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PubMed code 25352216

Compile data set for download or QSAR
Found 105 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
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153301
PNG
(BPH-1463)
Show SMILES CCCCCCCCOC(CC=C)\C=C\C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+
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n/an/a 31n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153302
PNG
(BPH-948)
Show SMILES CCCCCCCCCCCCCCSc1ccccc1C(O)=O
Show InChI InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)
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n/an/a 36n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153303
PNG
(BPH-1256)
Show SMILES CCCCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31)
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n/an/a 41n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153304
PNG
(BPH-1477)
Show SMILES CCCCCCCCO\C(=C\CC(=O)Nc1ccc(OC(F)(F)F)cc1C(O)=O)\C=C/C
Show InChI InChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+
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n/an/a 43n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153305
PNG
(BPH-1264)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Br)cc1C(O)=O
Show InChI InChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 68n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153306
PNG
(BPH-1247)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)N(=O)=O
Show InChI InChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)
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n/an/a 119n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153307
PNG
(BPH-1167)
Show SMILES CCCCCCCOc1cccc(c1)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
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n/an/a 133n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153308
PNG
(BPH-1467)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(ccc1C(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C23H29NO6S/c1-3-4-5-6-7-8-14-30-18-11-9-10-17(15-18)22(25)24-21-16-19(31(2,28)29)12-13-20(21)23(26)27/h9-13,15-16H,3-8,14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 138n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153309
PNG
(BPH-1466)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C22H26ClNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 156n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153310
PNG
(BPH-1461)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(C(O)=O)c1C(O)O
Show InChI InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-14-30-17-11-8-10-16(15-17)21(25)24-19-13-9-12-18(22(26)27)20(19)23(28)29/h8-13,15,23,28-29H,2-7,14H2,1H3,(H,24,25)(H,26,27)
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n/an/a 164n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153311
PNG
(BPH-1294 | BPH-1296)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(OC)c(OC)cc1C(O)=O
Show InChI InChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 205n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153312
PNG
(BPH-1432)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(c1)P(O)(O)=O
Show InChI InChI=1S/C21H28NO5P/c1-2-3-4-5-6-7-14-27-19-12-8-10-17(15-19)21(23)22-18-11-9-13-20(16-18)28(24,25)26/h8-13,15-16H,2-7,14H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 210n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Tuberculosinyl adenosine transferase


(Mycobacterium tuberculosis H37Rv)
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 210n/an/an/an/an/an/a



University of California San Diego



Assay Description
For inhibition assay of Rv3378c, using tuberculosinyl diphosphate and adenosine as substrates, a mixture of 100 µM TPP, 100 µM adenosine,75 µg/mL Rv3...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153313
PNG
(BPH-1455)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(F)c(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)
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n/an/a 279n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153314
PNG
(BPH-1485)
Show SMILES CCCCCCCCOc1ccc(F)c(c1)C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28)
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n/an/a 308n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153315
PNG
(BPH-789)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)-c2cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
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n/an/a 360n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153369
PNG
(BPH-1425)
Show SMILES N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)C(=O)Nc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)c2)c1 |r|
