BDBM50534426 CHEMBL4553188

SMILES: Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=FTSMBZFBGMYYIT-AWEZNQCLSA-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 = 50534426   

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))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	122	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))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	800	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
Folate transporter 1 (Homo sapiens (Human))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	783	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 alpha (Homo sapiens (Human))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/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	1.10	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
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	109	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 beta (Homo sapiens (Human))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.450	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
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50534426 (CHEMBL4553188) Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H21F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H4,26,27,29,30,35)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	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