BDBM50126173 CHEMBL3628345

SMILES: Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1

InChI Key: InChIKey=TUFOXZXSKHTTLC-NSHDSACASA-N

Data: 1 KI  7 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 8 hits for monomerid = 50126173   

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
Glycinamide ribonucleotide formyltransferase (GARFTase) (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.50E+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 human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	154	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 cell growth inhibition after 96 hrs by CellTiter-Blue assay				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay in ...				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay in pre...				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 cell growth inhibition after 96 hrs by CellTiter-Blue assay				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase) (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 GARFTase in human KB cells expressing FRalpha/PCFT/RFC assessed as incorporation of [14C(U)]-glycine into [14C]-formyl GAR preincubated...				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Folate transporter 1 (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	54	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 cell growth inhibition after 96 hrs by CellTiter-Blue assay				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM50126173 (CHEMBL3628345) Show SMILES Nc1nc(N)c2c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C19H21N5O6S/c20-15-14-10(7-30-17(14)24-19(21)23-15)3-1-2-9-6-12(31-8-9)16(27)22-11(18(28)29)4-5-13(25)26/h6-8,11H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	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 cell growth inhibition after 96 hrs by CellTiter-Blue assay				J Med Chem 58: 6938-59 (2015) BindingDB Entry DOI: 10.7270/Q2QJ7K3P
					More data for this Ligand-Target Pair