Show InChI InChI=1S/C38H42N4O12/c39-29-33(47)31(45)27(17-43)53-37(29)51-25-5-1-3-23(15-25)41-35(49)21-11-7-19(8-12-21)20-9-13-22(14-10-20)36(50)42-24-4-2-6-26(16-24)52-38-30(40)34(48)32(46)28(18-44)54-38/h1-16,27-34,37-38,43-48H,17-18,39-40H2,(H,41,49)(H,42,50)/t27-,28-,29-,30-,31-,32-,33-,34-,37-,38-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153316
PNG
(BPH-640)
Show SMILES OC(c1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
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n/an/a 410n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153318
PNG
(BPH-1417)
Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1 |c:2,t:25|
Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+
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n/an/a 490n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153317
PNG
(BPH-1433)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)N(C)c1cccc(c1)P(O)(O)=O
Show InChI InChI=1S/C22H30NO5P/c1-3-4-5-6-7-8-15-28-20-13-9-11-18(16-20)22(24)23(2)19-12-10-14-21(17-19)29(25,26)27/h9-14,16-17H,3-8,15H2,1-2H3,(H2,25,26,27)
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n/an/a 490n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153319
PNG
(BPH-1419)
Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1
Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2
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n/an/a 570n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153316
PNG
(BPH-640)
Show SMILES OC(c1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
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n/an/a 610n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tuberculosinyl adenosine transferase


(Mycobacterium tuberculosis H37Rv)
BDBM153318
PNG
(BPH-1417)
Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1 |c:2,t:25|
Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+
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n/an/a 660n/an/an/an/an/an/a



University of California San Diego



Assay Description
For inhibition assay of Rv3378c, using tuberculosinyl diphosphate and adenosine as substrates, a mixture of 100 µM TPP, 100 µM adenosine,75 µg/mL Rv3...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153320
PNG
(BPH-1150)
Show SMILES CCCCCCCCCCOc1cccc(COc2ccccc2C(O)=O)c1
Show InChI InChI=1S/C24H32O4/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-23-16-10-9-15-22(23)24(25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H,25,26)
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n/an/a 700n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153321
PNG
(BPH-1440)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccccc1P(O)(O)=O
Show InChI InChI=1S/C21H28NO5P/c1-2-3-4-5-6-9-15-27-18-12-10-11-17(16-18)21(23)22-19-13-7-8-14-20(19)28(24,25)26/h7-8,10-14,16H,2-6,9,15H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 760n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153322
PNG
(BPH-965)
Show SMILES CCCCCCCCCCCCCCOc1cc(ccc1C(O)=O)N(=O)=O
Show InChI InChI=1S/C21H33NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-27-20-17-18(22(25)26)14-15-19(20)21(23)24/h14-15,17H,2-13,16H2,1H3,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153324
PNG
(BPH-1257)
Show SMILES CCCCCCCCCCOc1cc(cc(c1)C(=O)OC)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C26H34N2O8S/c1-3-4-5-6-7-8-9-10-13-36-20-15-18(14-19(16-20)26(32)35-2)24(29)28-23-12-11-21(37(27,33)34)17-22(23)25(30)31/h11-12,14-17H,3-10,13H2,1-2H3,(H,28,29)(H,30,31)(H2,27,33,34)
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n/an/a 1.10E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153323
PNG
(BPH-1125)
Show SMILES OC(=O)c1ccccc1SCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C20H16O3S/c21-20(22)18-11-4-5-12-19(18)24-14-15-7-6-10-17(13-15)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)
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n/an/a 1.20E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153325
PNG
(BPH-1158)
Show SMILES CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)S(=O)(=O)N2CCOCC2)c1
Show InChI InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
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n/an/a 1.40E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50173775
PNG
(2-(4'-chlorobiphenyl-4-yl)-1-hydroxyethane-1,1-diy...)
Show SMILES OC(Cc1ccc(cc1)-c1ccc(Cl)cc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H15ClO7P2/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16,23(17,18)19)24(20,21)22/h1-8,16H,9H2,(H2,17,18,19)(H2,20,21,22)
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n/an/a 1.50E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50031845
PNG
((4-Biphenyl-4-yl-1-phosphono-butyl)-phosphonic aci...)
Show SMILES OP(O)(=O)C(CCCc1ccc(cc1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)
