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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Farnesyl pyrophosphate synthase' and Ligand = 'BDBM50520639'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50520639
PNG
(CHEMBL4465832 | US11279719, Example I-6)
Show SMILES OP(O)(=O)C(Nc1nc(nc2sccc12)-c1cccc(c1)C(=O)Nc1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C20H18N4O7P2S/c25-18(21-14-7-2-1-3-8-14)13-6-4-5-12(11-13)16-22-17(15-9-10-34-19(15)23-16)24-20(32(26,27)28)33(29,30)31/h1-11,20H,(H,21,25)(H,22,23,24)(H2,26,27,28)(H2,29,30,31)
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human FPPS expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins in presence compound relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01913
BindingDB Entry DOI: 10.7270/Q28K7F00
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50520639
PNG
(CHEMBL4465832 | US11279719, Example I-6)
Show SMILES OP(O)(=O)C(Nc1nc(nc2sccc12)-c1cccc(c1)C(=O)Nc1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C20H18N4O7P2S/c25-18(21-14-7-2-1-3-8-14)13-6-4-5-12(11-13)16-22-17(15-9-10-34-19(15)23-16)24-20(32(26,27)28)33(29,30)31/h1-11,20H,(H,21,25)(H,22,23,24)(H2,26,27,28)(H2,29,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting

J Med Chem 61: 6904-6917 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00886
BindingDB Entry DOI: 10.7270/Q2CJ8HWF
More data for this
Ligand-Target Pair