BDBM50457437 CHEBI:71223::Folotyn::PDX::PRALATREXATE::Pralatrexate

SMILES: [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O

InChI Key: InChIKey=OGSBUKJUDHAQEA-WMCAAGNKSA-N

Data: 4 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 4 hits for monomerid = 50457437   

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))	BDBM50457437 (CHEBI:71223 | Folotyn | PDX | PRALATREXATE | Prala...) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	57	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
Folate receptor alpha (Homo sapiens (Human))	BDBM50457437 (CHEBI:71223 | Folotyn | PDX | PRALATREXATE | Prala...) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE 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 alpha (Homo sapiens (Human))	BDBM50457437 (CHEBI:71223 | Folotyn | PDX | PRALATREXATE | Prala...) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	168	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 transporter 1 (Homo sapiens (Human))	BDBM50457437 (CHEBI:71223 | Folotyn | PDX | PRALATREXATE | Prala...) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.690	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