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n/an/a 1.60E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153348
PNG
(BPH-309)
Show SMILES OC(Cc1cccc(c1)-c1cc(F)cc(F)c1)(P(O)(O)=O)P(O)(=O)O[Na]
Show InChI InChI=1S/C14H14F2O7P2.Na/c15-12-5-11(6-13(16)7-12)10-3-1-2-9(4-10)8-14(17,24(18,19)20)25(21,22)23;/h1-7,17H,8H2,(H2,18,19,20)(H2,21,22,23);/q;+1/p-1
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n/an/a 1.70E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153326
PNG
(BPH-1149)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)\C=C(/O)C(O)=O)ccc12
Show InChI InChI=1S/C18H16N2O4/c1-2-20-14-6-4-3-5-12(14)13-9-11(7-8-15(13)20)19-17(22)10-16(21)18(23)24/h3-10,21H,2H2,1H3,(H,19,22)(H,23,24)/b16-10-
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n/an/a 2.00E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153370
PNG
(BPH-1424)
Show SMILES CCCO[C@@H](Oc1cccc(c1)C#Cc1ccc(cc1)C#Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])c1)[C@H]([NH3+])[C@@H](O)CO |r|
Show InChI InChI=1S/C35H40N2O9/c1-2-17-43-34(30(36)28(40)20-38)44-26-7-3-5-24(18-26)15-13-22-9-11-23(12-10-22)14-16-25-6-4-8-27(19-25)45-35-31(37)33(42)32(41)29(21-39)46-35/h3-12,18-19,28-35,38-42H,2,17,20-21,36-37H2,1H3/p+2/t28-,29+,30+,31+,32+,33+,34-,35+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153327
PNG
(BPH-1068)
Show SMILES OC1CC(O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1O)C(O)=O
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
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n/an/a 2.30E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153328
PNG
(BPH-1389)
Show SMILES CCCCCCCCOc1cccc(c1)P(=O)(CC(=O)C(O)=O)OCC
Show InChI InChI=1S/C19H29O6P/c1-3-5-6-7-8-9-13-24-16-11-10-12-17(14-16)26(23,25-4-2)15-18(20)19(21)22/h10-12,14H,3-9,13,15H2,1-2H3,(H,21,22)
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n/an/a 2.60E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153329
PNG
(BPH-1311)
Show SMILES CCCCCCCCOc1cc(O)cc(COc2ccc(Br)cc2C(O)=O)c1
Show InChI InChI=1S/C22H27BrO5/c1-2-3-4-5-6-7-10-27-19-12-16(11-18(24)14-19)15-28-21-9-8-17(23)13-20(21)22(25)26/h8-9,11-14,24H,2-7,10,15H2,1H3,(H,25,26)
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n/an/a 2.90E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153330
PNG
(BPH-1165)
Show SMILES CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)S(=O)(=O)N2CCN(CC2)C(C)=O)c1
Show InChI InChI=1S/C30H42N2O7S/c1-3-4-5-6-7-8-9-10-20-38-26-13-11-12-25(21-26)23-39-29-15-14-27(22-28(29)30(34)35)40(36,37)32-18-16-31(17-19-32)24(2)33/h11-15,21-22H,3-10,16-20,23H2,1-2H3,(H,34,35)
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n/an/a 3.00E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153331
PNG
(BPH-1427)
Show SMILES NCCc1cccc(c1)C#Cc1ccc(cc1)C#Cc1cccc(CCN)c1
Show InChI InChI=1S/C26H24N2/c27-17-15-25-5-1-3-23(19-25)13-11-21-7-9-22(10-8-21)12-14-24-4-2-6-26(20-24)16-18-28/h1-10,19-20H,15-18,27-28H2
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n/an/a 3.20E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153313
PNG
(BPH-1455)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(F)c(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153367
PNG
(BPH-780)
Show SMILES OC(Cc1ccc(cc1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-8-10-19(11-9-17)20-6-3-7-22(14-20)25-37(33,34)23-13-12-18-4-1-2-5-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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n/an/a 3.80E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153332
PNG
(BPH-1379)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1ccc(cc1)-[#6](=O)\[#6]=[#6](/[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C20H24O5/c1-14(2)5-4-6-15(3)11-12-25-17-9-7-16(8-10-17)18(21)13-19(22)20(23)24/h5,7-11,13,22H,4,6,12H2,1-3H3,(H,23,24)/b15-11+,19-13-
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n/an/a 4.10E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50173765
PNG
(BPH-308 | CHEMBL196749 | [2-(2',4'-Difluoro-biphen...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(F)cc1F)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H14F2O7P2/c15-11-4-5-12(13(16)7-11)10-3-1-2-9(6-10)8-14(17,24(18,19)20)25(21,22)23/h1-7,17H,8H2,(H2,18,19,20)(H2,21,22,23)
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n/an/a 4.30E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153319
PNG
(BPH-1419)
Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1
Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153333
PNG
(BPH-1065)
Show SMILES CCCCCCCCCCCCOc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-15-23-17-14-12-13-16(20)18(17)19(21)22/h12-14,20H,2-11,15H2,1H3,(H,21,22)
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n/an/a 4.50E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50138035
PNG
((biphenyl-4-yl)-aminomethylene-1,1-bisphosphonate ...)
