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BDBM50170093 2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methylsulfanylmethyl-pyrrolidinium::ImmA-Me

InChI string: InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1

SMILES: CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12

InChI Key: InChIKey=PLIGEAXYYNDCDB-UHFFFAOYSA-O

Data: 2 KI  7 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50170093   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)

More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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26n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


J Med Chem 48: 4679-89 (2005)

More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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n/an/an/a 1n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Staphylococcus aureus)
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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n/an/an/a 77n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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PubMed
n/an/an/a 0.0770n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methylthioadenosine Nucleosidase (MTAN)


(Streptococcus pneumoniae)
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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n/an/an/a 1.00E+3n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Helicobacter pylori)
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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n/an/an/a 1.20n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Neisseria meningitidis)
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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n/an/an/a 0.360n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Klebsiella pneumoniae)
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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PubMed
n/an/an/a 45n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)

More data for this
Ligand-Target Pair