Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50040399   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	94	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50306576 ((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 |r| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50393640 (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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50393639 (CHEMBL2158682) Show SMILES Nc1nc2[nH]c(CCCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.54E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50306576 ((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 |r| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50393640 (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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.81E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50393639 (CHEMBL2158682) Show SMILES Nc1nc2[nH]c(CCCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	3.07E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50393640 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.79	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complet...				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50393639 (CHEMBL2158682) Show SMILES Nc1nc2[nH]c(CCCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.03	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complet...				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50306576 ((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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.46	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complet...				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50005518 ((S)-2-(4-(2-((R)-2-amino-4-oxo-1,4,5,6,7,8-hexahyd...) Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12?,15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.77	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complet...				J Med Chem 55: 1758-70 (2012) Article DOI: 10.1021/jm201688n BindingDB Entry DOI: 10.7270/Q26Q1ZB5
					More data for this Ligand-Target Pair