Show SMILES OP(O)(=O)C(Nc1ccc(cc1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 4.60E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153318
PNG
(BPH-1417)
Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1 |c:2,t:25|
Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+
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n/an/a 4.80E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153315
PNG
(BPH-789)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)-c2cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
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n/an/a 5.40E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153349
PNG
(BPH-624)
Show SMILES OC(Cc1ccc(cc1)-c1ccccc1-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-10-12-17(13-11-15)19-9-5-4-8-18(19)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 5.40E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153334
PNG
(BPH-1413)
Show SMILES O=C(Nc1ccc(CCC2=NCCN2)cc1)c1ccc(cc1)C(=O)Nc1ccc(CCC2=NCCN2)cc1 |t:9,34|
Show InChI InChI=1S/C30H32N6O2/c37-29(35-25-11-1-21(2-12-25)5-15-27-31-17-18-32-27)23-7-9-24(10-8-23)30(38)36-26-13-3-22(4-14-26)6-16-28-33-19-20-34-28/h1-4,7-14H,5-6,15-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38)
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n/an/a 5.80E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50138040
PNG
((biphenyl-3-ylamino)methylenediphosphonic acid | B...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 6.30E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153335
PNG
(BPH-1305)
Show SMILES CCCCCCCCOc1cccc(CNC(=O)\C=C(/O)C(O)=O)c1
Show InChI InChI=1S/C19H27NO5/c1-2-3-4-5-6-7-11-25-16-10-8-9-15(12-16)14-20-18(22)13-17(21)19(23)24/h8-10,12-13,21H,2-7,11,14H2,1H3,(H,20,22)(H,23,24)/b17-13-
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n/an/a 6.30E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153371
PNG
(BPH-1437)
Show SMILES OC[C@H]1O[C@@H](Oc2cccc(c2)C#Cc2ccc(cc2)C#Cc2cccc(c2)C2=NCCN2)[C@H](O)[C@@H](O)[C@@H]1O |r,t:31|
Show InChI InChI=1S/C31H28N2O6/c34-19-26-27(35)28(36)29(37)31(39-26)38-25-6-2-4-23(18-25)14-12-21-9-7-20(8-10-21)11-13-22-3-1-5-24(17-22)30-32-15-16-33-30/h1-10,17-18,26-29,31,34-37H,15-16,19H2,(H,32,33)/t26-,27-,28+,29-,31-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153336
PNG
(BPH-1474)
Show SMILES CCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O |c:6|
Show InChI InChI=1S/C20H28NO2/c1-5-6-7-8-11-17-18(14-21(2,3)4)20(23)16-13-10-9-12-15(16)19(17)22/h9-10,12-13H,5-8,11,14H2,1-4H3/q+1
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n/an/a 7.00E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153368
PNG
(BPH-294)
Show SMILES OC(Cc1cccc(c1)-c1ccccc1)(P(=O)(O[Na])O[Na])P(=O)(O[Na])O[Na]
Show InChI InChI=1S/C14H16O7P2.4Na/c15-14(22(16,17)18,23(19,20)21)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;;;;/h1-9,15H,10H2,(H2,16,17,18)(H2,19,20,21);;;;/q;4*+1/p-4
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n/an/a 7.50E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM25284
PNG
((1-hydroxy-2-{3-[3-(naphthalene-2-sulfonamido)phen...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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n/an/a 8.20E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM97434
PNG
(100873, 18 | BPH-1375)
Show SMILES NC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(N)=O)cc(c1)C1=NCCN1 |t:26,39|
Show InChI InChI=1S/C28H26N8O4/c29-23(37)17-9-19(25-31-5-6-32-25)13-21(11-17)35-27(39)15-1-2-16(4-3-15)28(40)36-22-12-18(24(30)38)10-20(14-22)26-33-7-8-34-26/h1-4,9-14H,5-8H2,(H2,29,37)(H2,30,38)(H,31,32)(H,33,34)(H,35,39)(H,36,40)
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n/an/a 8.40E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153350
PNG
(BPH-310)
Show SMILES OC(Cc1ccc(cc1)-c1ccccc1)(P(O)(=O)C[Na])P(O)(=O)C[Na]
Show InChI InChI=1S/C16H18O5P2.2Na/c1-22(18,19)16(17,23(2,20)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14;;/h3-11,17H,1-2,12H2,(H,18,19)(H,20,21);;
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n/an/a 8.80E+3n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153337
PNG
(BPH-1378)
Show SMILES CCCCCCOc1ccc(cc1)C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C16H20O5/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(17)11-15(18)16(19)20/h6-9,11,18H,2-5,10H2,1H3,(H,19,20)/b15-11-
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n/an/a 1.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153305
PNG
(BPH-1264)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Br)cc1C(O)=O
Show InChI InChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 1.10E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153351
PNG
(BPH-665)
Show SMILES OC(CCc1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C15H18O7P2/c16-15(23(17,18)19,24(20,21)22)11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H2,17,18,19)(H2,20,21,22)
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n/an/a 1.30E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153339
PNG
(BPH-1381)
Show SMILES OC(=O)C(\O)=C\C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C27H24N2O5/c30-24(18-25(31)27(33)34)20-9-11-23(12-10-20)28-13-15-29(16-14-28)26(32)22-8-4-7-21(17-22)19-5-2-1-3-6-19/h1-12,17-18,31H,13-16H2,(H,33,34)/b25-18-
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n/an/a 1.50E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50173801
PNG
((Biphenyl-4-yl-hydroxy-phosphono-methyl)-phosphoni...)
