BDBM50432306 CHEMBL2347862

SMILES: Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1

InChI Key: InChIKey=SFWLGYOMOJOLFV-UHFFFAOYSA-N

Data: 5 IC50  1 Kd

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50432306   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50432306 (CHEMBL2347862) Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1 Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...				J Med Chem 57: 5764-76 (2014) Article DOI: 10.1021/jm500629e BindingDB Entry DOI: 10.7270/Q2GH9KJR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50432306 (CHEMBL2347862) Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1 Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of FPPS (unknown origin)				J Med Chem 57: 5764-76 (2014) Article DOI: 10.1021/jm500629e BindingDB Entry DOI: 10.7270/Q2GH9KJR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50432306 (CHEMBL2347862) Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1 Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged FPPS transfected in Escherichia coli BL21 (DE3) cells using GPP and [3H]-IPP as substrate incu...				Bioorg Med Chem 21: 2229-40 (2013) Article DOI: 10.1016/j.bmc.2013.02.006 BindingDB Entry DOI: 10.7270/Q2GM88PG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50432306 (CHEMBL2347862) Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1 Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...				J Med Chem 56: 7939-50 (2013) Article DOI: 10.1021/jm400946f BindingDB Entry DOI: 10.7270/Q20V8F6B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50432306 (CHEMBL2347862) Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1 Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...				J Med Chem 56: 7939-50 (2013) Article DOI: 10.1021/jm400946f BindingDB Entry DOI: 10.7270/Q20V8F6B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50432306 (CHEMBL2347862) Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1 Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to human FPPS by isothermal titration colorimetry in absence of Mg2+ ions				J Med Chem 57: 5764-76 (2014) Article DOI: 10.1021/jm500629e BindingDB Entry DOI: 10.7270/Q2GH9KJR
					More data for this Ligand-Target Pair				3D Structure (crystal)