BindingDB PrimarySearch

BDBM66082 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate::(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate::(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate::(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate::L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS]::MLS001401431::SMR000449324::cid_165528

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

InChI Key: InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

Data: 4 KI 64 IC50 3 Kd 3 EC50

PDB links: 79 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 74 hits for monomerid = 66082
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Dihydrofolate reductase (Mycobacterium tuberculosis)	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...				Eur J Med Chem 144: 262-276 (2018) Article DOI: 10.1016/j.ejmech.2017.12.017 BindingDB Entry DOI: 10.7270/Q2VT1VNW
National University of Singapore Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spect...				Eur J Med Chem 144: 262-276 (2018) Article DOI: 10.1016/j.ejmech.2017.12.017 BindingDB Entry DOI: 10.7270/Q2VT1VNW
National University of Singapore Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Hebei Medical University Curated by ChEMBL					Assay Description Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ...				Eur J Med Chem 139: 531-541 (2017) Article DOI: 10.1016/j.ejmech.2017.08.032 BindingDB Entry DOI: 10.7270/Q2WW7M6F
Hebei Medical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Perking University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH				Bioorg Med Chem 26: 2674-2685 (2018) Article DOI: 10.1016/j.bmc.2018.04.035 BindingDB Entry DOI: 10.7270/Q2KS6V64
Perking University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Proton-coupled folate transporter (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	121	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
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Folate transporter 1 (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	12	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
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Folate receptor alpha (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	216	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
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Folate receptor beta (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	106	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
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Folate receptor beta (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	211	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
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Folate receptor alpha (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	114	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
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	0.195	n/a	n/a	n/a	n/a	n/a
Harvard University Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase				J Med Chem 45: 2770-80 (2002) Article DOI: 10.1021/jm0105833 BindingDB Entry DOI: 10.7270/Q2MG7S8S
Harvard University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH				Eur J Med Chem 128: 88-97 (2017) Article DOI: 10.1016/j.ejmech.2017.01.033 BindingDB Entry DOI: 10.7270/Q2FN1960
Peking University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard Curated by ChEMBL					Assay Description Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and mea...				Bioorg Med Chem 27: 1421-1429 (2019) Article DOI: 10.1016/j.bmc.2019.02.053
Jamia Hamdard Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Mycobacterium tuberculosis)	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...				Bioorg Med Chem 27: 1421-1429 (2019) Article DOI: 10.1016/j.bmc.2019.02.053
Jamia Hamdard Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guru Nanak Dev University Curated by ChEMBL					Assay Description Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate add...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126631
Guru Nanak Dev University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Hebei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis				Eur J Med Chem 178: 329-340 (2019) Article DOI: 10.1016/j.ejmech.2019.06.013
Hebei Medical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase; T. gondii vs rat (Toxoplasma gondii)	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Vyera Pharmaceuticals, LLC Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...				J Med Chem 62: 1562-1576 (2019) Article DOI: 10.1021/acs.jmedchem.8b01754
Vyera Pharmaceuticals, LLC Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Vyera Pharmaceuticals, LLC Curated by ChEMBL					Assay Description Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and...				J Med Chem 62: 1562-1576 (2019) Article DOI: 10.1021/acs.jmedchem.8b01754
Vyera Pharmaceuticals, LLC Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of DHFR in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay				Bioorg Med Chem 28: (2020)
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of DHFR in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by Cell-...				Bioorg Med Chem 28: (2020)
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH				ACS Med Chem Lett 11: 1421-1428 (2020) Article DOI: 10.1021/acsmedchemlett.0c00105
Jinan University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Methionine synthase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	0	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins...				Eur J Med Chem 190: (2020)
Peking University Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS University Islamabad Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR measured by spectrophotometric method				Eur J Med Chem 210: (2021)
COMSATS University Islamabad Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS University Islamabad Curated by ChEMBL					Assay Description Inhibition of human DHFR				Eur J Med Chem 210: (2021)
COMSATS University Islamabad Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

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