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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Scavenger mRNA-decapping enzyme (DcpS)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50232538
PNG
(5-((1-(2-fluorobenzyl)piperidin-4-yl)methoxy)quina...)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
Show InChI InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
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n/an/a 7.62n/a 4n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36533
PNG
(D157555)
Show SMILES Cn1ccnc1CN1CCC(COc2cccc3nc(N)nc(N)c23)CC1
Show InChI InChI=1S/C19H25N7O/c1-25-10-7-22-16(25)11-26-8-5-13(6-9-26)12-27-15-4-2-3-14-17(15)18(20)24-19(21)23-14/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H4,20,21,23,24)
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n/an/a 9.38n/a 108n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36531
PNG
(D158963)
Show SMILES Nc1nc(N)c2c(OCC3CCN(CC(F)(F)F)CC3)cccc2n1
Show InChI InChI=1S/C16H20F3N5O/c17-16(18,19)9-24-6-4-10(5-7-24)8-25-12-3-1-2-11-13(12)14(20)23-15(21)22-11/h1-3,10H,4-9H2,(H4,20,21,22,23)
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n/an/a 23.4n/a 223n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36530
PNG
(D157493)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
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n/an/a 43.9n/a 67n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36532
PNG
(D158885)
Show SMILES Nc1nc(N)c2c(OCC3CCN(CC3)c3ccccc3Cl)cccc2n1
Show InChI InChI=1S/C20H22ClN5O/c21-14-4-1-2-6-16(14)26-10-8-13(9-11-26)12-27-17-7-3-5-15-18(17)19(22)25-20(23)24-15/h1-7,13H,8-12H2,(H4,22,23,24,25)
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n/an/a 101n/a 795n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36529
PNG
(D156676)
Show SMILES CC(=O)Nc1nc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cs1
Show InChI InChI=1S/C20H25N7O2S/c1-12(28)23-20-24-14(11-30-20)9-27-7-5-13(6-8-27)10-29-16-4-2-3-15-17(16)18(21)26-19(22)25-15/h2-4,11,13H,5-10H2,1H3,(H,23,24,28)(H4,21,22,25,26)
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n/an/a 339n/a 2.54E+3n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36534
PNG
(D156095)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-5-4-14(10-16(15)23)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27)
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n/an/an/an/a 104n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36535
PNG
(D157554)
Show SMILES Nc1nc(N)c2c(OCC3CCN(CC4CCNCC4)CC3)cccc2n1
Show InChI InChI=1S/C20H30N6O/c21-19-18-16(24-20(22)25-19)2-1-3-17(18)27-13-15-6-10-26(11-7-15)12-14-4-8-23-9-5-14/h1-3,14-15,23H,4-13H2,(H4,21,22,24,25)
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n/an/an/an/a 921n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36536
PNG
(D153215)
Show SMILES Nc1nc(N)c2c(COc3ccccc3I)cccc2n1
Show InChI InChI=1S/C15H13IN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
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n/an/an/an/a 243n/an/an/an/a



deCODE chemistry, Inc.



Assay Description
In vitro biochemical assay using scavenger decapping enzyme (DcpS) as a target and cell based assay using SMN2 b-lactamase NSC-34 cell reporter gene.


ACS Chem Biol 3: 711-22 (2008)

More data for this
Ligand-Target Pair