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BDBM12578 2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosphonic acid::Bisphosphonate 3::CGP-42446::CHEMBL924::JMC515594 Compound 55::Reclast::ZOL::Zoledronate::Zometa::[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid::zoledronic acid

SMILES: OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O

InChI Key: InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N

Data: 6 KI  64 IC50  4 EC50  2 ITC

PDB links: 16 PDB IDs match 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 4 hits for monomerid = 12578   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Squalene synthetase


(Rattus norvegicus)
BDBM50290882
PNG
(CHEMBL102521 | N-hydroxyglycine derivative)
Show SMILES CC(C)=CCC\C(C)=C\COc1cccc(CNC(=O)N(O)C(C)(C)C([O-])=O)c1
Show InChI InChI=1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/b17-12+
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PC sid
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Article
n/an/a 950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of purified rat hepatic squalene synthase in the presence of 1.2 mM NADPH


Bioorg Med Chem Lett 7: 3039-3044 (1997)


Article DOI: 10.1016/S0960-894X(97)10133-0
BindingDB Entry DOI: 10.7270/Q2XG9RNV
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50290882
PNG
(CHEMBL102521 | N-hydroxyglycine derivative)
Show SMILES CC(C)=CCC\C(C)=C\COc1cccc(CNC(=O)N(O)C(C)(C)C([O-])=O)c1
Show InChI InChI=1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/b17-12+
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n/an/a 5.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of purified rat hepatic squalene synthase in the presence of 0.025 mM NADPH


Bioorg Med Chem Lett 7: 3039-3044 (1997)


Article DOI: 10.1016/S0960-894X(97)10133-0
BindingDB Entry DOI: 10.7270/Q2XG9RNV
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50290882
PNG
(CHEMBL102521 | N-hydroxyglycine derivative)
Show SMILES CC(C)=CCC\C(C)=C\COc1cccc(CNC(=O)N(O)C(C)(C)C([O-])=O)c1
Show InChI InChI=1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/b17-12+
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Article
n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene synthase using rat liver microsomal assay


Bioorg Med Chem Lett 7: 3039-3044 (1997)


Article DOI: 10.1016/S0960-894X(97)10133-0
BindingDB Entry DOI: 10.7270/Q2XG9RNV
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50290882
PNG
(CHEMBL102521 | N-hydroxyglycine derivative)
Show SMILES CC(C)=CCC\C(C)=C\COc1cccc(CNC(=O)N(O)C(C)(C)C([O-])=O)c1
Show InChI InChI=1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/b17-12+
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Article
n/an/a 230n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of purified rat hepatic squalene synthase in the presence of 0.025 mM NADPH


Bioorg Med Chem Lett 7: 3039-3044 (1997)


Article DOI: 10.1016/S0960-894X(97)10133-0
BindingDB Entry DOI: 10.7270/Q2XG9RNV
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 12578
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Farnesyl Diphosphate Synthase (FPPS)

(Trypanosoma brucei)
BDBM12578
JPEG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-9.91-11.61.657.317.4026.9



University of Illinois at Urbana-Champaign





J Am Chem Soc 128: 3524-5 (2006)

Farnesyl Diphosphate Synthase (FPPS)

(Trypanosoma brucei)
BDBM12578
JPEG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-9.04-4.31-4.756.668.526.9



University of Illinois at Urbana-Champaign





J Am Chem Soc 128: 3524-5 (2006)