BindingDB PrimarySearch

BDBM18764 1,8-naphthalein derivative, 11::8-chloro-4,4-bis(3-chloro-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one::CHEMBL294280

SMILES: Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Cl)c1

InChI Key: InChIKey=MHEAOWBYSPTNSU-UHFFFAOYSA-N

Data: 5 KI

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 18764
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)	BDBM18764 (1,8-naphthalein derivative, 11 \| 8-chloro-4,4-bis(...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	-8.25	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
UNIMORE					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate Synthase (TS) (Escherichia coli)	BDBM18764 (1,8-naphthalein derivative, 11 \| 8-chloro-4,4-bis(...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
Università di Modena e Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Cryptococcus neoformans)	BDBM18764 (1,8-naphthalein derivative, 11 \| 8-chloro-4,4-bis(...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
UNIMORE					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Escherichia coli)	BDBM18764 (1,8-naphthalein derivative, 11 \| 8-chloro-4,4-bis(...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
UNIMORE					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18764 (1,8-naphthalein derivative, 11 \| 8-chloro-4,4-bis(...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
UNIMORE					More data for this Ligand-Target Pair