Show SMILES OC(c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H14O7P2/c14-13(21(15,16)17,22(18,19)20)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 1.70E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50173790
PNG
(2-(biphenyl-3-ylamino)ethane-1,1-diyldiphosphonic ...)
Show SMILES OP(O)(=O)C(CNc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)10-15-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
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n/an/a 1.70E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM25279
PNG
(BPH-608 | bisphosphonate, 31 | {1-hydroxy-2-[3-(3-...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 1.80E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 1.90E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153340
PNG
(BPH-1102)
Show SMILES CCCCCCCCCCOc1cccc(CSc2ccccc2C(O)=O)c1
Show InChI InChI=1S/C24H32O3S/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-23-16-10-9-15-22(23)24(25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H,25,26)
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n/an/a 1.90E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153331
PNG
(BPH-1427)
Show SMILES NCCc1cccc(c1)C#Cc1ccc(cc1)C#Cc1cccc(CCN)c1
Show InChI InChI=1S/C26H24N2/c27-17-15-25-5-1-3-23(19-25)13-11-21-7-9-22(10-8-21)12-14-24-4-2-6-26(20-24)16-18-28/h1-10,19-20H,15-18,27-28H2
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153314
PNG
(BPH-1485)
Show SMILES CCCCCCCCOc1ccc(F)c(c1)C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28)
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n/an/a 2.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153318
PNG
(BPH-1417)
Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1 |c:2,t:25|
Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+
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n/an/a 2.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153341
PNG
(BPH-1380)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C21H22N2O6S/c1-15-2-8-18(9-3-15)30(28,29)23-12-10-22(11-13-23)17-6-4-16(5-7-17)19(24)14-20(25)21(26)27/h2-9,14,25H,10-13H2,1H3,(H,26,27)/b20-14-
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n/an/a 2.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153338
PNG
(BPH-1330)
Show SMILES CCCCCCCCOc1ccc(cc1)C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-
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n/an/a 2.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153352
PNG
(BPH-782)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccccc2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C26H25NO9P2S/c28-26(37(29,30)31,38(32,33)34)18-19-6-4-9-22(16-19)23-10-5-11-24(17-23)27-39(35,36)25-14-12-21(13-15-25)20-7-2-1-3-8-20/h1-17,27-28H,18H2,(H2,29,30,31)(H2,32,33,34)
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n/an/a 2.30E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153372
PNG
(BPH-1404)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C26H22N4O6S2/c27-37(33,34)23-13-9-21(10-14-23)29-25(31)19-5-1-17(2-6-19)18-3-7-20(8-4-18)26(32)30-22-11-15-24(16-12-22)38(28,35)36/h1-16H,(H,29,31)(H,30,32)(H2,27,33,34)(H2,28,35,36)
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n/an/a 2.41E+4n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153353
PNG
(BPH-621)
Show SMILES OC(CCc1cccc(c1)-c1ccccc1-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C21H22O7P2/c22-21(29(23,24)25,30(26,27)28)14-13-16-7-6-10-18(15-16)20-12-5-4-11-19(20)17-8-2-1-3-9-17/h1-12,15,22H,13-14H2,(H2,23,24,25)(H2,26,27,28)
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n/an/a 3.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153323
PNG
(BPH-1125)
Show SMILES OC(=O)c1ccccc1SCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C20H16O3S/c21-20(22)18-11-4-5-12-19(18)24-14-15-7-6-10-17(13-15)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)
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n/an/a 3.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM25266
PNG
(BPH-628 | bisphosphonate, 21 | {1-hydroxy-2-[3-(4-...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 3.10E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153342
PNG
(BPH-1325)
Show SMILES CCCCCCCCCCCCCCCn1cc[n+](CC(O)(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)/p+1
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n/an/a 3.60E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50173768
PNG
((biphenyl-3-yl-hydroxy-phosphono-methyl)-phosphoni...)
