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PubMed code 25815158

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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PubMed
n/an/a 0.360n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS using pre-incubation of compound with enzyme


ACS Med Chem Lett 6: 349-54 (2015)


Article DOI: 10.1021/ml500528x
BindingDB Entry DOI: 10.7270/Q2251KW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098382
PNG
((1-Hydroxy-1-phosphono-3-pyridin-3-yl-propyl)-phos...)
Show SMILES OC(CCc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
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n/an/a 78n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS using pre-incubation of compound with enzyme


ACS Med Chem Lett 6: 349-54 (2015)


Article DOI: 10.1021/ml500528x
BindingDB Entry DOI: 10.7270/Q2251KW1
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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PubMed
n/an/a 82n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS in absence of pre-incubation of compound with enzyme


ACS Med Chem Lett 6: 349-54 (2015)


Article DOI: 10.1021/ml500528x
BindingDB Entry DOI: 10.7270/Q2251KW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 200n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS pre-incubated for 30 mins using GPP and IPP by continuous spectrophotometric assay


ACS Med Chem Lett 6: 349-54 (2015)


Article DOI: 10.1021/ml500528x
BindingDB Entry DOI: 10.7270/Q2251KW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098382
PNG
((1-Hydroxy-1-phosphono-3-pyridin-3-yl-propyl)-phos...)
Show SMILES OC(CCc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
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PubMed
n/an/a 363n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS in absence of pre-incubation of compound with enzyme


ACS Med Chem Lett 6: 349-54 (2015)


Article DOI: 10.1021/ml500528x
BindingDB Entry DOI: 10.7270/Q2251KW1
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM97430
PNG
(50460, 14 | BPH-1358)
Show SMILES O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1 |t:10,40|
Show InChI InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS pre-incubated for 30 mins using GPP and IPP by continuous spectrophotometric assay


ACS Med Chem Lett 6: 349-54 (2015)


Article DOI: 10.1021/ml500528x
BindingDB Entry DOI: 10.7270/Q2251KW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%