BindingDB PrimarySearch

BDBM18763 1,8-naphthalein derivative, 10::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::A15::A156::Alpha 156::CHEMBL67116

SMILES: Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1

InChI Key: InChIKey=HCQHFJBXXMFZHF-UHFFFAOYSA-N

Data: 13 KI

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 18763
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) (Escherichia coli)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	600	-8.34	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
Università di Modena e Reggio Emilia					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Escherichia coli)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	600	-8.34	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
Thymidylate Synthase (TS) (Escherichia coli)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	700	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) (Escherichia coli)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	700	-8.25	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
Università di Modena e Reggio Emilia					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay				J Med Chem 54: 5454-67 (2011) Article DOI: 10.1021/jm2005018 BindingDB Entry DOI: 10.7270/Q2VH5P6D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB 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 (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				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) (Pneumocystis carinii)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.30E+4	-6.55	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
Università di Modena e Reggio Emilia					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3.00E+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))	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3.00E+4	-6.06	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
Università di Modena e Reggio Emilia					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay				J Med Chem 54: 5454-67 (2011) Article DOI: 10.1021/jm2005018 BindingDB Entry DOI: 10.7270/Q2VH5P6D
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Cryptococcus neoformans)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3.50E+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 (TS) (Leishmania major)	BDBM18763 (1,8-naphthalein derivative, 10 \| 4,4-bis(3-chloro-...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.08E+6	>-3.98	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
Università di Modena e Reggio Emilia					More data for this Ligand-Target Pair