Show SMILES OC(c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H14O7P2/c14-13(21(15,16)17,22(18,19)20)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 4.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153306
PNG
(BPH-1247)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)N(=O)=O
Show InChI InChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)
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n/an/a 4.90E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153354
PNG
(BPH-626)
Show SMILES OC(Cc1ccc(cc1)-c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-8-17(9-7-15)19-12-10-18(11-13-19)16-4-2-1-3-5-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 5.10E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153355
PNG
(BPH-622)
Show SMILES OC(CCc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C21H22O7P2/c22-21(29(23,24)25,30(26,27)28)13-12-16-6-4-9-18(14-16)20-11-5-10-19(15-20)17-7-2-1-3-8-17/h1-11,14-15,22H,12-13H2,(H2,23,24,25)(H2,26,27,28)
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n/an/a 5.50E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153310
PNG
(BPH-1461)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(C(O)=O)c1C(O)O
Show InChI InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-14-30-17-11-8-10-16(15-17)21(25)24-19-13-9-12-18(22(26)27)20(19)23(28)29/h8-13,15,23,28-29H,2-7,14H2,1H3,(H,24,25)(H,26,27)
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n/an/a 5.50E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153343
PNG
(BPH-1159)
Show SMILES CCCCCCCCCCOc1cccc(COc2ccccc2P(O)(O)=O)c1
Show InChI InChI=1S/C23H33O5P/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-22-15-9-10-16-23(22)29(24,25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H2,24,25,26)
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n/an/a 5.50E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153329
PNG
(BPH-1311)
Show SMILES CCCCCCCCOc1cc(O)cc(COc2ccc(Br)cc2C(O)=O)c1
Show InChI InChI=1S/C22H27BrO5/c1-2-3-4-5-6-7-10-27-19-12-16(11-18(24)14-19)15-28-21-9-8-17(23)13-20(21)22(25)26/h8-9,11-14,24H,2-7,10,15H2,1H3,(H,25,26)
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n/an/a 5.60E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153311
PNG
(BPH-1294 | BPH-1296)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(OC)c(OC)cc1C(O)=O
Show InChI InChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 6.20E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153345
PNG
(BPH-1255)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C22H28N2O6S/c1-2-3-4-5-6-7-13-30-17-10-8-9-16(14-17)21(25)24-20-12-11-18(31(23,28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)(H2,23,28,29)
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n/an/a 6.50E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153356
PNG
(BPH-781)
Show SMILES OC(Cc1ccc(cc1)-c1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccccc2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C26H25NO9P2S/c28-26(37(29,30)31,38(32,33)34)18-19-9-11-22(12-10-19)23-7-4-8-24(17-23)27-39(35,36)25-15-13-21(14-16-25)20-5-2-1-3-6-20/h1-17,27-28H,18H2,(H2,29,30,31)(H2,32,33,34)
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n/an/a 6.60E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153357
PNG
(BPH-716)
Show SMILES CCCCCCCCCCCCOc1ccc[n+](CC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-15-27-18-13-12-14-20(16-18)17-19(28(21,22)23)29(24,25)26/h12-14,16,19H,2-11,15,17H2,1H3,(H3-,21,22,23,24,25,26)/p+1
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n/an/a 7.70E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153346
PNG
(BPH-1391)
Show SMILES CCCCCCCCOc1ccc(cc1)C(=O)CSCC(O)=O
Show InChI InChI=1S/C18H26O4S/c1-2-3-4-5-6-7-12-22-16-10-8-15(9-11-16)17(19)13-23-14-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
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n/an/a 8.20E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153325
PNG
(BPH-1158)
Show SMILES CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)S(=O)(=O)N2CCOCC2)c1
Show InChI InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
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n/an/a 8.30E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153347
PNG
(BPH-1152)
Show SMILES CCCCCCCCOc1cccc(CO\C=C\C=C(/C=C/C(O)=O)\S(=O)(=O)N(C)C)c1
Show InChI InChI=1S/C24H35NO6S/c1-4-5-6-7-8-9-18-31-22-13-10-12-21(19-22)20-30-17-11-14-23(15-16-24(26)27)32(28,29)25(2)3/h10-17,19H,4-9,18,20H2,1-3H3,(H,26,27)/b16-15+,17-11+,23-14+
