BindingDB PrimarySearch

BDBM50161779 (S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino)-3-[4-(5-dimethylamino-naphthalene-1-sulfonyloxy)-phenyl]-propionic acid::CHEMBL176072::Dansyl derivative, DDT, 1L::Dansyl derivatives 18A, (R) isomer::Dansyltyrosine deriviative 21B::N,O-DIDANSYL-L-TYROSINE::N,O-diansyl-L-tyrosine

SMILES: CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O

InChI Key: InChIKey=LUBOPDUYHWABFG-NDEPHWFRSA-N

Data: 5 KI 5 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50161779
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 (TS) (Lactobacillus casei)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia via Campi 183					Assay Description All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...				Chembiochem 9: 779-90 (2008) Article DOI: 10.1002/cbic.200700524 BindingDB Entry DOI: 10.7270/Q2PG1Q89
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Escherichia coli				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate Synthase (TS) (Escherichia coli)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia via Campi 183					Assay Description All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...				Chembiochem 9: 779-90 (2008) Article DOI: 10.1002/cbic.200700524 BindingDB Entry DOI: 10.7270/Q2PG1Q89
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against human thymidylate synthase				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Escherichia coli)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco					Assay Description Affinity assay of specificities of thymidylate synthase (TS)inhibitors				Chem Biol 8: 981-95 (2001) Article DOI: 10.1016/S1074-5521(01)00067-9 BindingDB Entry DOI: 10.7270/Q24M92XD
University of California San Francisco					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.19E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco					Assay Description Affinity assay of specificities of thymidylate synthase (TS)inhibitors				Chem Biol 8: 981-95 (2001) Article DOI: 10.1016/S1074-5521(01)00067-9 BindingDB Entry DOI: 10.7270/Q24M92XD
University of California San Francisco					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	7.4	20
Northwestern University					Assay Description The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...				Chem Biol 6: 319-31 (1999) Article DOI: 10.1016/S1074-5521(99)80077-5 BindingDB Entry DOI: 10.7270/Q2S180VB
Northwestern University					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+4	n/a	n/a	n/a	n/a	7.4	20
Northwestern University					Assay Description The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...				Chem Biol 6: 319-31 (1999) Article DOI: 10.1016/S1074-5521(99)80077-5 BindingDB Entry DOI: 10.7270/Q2S180VB
Northwestern University					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50161779 ((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco					Assay Description Affinity assay of specificities of thymidylate synthase (TS)inhibitors				Chem Biol 8: 981-95 (2001) Article DOI: 10.1016/S1074-5521(01)00067-9 BindingDB Entry DOI: 10.7270/Q24M92XD
University of California San Francisco					More data for this Ligand-Target Pair