BDBM50306576 (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)-butyl]-thiophene-2-carbonyl}-amino)-pentanedioicAcid::AGF71::CHEMBL590740

SMILES: Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=ADFLVKAWSSGDBU-ZDUSSCGKSA-N

Data: 4 KI  8 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50306576   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	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 UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot				J Med Chem 53: 1306-18 (2010) Article DOI: 10.1021/jm9015729 BindingDB Entry DOI: 10.7270/Q23N24B0
					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 UniProtKB/TrEMBL 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))	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 UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot				J Med Chem 53: 1306-18 (2010) Article DOI: 10.1021/jm9015729 BindingDB Entry DOI: 10.7270/Q23N24B0
					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 UniProtKB/TrEMBL 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
Glycinamide ribonucleotide formyltransferase (GARFTase) (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	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as incorporation of [U-14C]-glycine into [14C]-formyl glycinamide ribon...				J Med Chem 58: 1479-93 (2015) Article DOI: 10.1021/jm501787c BindingDB Entry DOI: 10.7270/Q26W9CSQ
					More data for this Ligand-Target Pair
GAR transformylase (Mus musculus)	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 MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of mouse recombinant GARFtase assessed as FGAR formation by spectrophotometry				J Med Chem 53: 1306-18 (2010) Article DOI: 10.1021/jm9015729 BindingDB Entry DOI: 10.7270/Q23N24B0
					More data for this Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase) (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	630	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFtase in human KB cells assessed as [14C]glycine incorporation in to [14C]FGAR in folate free RPMI medium with 2 nM LCV by in-situas...				J Med Chem 53: 1306-18 (2010) Article DOI: 10.1021/jm9015729 BindingDB Entry DOI: 10.7270/Q23N24B0
					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 UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay				J Med Chem 58: 1479-93 (2015) Article DOI: 10.1021/jm501787c BindingDB Entry DOI: 10.7270/Q26W9CSQ
					More data for this Ligand-Target Pair
Folate transporter 1 (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	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay				J Med Chem 58: 1479-93 (2015) Article DOI: 10.1021/jm501787c BindingDB Entry DOI: 10.7270/Q26W9CSQ
					More data for this Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase) (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	22	n/a	n/a	n/a	n/a	7.5	n/a
Duquesne University					Assay Description GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...				Biochemistry 55: 4574-82 (2016) Article DOI: 10.1021/acs.biochem.6b00412 BindingDB Entry DOI: 10.7270/Q270806H
					More data for this Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase) (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
Folate receptor alpha (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 KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/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: 1479-93 (2015) Article DOI: 10.1021/jm501787c BindingDB Entry DOI: 10.7270/Q26W9CSQ
					More data for this Ligand-Target Pair