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Compile Data Set for Download or QSAR

Found 8 hits with Last Name = 'singh' and Initial = 'ap'   
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
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50336506
PNG
(2-(decyl(methyl)amino)ethane-1,1-diyldiphosphonic ...)
Show SMILES CCCCCCCCCCN(C)CC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H31NO6P2/c1-3-4-5-6-7-8-9-10-11-14(2)12-13(21(15,16)17)22(18,19)20/h13H,3-12H2,1-2H3,(H2,15,16,17)(H2,18,19,20)
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3.30E+3n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM25259
PNG
(3-(decyloxy)-1-(2-hydrogen phosphonato-2-phosphono...)
Show SMILES CCCCCCCCCCOc1ccc[n+](CC(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)
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MCE
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6.90E+3n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50336505
PNG
(2-(methyl(octyl)amino)ethane-1,1-diyldiphosphonic ...)
Show SMILES CCCCCCCCN(C)CC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C11H27NO6P2/c1-3-4-5-6-7-8-9-12(2)10-11(19(13,14)15)20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
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1.20E+4n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate 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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8.30E+6n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50336506
PNG
(2-(decyl(methyl)amino)ethane-1,1-diyldiphosphonic ...)
Show SMILES CCCCCCCCCCN(C)CC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H31NO6P2/c1-3-4-5-6-7-8-9-10-11-14(2)12-13(21(15,16)17)22(18,19)20/h13H,3-12H2,1-2H3,(H2,15,16,17)(H2,18,19,20)
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n/an/a 1.20E+5n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM25259
PNG
(3-(decyloxy)-1-(2-hydrogen phosphonato-2-phosphono...)
Show SMILES CCCCCCCCCCOc1ccc[n+](CC(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)
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n/an/a 2.50E+5n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50336505
PNG
(2-(methyl(octyl)amino)ethane-1,1-diyldiphosphonic ...)
Show SMILES CCCCCCCCN(C)CC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C11H27NO6P2/c1-3-4-5-6-7-8-9-12(2)10-11(19(13,14)15)20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
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n/an/a 4.40E+5n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Geranylgeranyl pyrophosphate 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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Article
PubMed
n/an/a 3.00E+8n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair