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BDBM50135835 (isoquinolin-1-ylamino)methylenediphosphonic acid::1-[(Bis-phosphono-methyl)-amino]-isoquinolinium::CHEMBL291727::[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID

SMILES: OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O

InChI Key: InChIKey=JPVMIOWESIQIGB-UHFFFAOYSA-N

Data: 2 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 6 hits for monomerid = 50135835   
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))
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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Article
PubMed
41n/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


(Mycobacterium tuberculosis)
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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PubMed
3.27E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


J Med Chem 54: 4721-34 (2011)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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n/an/a 427n/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
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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n/an/a 4.00E+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))
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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Article
PubMed
n/an/a 430n/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
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
PDB

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GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
PDB
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Similars

Article
PubMed
n/an/a 430n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Leishmania major Farnesyl diphosphate synthase


J Med Chem 47: 175-87 (2003)

More data for this
Ligand-Target Pair