BindingDB PrimarySearch

BDBM50040861 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID::(S)-2-{5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-1-oxo-1,3-dihydro-isoindol-2-yl}-pentanedioic acid::CHEMBL169896::S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID::TCMDC-131928

SMILES: Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1

InChI Key: InChIKey=BRVFNEZMTRVUGW-QFIPXVFZSA-N

Data: 2 KI 5 IC50

PDB links: 6 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50040861
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Thymidylate synthase (Homo sapiens (Human))	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0900	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 TS by spectrophotometry				Bioorg Med Chem 19: 3585-94 (2011) Article DOI: 10.1016/j.bmc.2011.03.067 BindingDB Entry DOI: 10.7270/Q22V2GGP
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
Wellcome Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	710	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii DHFR by spectrophotometry				Bioorg Med Chem 19: 3585-94 (2011) Article DOI: 10.1016/j.bmc.2011.03.067 BindingDB Entry DOI: 10.7270/Q22V2GGP
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human DHFR by spectrophotometry				Bioorg Med Chem 19: 3585-94 (2011) Article DOI: 10.1016/j.bmc.2011.03.067 BindingDB Entry DOI: 10.7270/Q22V2GGP
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) (Escherichia coli)	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry				Bioorg Med Chem 19: 3585-94 (2011) Article DOI: 10.1016/j.bmc.2011.03.067 BindingDB Entry DOI: 10.7270/Q22V2GGP
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry				Bioorg Med Chem 19: 3585-94 (2011) Article DOI: 10.1016/j.bmc.2011.03.067 BindingDB Entry DOI: 10.7270/Q22V2GGP
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry				Bioorg Med Chem 19: 3585-94 (2011) Article DOI: 10.1016/j.bmc.2011.03.067 BindingDB Entry DOI: 10.7270/Q22V2GGP
Duquesne University Curated by ChEMBL					More data for this Ligand-Target Pair