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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 263.3
BDBM22112
Wt: 249.2
BDBM50148139
Wt: 277.3
BDBM50148142
Wt: 259.3
BDBM50326406
Wt: 273.3
BDBM50326407
Wt: 257.2
BDBM50326408
Wt: 261.3
BDBM50326411
Wt: 261.3
BDBM50326398
Wt: 273.3
BDBM50326402
Wt: 267.3
BDBM50390241
Wt: 267.3
BDBM50390242
Wt: 267.3
BDBM50390243
Wt: 267.3
BDBM50390250
Wt: 265.2
BDBM218802
Wt: 265.2
BDBM218803
Displayed 1 to 15 (of 76 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM22112
PNG
(7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
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PubMed
0.450 -52.8n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


J Med Chem 51: 948-56 (2008)


Article DOI: 10.1021/jm701265n
BindingDB Entry DOI: 10.7270/Q2QC01T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326398
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-4-ethyl...)
Show SMILES CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19H,2,4-6H2,1H3,(H2,14,16,17)/t8-,10-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM22112
PNG
(7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
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PubMed
2 -49.2n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


J Med Chem 51: 948-56 (2008)


Article DOI: 10.1021/jm701265n
BindingDB Entry DOI: 10.7270/Q2QC01T3
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326402
PNG
((+/-)-trans-4-Cyclopropyl-1-[(9-deazaadenin-9-yl)m...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@H](C3)C3CC3)c[nH]c12
Show InChI InChI=1S/C14H19N5O/c15-14-13-12(17-7-18-14)9(3-16-13)4-19-5-10(8-1-2-8)11(20)6-19/h3,7-8,10-11,16,20H,1-2,4-6H2,(H2,15,17,18)/t10-,11+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326407
PNG
((+/-)-trans-4-Allyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@@H](CC=C)C3)c[nH]c12
Show InChI InChI=1S/C14H19N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h2,4,8-9,11,16,20H,1,3,5-7H2,(H2,15,17,18)/t9-,11-/m0/s1
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3n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326406
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-3-hydro...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@H](C3)C=C)c[nH]c12
Show InChI InChI=1S/C13H17N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h2-3,7-8,10,15,19H,1,4-6H2,(H2,14,16,17)/t8-,10-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326398
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-4-ethyl...)
Show SMILES CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19H,2,4-6H2,1H3,(H2,14,16,17)/t8-,10-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50390242
PNG
(CHEMBL2070308)
Show SMILES CSC[C@@H](CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50390241
PNG
(CHEMBL2070307)
Show SMILES CSCC(CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)
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12n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326408
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-4-ethyn...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@H](C3)C#C)c[nH]c12
Show InChI InChI=1S/C13H15N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h1,3,7-8,10,15,19H,4-6H2,(H2,14,16,17)/t8-,10-/m0/s1
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31n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50390243
PNG
(CHEMBL2070309)
Show SMILES CSC[C@H](CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m0/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326411
PNG
((+/-)-Benzyl cis-3-(Benzoyloxy)-4-ethylpyrrolidine...)
Show SMILES CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
Show InChI InChI=1S/C13H19N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19H,2,4-6H2,1H3,(H2,14,16,17)/t8-,10+/m0/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148142
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-prop...)
Show SMILES CCCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C13H19N5O2/c1-2-3-7-11(19)12(20)9(18-7)6-4-15-10-8(6)16-5-17-13(10)14/h4-5,7,9,11-12,15,18-20H,2-3H2,1H3,(H2,14,16,17)
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44n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase


J Med Chem 47: 3275-81 (2004)


Article DOI: 10.1021/jm0306475
BindingDB Entry DOI: 10.7270/Q2PZ59J8
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Streptococcus pneumoniae)
BDBM22112
PNG
(7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
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84 -40.0n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


J Med Chem 51: 948-56 (2008)


Article DOI: 10.1021/jm701265n
BindingDB Entry DOI: 10.7270/Q2QC01T3
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50390250
PNG
(CHEMBL2070403)
Show SMILES CSC[C@@H](O)CNCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(17)4-13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m0/s1
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602n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148139
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-meth...)
Show SMILES CC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-4-9(17)10(18)7(16-4)5-2-13-8-6(5)14-3-15-11(8)12/h2-4,7,9-10,13,16-18H,1H3,(H2,12,14,15)
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720n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase


J Med Chem 47: 3275-81 (2004)


Article DOI: 10.1021/jm0306475
BindingDB Entry DOI: 10.7270/Q2PZ59J8
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Methylthioadenosine Phosphorylase (MTAP)

(Homo sapiens (human))
BDBM218802
JPEG
(DADMe-ImmH)
GoogleScholar
PDB
PC cid
PC sid
n/an/a-71.6n/a7.4020



Albert Einstein College of Medicine





ACS Chem Biol 12: 464-473 (2017)

Methylthioadenosine Phosphorylase (MTAP)

(Homo sapiens (human))
BDBM218802
JPEG
(DADMe-ImmH)
GoogleScholar
PDB
PC cid
PC sid
n/an/a-90n/a7.4037



Albert Einstein College of Medicine





ACS Chem Biol 12: 464-473 (2017)

Methylthioadenosine Phosphorylase (MTAP)

(Homo sapiens (human))
BDBM218803
JPEG
(ImmA)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/an/a24n/a7.4046



Albert Einstein College of Medicine





ACS Chem Biol 12: 464-473 (2017)

Methylthioadenosine Phosphorylase (MTAP)

(Homo sapiens (human))
BDBM218803
JPEG
(ImmA)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/an/a13n/a7.4020



Albert Einstein College of Medicine





ACS Chem Biol 12: 464-473 (2017)

Methylthioadenosine Phosphorylase (MTAP)

(Homo sapiens (human))
BDBM218803
JPEG
(ImmA)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/an/a25n/a7.4037



Albert Einstein College of Medicine





ACS Chem Biol 12: 464-473 (2017)

Methylthioadenosine Phosphorylase (MTAP)

(Homo sapiens (human))
BDBM218802
JPEG
(DADMe-ImmH)
GoogleScholar
PDB
PC cid
PC sid
n/an/a-96.3n/a7.4046



Albert Einstein College of Medicine





ACS Chem Biol 12: 464-473 (2017)