6H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t12-/m0/s1
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n/an/a 0.75n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503241
PNG
(CHEMBL4441626)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24FN5O6/c23-15-9-12(19(31)26-16(21(33)34)7-8-17(29)30)6-5-11(15)3-1-2-4-13-10-14-18(25-13)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1
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n/an/a 0.930n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50503236
PNG
(CHEMBL4538151)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50503236
PNG
(CHEMBL4538151)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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n/an/a 1.10n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50503240
PNG
(CHEMBL4445651)
Show SMILES Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H20FN5O6S/c20-13-8(2-1-3-9-6-10-15(22-9)24-19(21)25-16(10)28)7-32-14(13)17(29)23-11(18(30)31)4-5-12(26)27/h6-7,11H,1-5H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t11-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 1.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50503241
PNG
(CHEMBL4441626)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24FN5O6/c23-15-9-12(19(31)26-16(21(33)34)7-8-17(29)30)6-5-11(15)3-1-2-4-13-10-14-18(25-13)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1
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n/an/a 1.40n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503240
PNG
(CHEMBL4445651)
Show SMILES Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H20FN5O6S/c20-13-8(2-1-3-9-6-10-15(22-9)24-19(21)25-16(10)28)7-32-14(13)17(29)23-11(18(30)31)4-5-12(26)27/h6-7,11H,1-5H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t11-/m0/s1
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n/an/a 1.5n/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 antiproliferative activity measured as reduction in cell growt...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503237
PNG
(CHEMBL4540298)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/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
Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
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 1.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50503239
PNG
(CHEMBL4557278)
Show SMILES Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23FN6O6/c22-13-7-10(9-24-16(13)19(32)26-14(20(33)34)5-6-15(29)30)3-1-2-4-11-8-12-17(25-11)27-21(23)28-18(12)31/h7-9,14H,1-6H2,(H,26,32)(H,29,30)(H,33,34)(H4,23,25,27,28,31)/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50393640
PNG
(CHEMBL2158681)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
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n/an/a 2.5n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503238
PNG
(CHEMBL4465095)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22FN5O6S/c21-14-9(8-33-15(14)18(30)24-12(19(31)32)5-6-13(27)28)3-1-2-4-10-7-11-16(23-10)25-20(22)26-17(11)29/h7-8,12H,1-6H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t12-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 9...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503240
PNG
(CHEMBL4445651)
Show SMILES Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H20FN5O6S/c20-13-8(2-1-3-9-6-10-15(22-9)24-19(21)25-16(10)28)7-32-14(13)17(29)23-11(18(30)31)4-5-12(26)27/h6-7,11H,1-5H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t11-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 9...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
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 antiproliferative activity measured as reduction in cell growt...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503236
PNG
(CHEMBL4538151)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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n/an/a 3.80n/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 growt...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503236
PNG
(CHEMBL4538151)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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n/an/a 3.90n/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 antiproliferative activity measured as reduction in cell growth af...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor alpha


(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 4.10n/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 antiproliferative activity measured as reduction in cell growth...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503237
PNG
(CHEMBL4540298)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50503238
PNG
(CHEMBL4465095)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H22FN5O6S/c21-14-9(8-33-15(14)18(30)24-12(19(31)32)5-6-13(27)28)3-1-2-4-10-7-11-16(23-10)25-20(22)26-17(11)29/h7-8,12H,1-6H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50503236
PNG
(CHEMBL4538151)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H22FN5O6/c22-14-8-10(2-1-3-11-9-13-17(24-11)26-21(23)27-19(13)31)4-5-12(14)18(30)25-15(20(32)33)6-7-16(28)29/h4-5,8-9,15H,1-3,6-7H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t15-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 9...

J Med Chem 61: 4228-4248 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00408
BindingDB Entry DOI: 10.7270/Q2M048QF
More data for this
Ligand-Target Pair
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