Compounds in cluster

12 similar compounds to monomer 25279

Wt: 282.1 BDBM12579	Wt: 434.3 BDBM25266	Wt: 296.1 BDBM50138717	Wt: 388.2 BDBM50173783	Wt: 358.2 BDBM50173788
Wt: 358.2 BDBM50173754	Wt: 394.2 BDBM50173756	Wt: 392.6 BDBM50173759	Wt: 376.2 BDBM50173766	Wt: 434.3 BDBM153349
Wt: 434.3 BDBM153354	Wt: 434.3 BDBM153362

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 12579,25266,50138717,50173783,50173788,50173754,50173756,50173759,50173766,153349,153354,153362
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))	BDBM25266 (BPH-628 \| bisphosphonate, 21 \| {1-hydroxy-2-[3-(4-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	20	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))	BDBM25266 (BPH-628 \| bisphosphonate, 21 \| {1-hydroxy-2-[3-(4-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	30	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
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	303	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins				J Med Chem 51: 2187-95 (2008) Article DOI: 10.1021/jm7015733 BindingDB Entry DOI: 10.7270/Q2W95B18
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	368	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human recombinant FPPS expressed in Escherichia coli BL21				J Med Chem 51: 2187-95 (2008) Article DOI: 10.1021/jm7015733 BindingDB Entry DOI: 10.7270/Q2W95B18
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand				J Med Chem 46: 5171-83 (2003) Article DOI: 10.1021/jm0302344 BindingDB Entry DOI: 10.7270/Q24M93Z8
					More data for this Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).				J Med Chem 45: 2185-96 (2002) Article DOI: 10.1021/jm010412y BindingDB Entry DOI: 10.7270/Q2KH0MN1
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibitory activity against farnesyl Pyrophosphate Synthase was determined				J Med Chem 46: 5171-83 (2003) Article DOI: 10.1021/jm0302344 BindingDB Entry DOI: 10.7270/Q24M93Z8
					More data for this Ligand-Target Pair
Inositol-1(or 4)-monophosphatase 1 (Bos taurus)	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required for 50% inhibition of Inositol monophosphatase				Bioorg Med Chem Lett 2: 627-630 (1992) Article DOI: 10.1016/S0960-894X(01)81212-9 BindingDB Entry DOI: 10.7270/Q2QF8SSG
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50173754 ((2-Biphenyl-3-yl-1-hydroxy-1-phosphono-ethyl)-phos...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.57E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50173756 (2-(3',4'-difluorobiphenyl-3-yl)-1-hydroxyethane-1,...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50173759 (2-(4'-chlorobiphenyl-3-yl)-1-hydroxyethane-1,1-diy...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.67E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50173766 (2-(4'-fluorobiphenyl-3-yl)-1-hydroxyethane-1,1-diy...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50138717 ((1-Hydroxy-1-phosphono-2-m-tolyl-ethyl)-phosphonic...) Show SMILES Cc1cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c1 Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50173783 (1-hydroxy-2-(4'-methoxybiphenyl-3-yl)ethane-1,1-di...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Vacuolar-type proton translocating pyrophosphatase 1 (Trypanosoma brucei)	BDBM50173788 ((2-Biphenyl-4-yl-1-hydroxy-1-phosphono-ethyl)-phos...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.12E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli				J Med Chem 48: 6128-39 (2005) Article DOI: 10.1021/jm058220g BindingDB Entry DOI: 10.7270/Q2F47PX2
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins				J Med Chem 51: 2187-95 (2008) Article DOI: 10.1021/jm7015733 BindingDB Entry DOI: 10.7270/Q2W95B18
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human recombinant FPPS expressed in Escherichia coli BL21				J Med Chem 51: 2187-95 (2008) Article DOI: 10.1021/jm7015733 BindingDB Entry DOI: 10.7270/Q2W95B18
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...) Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)				J Med Chem 46: 5171-83 (2003) Article DOI: 10.1021/jm0302344 BindingDB Entry DOI: 10.7270/Q24M93Z8
					More data for this Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM25266 (BPH-628 \| bisphosphonate, 21 \| {1-hydroxy-2-[3-(4-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	720	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)	BDBM153362 (BPH-625) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.91E+5	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
cis-Decaprenyl diphosphate synthase (cis-DPPS) (Mycobacterium tuberculosis H37Rv)	BDBM153354 (BPH-626) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+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
cis-Decaprenyl diphosphate synthase (cis-DPPS) (Mycobacterium tuberculosis H37Rv)	BDBM25266 (BPH-628 \| bisphosphonate, 21 \| {1-hydroxy-2-[3-(4-...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.10E+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) (Saccharomyces cerevisiae (Yeast))	BDBM25266 (BPH-628 \| bisphosphonate, 21 \| {1-hydroxy-2-[3-(4-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	70	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
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM25266 (BPH-628 \| bisphosphonate, 21 \| {1-hydroxy-2-[3-(4-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	7.0	37
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
cis-Decaprenyl diphosphate synthase (cis-DPPS) (Mycobacterium tuberculosis H37Rv)	BDBM153349 (BPH-624) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+3	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

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 12579,25266,50138717,50173783,50173788,50173754,50173756,50173759,50173766,153349,153354,153362
Cell (A)	Syringe (B)	Cell Links	Syringe Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Farnesyl Diphosphate Synthase (FPPS) (Trypanosoma brucei)	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...)	GoogleScholar PDB	PC cid PC sid	-7.45	2.53	-9.96	5.50	7.40	26.9
University of Illinois at Urbana-Champaign		GoogleScholar PDB	PC cid PC sid	J Am Chem Soc 128: 3524-5 (2006)
Farnesyl Diphosphate Synthase (FPPS) (Trypanosoma brucei)	BDBM12579 ((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...)	GoogleScholar PDB	PC cid PC sid	-7.47	2.77	-10.2	5.51	8.5	26.9
University of Illinois at Urbana-Champaign		GoogleScholar PDB	PC cid PC sid	J Am Chem Soc 128: 3524-5 (2006)