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BDBM50115109 (5-chloropyridin-2-ylamino)methylenediphosphonic acid::CHEMBL54714::[(5-Chloro-pyridin-2-ylamino)-phosphono-methyl]-phosphonic acid::[[(5-chloro-2-pyridinyl)amino]methylene]-1,1-bisphosphonate

SMILES: OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O

InChI Key: InChIKey=BNMYZGAZFGNKTH-UHFFFAOYSA-N

Data: 1 KI  4 IC50

PDB links: 1 PDB ID matches 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 5 hits for monomerid = 50115109   
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))
BDBM50115109
PNG
((5-chloropyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O
Show InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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PubMed
23n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)

More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50115109
PNG
((5-chloropyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O
Show InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115109
PNG
((5-chloropyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O
Show InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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n/an/a 240n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)


J Med Chem 46: 5171-83 (2003)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115109
PNG
((5-chloropyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O
Show InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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n/an/a 240n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyl Pyrophosphate Synthase was determined


J Med Chem 46: 5171-83 (2003)

More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50115109
PNG
((5-chloropyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O
Show InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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Article
PubMed
n/an/a 240n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP synthase)


J Med Chem 47: 175-87 (2003)

More data for this
Ligand-Target Pair