BDBM50457431 CHEMBL4218109

SMILES: Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=GNWFLMUDKOYTGP-HNNXBMFYSA-N

Data: 6 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 6 hits for monomerid = 50457431   

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
Folate transporter 1 (Homo sapiens (Human))	BDBM50457431 (CHEMBL4218109) Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/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 beta (Homo sapiens (Human))	BDBM50457431 (CHEMBL4218109) Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	839	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
Folate receptor alpha (Homo sapiens (Human))	BDBM50457431 (CHEMBL4218109) Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/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	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Binding affinity to human 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 beta (Homo sapiens (Human))	BDBM50457431 (CHEMBL4218109) Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD 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 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
Folate receptor alpha (Homo sapiens (Human))	BDBM50457431 (CHEMBL4218109) Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/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	449	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
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50457431 (CHEMBL4218109) Show SMILES Nc1nc2[nH]c(CCC#Cc3ccc(cn3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H20N6O6/c22-21-26-17-14(19(31)27-21)9-13(24-17)4-2-1-3-12-6-5-11(10-23-12)18(30)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,2,4,7-8H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/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	>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 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