BindingDB PrimarySearch

BDBM18753 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one::GA9

SMILES: Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1

InChI Key: InChIKey=GFGZCXHXQCQRFP-UHFFFAOYSA-N

Data: 5 KI

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 18753
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)	BDBM18753 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	800	-8.17	n/a	n/a	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005) Article DOI: 10.1107/S0907444905022638 BindingDB Entry DOI: 10.7270/Q2WS8RHG
University of California at San Francisco					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate Synthase (TS) (Escherichia coli)	BDBM18753 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	4.10E+3	-7.22	n/a	n/a	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005) Article DOI: 10.1107/S0907444905022638 BindingDB Entry DOI: 10.7270/Q2WS8RHG
University of California at San Francisco					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate Synthase (TS) (Cryptococcus neoformans)	BDBM18753 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	4.10E+3	-7.22	n/a	n/a	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005) Article DOI: 10.1107/S0907444905022638 BindingDB Entry DOI: 10.7270/Q2WS8RHG
University of California at San Francisco					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Pneumocystis carinii)	BDBM18753 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2.80E+4	-6.10	n/a	n/a	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005) Article DOI: 10.1107/S0907444905022638 BindingDB Entry DOI: 10.7270/Q2WS8RHG
University of California at San Francisco					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18753 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>2.45E+5	>-4.84	n/a	n/a	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005) Article DOI: 10.1107/S0907444905022638 BindingDB Entry DOI: 10.7270/Q2WS8RHG
University of California at San Francisco					More data for this Ligand-Target Pair