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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with Target = 'Folate receptor alpha'   
Target
(Institution)
LigandTarget
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
Folate receptor alpha


(Homo sapiens)
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
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
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50306576
PNG
((S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(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 1.80n/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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027659
PNG
(CHEMBL3335604)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1/C18H19N5O6S/c19-18-22-14-10(15(26)23-18)6-8(20-14)2-1-3-9-4-5-12(30-9)16(27)21-11(17(28)29)7-13(24)25/h4-6,11H,1-3,7H2,(H,21,27)(H,24,25)(H,28,29)(H4,19,20,22,23,26)/t11-/s2
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n/an/a 6.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027654
PNG
(CHEMBL3335605)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-4-11-7-8-14(32-11)18(29)23-13(19(30)31)5-2-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/s2
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n/an/a 9.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/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-/s2
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n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027658
PNG
(CHEMBL3335606)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)NCCCC(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O4S/c19-18-22-15-12(16(26)23-18)9-10(21-15)3-1-4-11-6-7-13(28-11)17(27)20-8-2-5-14(24)25/h6-7,9H,1-5,8H2,(H,20,27)(H,24,25)(H4,19,21,22,23,26)
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n/an/a 27n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED)
Show SMILES Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[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 FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED)
Show SMILES Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[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
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50072404
PNG
(CHEMBL3409336)
Show SMILES Nc1nc2[nH]cc(CCCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C21H25N5O6S/c22-21-25-17-16(19(30)26-21)11(10-23-17)4-2-1-3-5-12-6-8-14(33-12)18(29)24-13(20(31)32)7-9-15(27)28/h6,8,10,13H,1-5,7,9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t13-/s2
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n/an/a 46n/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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50072403
PNG
(CHEMBL3409335)
Show SMILES Nc1nc2[nH]cc(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C20H23N5O6S/c21-20-24-16-15(18(29)25-20)10(9-22-16)3-1-2-4-11-5-7-13(32-11)17(28)23-12(19(30)31)6-8-14(26)27/h5,7,9,12H,1-4,6,8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t12-/s2
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n/an/a 49n/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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027657
PNG
(CHEMBL3335607)
Show SMILES CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(nc(N)[nH]c3=O)[nH]2)s1)C(O)=O
Show InChI InChI=1/C19H23N5O4S/c1-2-4-13(18(27)28)22-17(26)14-8-7-11(29-14)6-3-5-10-9-12-15(21-10)23-19(20)24-16(12)25/h7-9,13H,2-6H2,1H3,(H,22,26)(H,27,28)(H4,20,21,23,24,25)/t13-/s2
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n/an/a 56n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50072401
PNG
(CHEMBL3409334)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C19H21N5O6S/c20-19-23-15-14(17(28)24-19)9(8-21-15)2-1-3-10-4-6-12(31-10)16(27)22-11(18(29)30)5-7-13(25)26/h4,6,8,11H,1-3,5,7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/s2
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n/an/a 109n/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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50126175
PNG
(CHEMBL3628347)
Show SMILES Nc1nc(N)c2c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50126173
PNG
(CHEMBL3628345)
Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED)
Show SMILES Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[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 388n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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 461n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50072399
PNG
(CHEMBL3407519)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C18H19N5O6S/c19-18-22-14-13(16(27)23-18)8(7-20-14)1-2-9-3-5-11(30-9)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,7,10H,1-2,4,6H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t10-/s2
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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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027660
PNG
(CHEMBL3335603)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C14H14N4O3S/c15-14-17-11-9(12(19)18-14)6-7(16-11)2-1-3-8-4-5-10(22-8)13(20)21/h4-6H,1-3H2,(H,20,21)(H4,15,16,17,18,19)
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n/an/a 661n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027654
PNG
(CHEMBL3335605)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-4-11-7-8-14(32-11)18(29)23-13(19(30)31)5-2-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/s2
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027658
PNG
(CHEMBL3335606)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)NCCCC(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O4S/c19-18-22-15-12(16(26)23-18)9-10(21-15)3-1-4-11-6-7-13(28-11)17(27)20-8-2-5-14(24)25/h6-7,9H,1-5,8H2,(H,20,27)(H,24,25)(H4,19,21,22,23,26)
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027657
PNG
(CHEMBL3335607)
Show SMILES CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(nc(N)[nH]c3=O)[nH]2)s1)C(O)=O
Show InChI InChI=1/C19H23N5O4S/c1-2-4-13(18(27)28)22-17(26)14-8-7-11(29-14)6-3-5-10-9-12-15(21-10)23-19(20)24-16(12)25/h7-9,13H,2-6H2,1H3,(H,22,26)(H,27,28)(H4,20,21,23,24,25)/t13-/s2
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50072398
PNG
(CHEMBL2426245)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C17H17N5O6S/c18-17-21-13-12(15(26)22-17)7(6-19-13)5-8-1-3-10(29-8)14(25)20-9(16(27)28)2-4-11(23)24/h1,3,6,9H,2,4-5H2,(H,20,25)(H,23,24)(H,27,28)(H4,18,19,21,22,26)/t9-/s2
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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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/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-/s2
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
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
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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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027660
PNG
(CHEMBL3335603)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C14H14N4O3S/c15-14-17-11-9(12(19)18-14)6-7(16-11)2-1-3-8-4-5-10(22-8)13(20)21/h4-6H,1-3H2,(H,20,21)(H4,15,16,17,18,19)
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50027659
PNG
(CHEMBL3335604)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1/C18H19N5O6S/c19-18-22-14-10(15(26)23-18)6-8(20-14)2-1-3-9-4-5-12(30-9)16(27)21-11(17(28)29)7-13(24)25/h4-6,11H,1-3,7H2,(H,21,27)(H,24,25)(H,28,29)(H4,19,20,22,23,26)/t11-/s2
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50126175
PNG
(CHEMBL3628347)
Show SMILES Nc1nc(N)c2c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50126173
PNG
(CHEMBL3628345)
Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50072406
PNG
(CHEMBL3409337)
Show SMILES Nc1nc2[nH]cc(CCCCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C22H27N5O6S/c23-22-26-18-17(20(31)27-22)12(11-24-18)5-3-1-2-4-6-13-7-9-15(34-13)19(30)25-14(21(32)33)8-10-16(28)29/h7,9,11,14H,1-6,8,10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t14-/s2
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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


