BDBM50534429 CHEMBL4444011

SMILES: CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=UPENPAQNDNZZTP-INIZCTEOSA-N

Data: 2 KI  5 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 7 hits for monomerid = 50534429   

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
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell viability a...				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell vi...				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.60	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/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair
Folate transporter 1 (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	808	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability aft...				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50534429 (CHEMBL4444011) Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H24N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viabi...				J Med Chem 59: 7856-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00594
					More data for this Ligand-Target Pair