BDBM50457435 CHEMBL4214638

SMILES: Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=FSOJIOKMUXQEMI-HNNXBMFYSA-N

Data: 2 KI  15 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 17 hits for monomerid = 50457435   

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))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	240	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 human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	332	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 2 mins by Dixon plot analysis				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Folate transporter 1 (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 antiproliferative activity measured as reduction in cell viabili...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/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	687	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	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 Inhibition of GARFTase in human KB cells assessed as decrease in [14C]formyl GAR accumulation preincubated for 30 mins followed by [14C]glycine addit...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Folate transporter 1 (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 antiproliferative activity measured as reduction in cell growth ...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	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 decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	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 antiproliferative activity measured as reduction in cell growt...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Folate transporter 1 (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	634	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after ...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/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	1.30	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 antiproliferative activity measured as reduction in cell growth...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell growth af...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 9...				J Med Chem 61: 4228-4248 (2018) Article DOI: 10.1021/acs.jmedchem.8b00408
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	471	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50457435 (CHEMBL4214638) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	58	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 antiproliferative activity measured as reduction in cell viabi...				J Med Chem 61: 2027-2040 (2018) Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1
					More data for this Ligand-Target Pair