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059338
PNG
((S)-2-{[6-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin...)
Show SMILES Nc1nc(N)c(SCC2CCc3cc(sc3C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H23N5O6S2/c20-15-14(17(28)24-19(21)23-15)31-7-8-1-2-9-6-12(32-11(9)5-8)16(27)22-10(18(29)30)3-4-13(25)26/h6,8,10H,1-5,7H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t8?,10-/m0/s1
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n/an/an/a 0.570n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059334
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Nc1nc(N)c(SCCCc2ccc(s2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C17H21N5O6S2/c18-13-12(15(26)22-17(19)21-13)29-7-1-2-8-3-5-10(30-8)14(25)20-9(16(27)28)4-6-11(23)24/h3,5,9H,1-2,4,6-7H2,(H,20,25)(H,23,24)(H,27,28)(H5,18,19,21,22,26)/t9-/m0/s1
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n/an/an/a 0.153n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059343
PNG
((S)-2-({5-[2-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Nc1nc(N)c(SCCc2ccc(s2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C16H19N5O6S2/c17-12-11(14(25)21-16(18)20-12)28-6-5-7-1-3-9(29-7)13(24)19-8(15(26)27)2-4-10(22)23/h1,3,8H,2,4-6H2,(H,19,24)(H,22,23)(H,26,27)(H5,17,18,20,21,25)/t8-/m0/s1
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n/an/an/a 83n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059342
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H23N5O6S2/c1-8-7-9(3-2-6-30-13-14(19)22-18(20)23-16(13)27)31-12(8)15(26)21-10(17(28)29)4-5-11(24)25/h7,10H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t10-/m0/s1
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n/an/an/a 0.380n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059339
PNG
(2-{4-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrim...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-15(18(29)25-20)32-12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13H,3,6-9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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n/an/an/a 0.00200n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059330
PNG
((S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Cc1cc(sc1CCC1CNc2nc(N)[nH]c(=O)c2S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N5O6S2/c1-8-6-12(16(27)22-10(18(29)30)3-5-13(25)26)32-11(8)4-2-9-7-21-15-14(31-9)17(28)24-19(20)23-15/h6,9-10H,2-5,7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,10-/m0/s1
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n/an/an/a 0.690n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059333
PNG
((R)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Nc1nc2NCC(CCc3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m1/s1
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n/an/an/a 0.000500n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059331
PNG
((R)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Cc1cc(sc1CCC1CNc2nc(N)[nH]c(=O)c2S1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N5O6S2/c1-8-6-12(16(27)22-10(18(29)30)3-5-13(25)26)32-11(8)4-2-9-7-21-15-14(31-9)17(28)24-19(20)23-15/h6,9-10H,2-5,7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,10-/m1/s1
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n/an/an/a 0.950n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059341
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Cc1cc(sc1CCCSc1c(N)nc(N)[nH]c1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H23N5O6S2/c1-8-7-11(15(26)21-9(17(28)29)4-5-12(24)25)31-10(8)3-2-6-30-13-14(19)22-18(20)23-16(13)27/h7,9H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t9-/m0/s1
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n/an/an/a 136n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens)
BDBM50059335
PNG
((S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Nc1nc2NCC(CCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m0/s1
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n/an/an/a 0.00320n/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)


Citation and Details
More data for this
Ligand-Target Pair