BindingDB PrimarySearch

BDBM25288 BPH-629::[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid::bisphosphonate, 8

SMILES: OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O

InChI Key: InChIKey=BYVXAUZOTGITQZ-UHFFFAOYSA-N

Data: 2 KI 5 IC50

PDB links: 5 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 25288
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
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Biological Chemistry Curated by ChEMBL					Assay Description Binding affinity to human GGPPS				Proc Natl Acad Sci USA 104: 10022-7 (2007) Article DOI: 10.1073/pnas.0702254104 BindingDB Entry DOI: 10.7270/Q2MW2J2F
Institute of Biological Chemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS) (Saccharomyces cerevisiae (Yeast))	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Biological Chemistry Curated by ChEMBL					Assay Description Binding affinity to Saccharomyces cerevisiae GGPPS				Proc Natl Acad Sci USA 104: 10022-7 (2007) Article DOI: 10.1073/pnas.0702254104 BindingDB Entry DOI: 10.7270/Q2MW2J2F
Institute of Biological Chemistry Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Tuberculosinyl adenosine synthase (Rv3378c) (Mycobacterium tuberculosis H37Rv)	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description For inhibition assay of Rv3378c, using tuberculosinyl diphosphate and adenosine as substrates, a mixture of 100 �M TPP, 100 �M adenosine,75 �g/mL Rv3...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
University of California San Diego					More data for this Ligand-Target Pair				3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Biological Chemistry Curated by ChEMBL					Assay Description Inhibition of human GGPPS				Proc Natl Acad Sci USA 104: 10022-7 (2007) Article DOI: 10.1073/pnas.0702254104 BindingDB Entry DOI: 10.7270/Q2MW2J2F
Institute of Biological Chemistry Curated by ChEMBL					More data for this Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS) (Mycobacterium tuberculosis H37Rv)	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
University of California San Diego					More data for this Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University					Assay Description The inhibitory activity of each test compound was evaluated by monitoring the formation of [14C]GGPP from FPP, using [14C]IPP as the substrate. To co...				J Med Chem 51: 5594-607 (2008) Article DOI: 10.1021/jm800325y BindingDB Entry DOI: 10.7270/Q2028PVT
National Taiwan University					More data for this Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS) (Saccharomyces cerevisiae (Yeast))	BDBM25288 (BPH-629 \| [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Biological Chemistry Curated by ChEMBL					Assay Description Inhibition of Saccharomyces cerevisiae GGPPS				Proc Natl Acad Sci USA 104: 10022-7 (2007) Article DOI: 10.1073/pnas.0702254104 BindingDB Entry DOI: 10.7270/Q2MW2J2F
Institute of Biological Chemistry Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)