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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50030991   
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
Calmodulin-sensitive adenylate cyclase


(Bacillus anthracis)
BDBM50304913
PNG
((2R,3R,4R,5R)-2-(6-amino-2-oxopyrimidin-1(2H)-yl)-...)
Show SMILES CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(N)nc1=O
Show InChI InChI=1/C17H23N4O15P3/c1-19-10-5-3-2-4-9(10)16(23)34-14-13(22)11(33-15(14)21-7-6-12(18)20-17(21)24)8-32-38(28,29)36-39(30,31)35-37(25,26)27/h2-7,11,13-15,19,22H,8H2,1H3,(H,28,29)(H,30,31)(H2,18,20,24)(H2,25,26,27)/t11-,13-,14-,15-/s2
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Article
PubMed
100n/an/an/an/an/an/an/an/a



Ernst-Moritz-Arndt-University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay


Bioorg Med Chem Lett 20: 232-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.125
BindingDB Entry DOI: 10.7270/Q2CF9Q5V
More data for this
Ligand-Target Pair
Calmodulin-sensitive adenylate cyclase


(Bacillus anthracis)
BDBM50206817
PNG
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-...)
Show SMILES CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
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Article
PubMed
980n/an/an/an/an/an/an/an/a



Ernst-Moritz-Arndt-University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay


Bioorg Med Chem Lett 20: 232-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.125
BindingDB Entry DOI: 10.7270/Q2CF9Q5V
More data for this
Ligand-Target Pair
Calmodulin-sensitive adenylate cyclase


(Bacillus anthracis)
BDBM50304912
PNG
((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydr...)
Show SMILES CNc1ccccc1C(=O)N[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1/C19H24Cl2N7O12P3/c1-23-10-5-3-2-4-9(10)17(30)27-12-14(29)11(39-18(12)28-8-26-13-15(22)24-7-25-16(13)28)6-38-43(36,37)40-42(34,35)19(20,21)41(31,32)33/h2-5,7-8,11-12,14,18,23,29H,6H2,1H3,(H,27,30)(H,34,35)(H,36,37)(H2,22,24,25)(H2,31,32,33)/t11-,12-,14-,18-/s2
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Article
PubMed
8.98E+3n/an/an/an/an/an/an/an/a



Ernst-Moritz-Arndt-University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay


Bioorg Med Chem Lett 20: 232-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.125
BindingDB Entry DOI: 10.7270/Q2CF9Q5V
More data for this
Ligand-Target Pair