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n/an/a 8.30E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153301
PNG
(BPH-1463)
Show SMILES CCCCCCCCOC(CC=C)\C=C\C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+
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n/an/a 9.00E+4n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Tuberculosinyl adenosine transferase


(Mycobacterium tuberculosis H37Rv)
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 9.60E+4n/an/an/an/an/an/a



University of California San Diego



Assay Description
For inhibition assay of Rv3378c, using tuberculosinyl diphosphate and adenosine as substrates, a mixture of 100 µM TPP, 100 µM adenosine,75 µg/mL Rv3...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153359
PNG
(BPH-717)
Show SMILES CCCCCCCCc1cc[n+](CC(P(O)(O)=O)P(O)(O)=O)cc1
Show InChI InChI=1S/C15H27NO6P2/c1-2-3-4-5-6-7-8-14-9-11-16(12-10-14)13-15(23(17,18)19)24(20,21)22/h9-12,15H,2-8,13H2,1H3,(H3-,17,18,19,20,21,22)/p+1
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n/an/a 1.13E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153358
PNG
(BPH-652)
Show SMILES OP(O)(=O)C(CCCc1cccc(Oc2ccccc2)c1)S(O)(=O)=O
Show InChI InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)
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n/an/a 1.13E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153360
PNG
(BPH-642)
Show SMILES OP(O)(=O)C(C[n+]1ccc(cc1)-c1cccc2c1oc1ccccc21)P(O)(O)=O
Show InChI InChI=1S/C19H17NO7P2/c21-28(22,23)18(29(24,25)26)12-20-10-8-13(9-11-20)14-5-3-6-16-15-4-1-2-7-17(15)27-19(14)16/h1-11,18H,12H2,(H3-,21,22,23,24,25,26)/p+1
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n/an/a 1.14E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153361
PNG
(BPH-940)
Show SMILES CCCCCCCCCCCCSc1ccccc1C(O)=O
Show InChI InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-18-15-12-11-14-17(18)19(20)21/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21)
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n/an/a 1.27E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50292429
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-Pentadecyl...)
Show SMILES OC(=O)c1c(O)cccc1CCCCCCC\C=C/C\C=C/CC=C
Show InChI InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
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PubMed
n/an/a 2.80E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153362
PNG
(BPH-625)
Show SMILES OC(Cc1ccc(cc1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-9-11-17(12-10-15)19-8-4-7-18(13-19)16-5-2-1-3-6-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 2.91E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153363
PNG
(BPH-646)
Show SMILES OC(CCc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C21H20O8P2/c22-21(30(23,24)25,31(26,27)28)12-11-14-5-3-6-15(13-14)16-8-4-9-18-17-7-1-2-10-19(17)29-20(16)18/h1-10,13,22H,11-12H2,(H2,23,24,25)(H2,26,27,28)
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n/an/a 3.63E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM50341914
PNG
(1-[(n-Dodec-1-ylamino)ethyl]1,1-bisphosphonic acid...)
Show SMILES CCCCCCCCCCCCNCC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H33NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14(22(16,17)18)23(19,20)21/h14-15H,2-13H2,1H3,(H2,16,17,18)(H2,19,20,21)
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n/an/a 3.70E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153364
PNG
(BPH-632)
Show SMILES OP(O)(=O)C(C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C19H19NO6P2/c21-27(22,23)19(28(24,25)26)14-20-12-10-18(11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,19H,14H2,(H3-,21,22,23,24,25,26)/p+1
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n/an/a 4.98E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153365
PNG
(BPH-922)
Show SMILES [Br-].COC(=O)CCCCCCCCCCCCCCC[NH+](C)CC=C
Show InChI InChI=1S/C21H41NO2/c1-4-19-22(2)20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(23)24-3/h4H,1,5-20H2,2-3H3/p+1
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n/an/a 6.20E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Decaprenyl diphosphate synthase


(Mycobacterium tuberculosis H37Rv)
BDBM153366
PNG
(BPH-921)
Show SMILES [Br-].O=C(c1ccccc1)c1ccc(OCCCCCC[n+]2ccccc2)cc1
Show InChI InChI=1S/C24H26NO2.BrH/c26-24(21-11-5-3-6-12-21)22-13-15-23(16-14-22)27-20-10-2-1-7-17-25-18-8-4-9-19-25;/h3-6,8-9,11-16,18-19H,1-2,7,10,17,20H2;1H/q+1;/p-1
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n/an/a 8.80E+5n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%