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BDBM50022668 CHEMBL3299149

SMILES: Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1

InChI Key: InChIKey=PFXYHQNXBPLXID-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 50022668   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/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
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
PDB
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PC cid
PC sid
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Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL




J Med Chem 60: 2119-2134 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01888
BindingDB Entry DOI: 10.7270/Q23F4RXR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/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