Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50045857   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM12576 (Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...) Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	0.360	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 human FPPS using pre-incubation of compound with enzyme				ACS Med Chem Lett 6: 349-54 (2015) Article DOI: 10.1021/ml500528x BindingDB Entry DOI: 10.7270/Q2251KW1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50098382 ((1-Hydroxy-1-phosphono-3-pyridin-3-yl-propyl)-phos...) Show SMILES OC(CCc1cccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	78	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 human FPPS using pre-incubation of compound with enzyme				ACS Med Chem Lett 6: 349-54 (2015) Article DOI: 10.1021/ml500528x BindingDB Entry DOI: 10.7270/Q2251KW1
					More data for this Ligand-Target Pair
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM12576 (Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...) Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	82	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 human FPPS in absence of pre-incubation of compound with enzyme				ACS Med Chem Lett 6: 349-54 (2015) Article DOI: 10.1021/ml500528x BindingDB Entry DOI: 10.7270/Q2251KW1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate 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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	200	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 human FPPS pre-incubated for 30 mins using GPP and IPP by continuous spectrophotometric assay				ACS Med Chem Lett 6: 349-54 (2015) Article DOI: 10.1021/ml500528x BindingDB Entry DOI: 10.7270/Q2251KW1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50098382 ((1-Hydroxy-1-phosphono-3-pyridin-3-yl-propyl)-phos...) Show SMILES OC(CCc1cccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	363	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 human FPPS in absence of pre-incubation of compound with enzyme				ACS Med Chem Lett 6: 349-54 (2015) Article DOI: 10.1021/ml500528x BindingDB Entry DOI: 10.7270/Q2251KW1
					More data for this Ligand-Target Pair
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM97430 (50460, 14 | BPH-1358) Show SMILES O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1 |t:10,40| Show InChI InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80E+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 human FPPS pre-incubated for 30 mins using GPP and IPP by continuous spectrophotometric assay				ACS Med Chem Lett 6: 349-54 (2015) Article DOI: 10.1021/ml500528x BindingDB Entry DOI: 10.7270/Q2251KW1
					More data for this Ligand-Target Pair				3D Structure (crystal)