BDBM12578 2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosphonic acid::Bisphosphonate 3::CGP-42446::CHEMBL924::JMC515594 Compound 55::Reclast::ZOL::Zoledronate::Zometa::[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid::zoledronic acid

SMILES: OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O

InChI Key: InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N

Data: 7 KI  64 IC50  5 EC50  2 ITC

PDB links: 16 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 75 hits for monomerid = 12578   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Bari "A. Moro" Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mi...				Eur J Med Chem 158: 184-200 (2018) Article DOI: 10.1016/j.ejmech.2018.08.044 BindingDB Entry DOI: 10.7270/Q2MS3WFV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Escherichia coli K-12)	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+3	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 Escherichia coli FPPS				J Med Chem 49: 7331-41 (2006) Article DOI: 10.1021/jm060492b BindingDB Entry DOI: 10.7270/Q24J0HW7
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vd...				ACS Med Chem Lett 10: 1284-1289 (2019) Article DOI: 10.1021/acsmedchemlett.9b00153
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 240 mins followed by HMBPP-treated Vgamma9V...				ACS Med Chem Lett 10: 1284-1289 (2019) Article DOI: 10.1021/acsmedchemlett.9b00153
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.90E+4	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 60 mins followed by HMBPP-treated Vgamma9Vd...				ACS Med Chem Lett 10: 1284-1289 (2019) Article DOI: 10.1021/acsmedchemlett.9b00153
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Inhibition of FDPS (unknown origin)				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126757
					More data for this Ligand-Target Pair				3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human GGPPS				J Med Chem 62: 2564-2581 (2019) Article DOI: 10.1021/acs.jmedchem.8b01878
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human FPPS using IPP and GPP				J Med Chem 62: 2564-2581 (2019) Article DOI: 10.1021/acs.jmedchem.8b01878
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of N-terminal His-tagged human FPPS (1 to 353 residues) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition...				J Med Chem 62: 9691-9702 (2019) Article DOI: 10.1021/acs.jmedchem.9b01104
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and I...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	173	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Competitive inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using IPP as su...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Competitive inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP as su...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Competitive inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using DMAPP and...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [14C] IPP as ...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and I...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Competitive inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP as su...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	173	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Competitive inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using IPP as su...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [14C] IPP as ...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Competitive inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using DMAPP and...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair				3D Structure (crystal)
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	3.06E+3	n/a	n/a	n/a	n/a
Cardiff University Curated by ChEMBL					Assay Description Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as increase in CD69/CD25 level incubated for overnight by flow cyto...				J Med Chem 63: 11258-11270 (2020)
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 12578

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Farnesyl Diphosphate Synthase (FPPS) (Trypanosoma brucei)	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)	GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB		-9.91	-11.6	1.65	7.31	7.40	26.9
University of Illinois at Urbana-Champaign					J Am Chem Soc 128: 3524-5 (2006)
Farnesyl Diphosphate Synthase (FPPS) (Trypanosoma brucei)	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)	GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB		-9.04	-4.31	-4.75	6.66	8.5	26.9
University of Illinois at Urbana-Champaign					J Am Chem Soc 128: 3524-5 (2006)