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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Farnesyl diphosphate synthase' and Ligand = 'BDBM50024797'   
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 diphosphate synthase


(Homo sapiens (Human))
BDBM50024797
PNG
(CHEBI:60283 | CHEMBL1163500 | N6-Isopentenyladenos...)
Show SMILES CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/s2
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PubMed
n/an/an/a 1.21E+6n/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to FPPS (unknown origin) expressed in Escherichia coli BL21(DEscherichia ) assessed as binding constant of proton H14-H15 of isopent...


J Med Chem 57: 7798-803 (2014)


Article DOI: 10.1021/jm500869x
BindingDB Entry DOI: 10.7270/Q25140SB
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50024797
PNG
(CHEBI:60283 | CHEMBL1163500 | N6-Isopentenyladenos...)
Show SMILES CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/s2
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n/an/an/a 2.02E+6n/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to FPPS (unknown origin) expressed in Escherichia coli BL21(DEscherichia ) assessed as binding constant of proton H2/H8 of purine ri...


J Med Chem 57: 7798-803 (2014)


Article DOI: 10.1021/jm500869x
BindingDB Entry DOI: 10.7270/Q25140SB
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50024797
PNG
(CHEBI:60283 | CHEMBL1163500 | N6-Isopentenyladenos...)
Show SMILES CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/s2
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Article
PubMed
n/an/an/a 2.21E+6n/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to FPPS (unknown origin) expressed in Escherichia coli BL21(DEscherichia ) assessed as binding constant of proton H12 of isopentenyl...


J Med Chem 57: 7798-803 (2014)


Article DOI: 10.1021/jm500869x
BindingDB Entry DOI: 10.7270/Q25140SB
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50024797
PNG
(CHEBI:60283 | CHEMBL1163500 | N6-Isopentenyladenos...)
Show SMILES CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/s2
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Article
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n/an/an/a 5.50E+5n/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to FPPS (unknown origin) expressed in Escherichia coli BL21(DEscherichia ) assessed as binding constant of proton H11 of isopentenyl...


J Med Chem 57: 7798-803 (2014)


Article DOI: 10.1021/jm500869x
BindingDB Entry DOI: 10.7270/Q25140SB
More data for this
Ligand-Target Pair