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21 similar compounds to monomer 22113

Compile data set for download or QSAR
Wt: 293.3
BDBM22110		Wt: 307.4
BDBM36435		Wt: 335.4
BDBM36436		Wt: 369.4
BDBM36497		Wt: 389.9
BDBM36498
Wt: 293.3
BDBM50170089		Wt: 259.3
BDBM50326406		Wt: 273.3
BDBM50326407		Wt: 257.2
BDBM50326408		Wt: 289.3
BDBM50326399
Wt: 289.3
BDBM50326400		Wt: 317.4
BDBM50326401		Wt: 261.3
BDBM50326411		Wt: 329.4
BDBM50326404		Wt: 261.3
BDBM50326398
Displayed 1 to 15 (of 21 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 22110,36435,36436,36497,36498,50170089,50326406,50326407,50326408,50326399,50326400,50326401,50326411,50326404,50326398   
Target/Host
(Institution)		LigandTarget/Host
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 Nucleosidase(MTAN)


(Escherichia coli (strain K12))		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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 0.0700 -13.8n/an/an/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Purified MTAN activity in MTAN enzyme inhibition assay

Nat Chem Biol 5: 251-7 (2009)


Article DOI: 10.1038/nchembio.153
BindingDB Entry DOI: 10.7270/Q28C9TM9
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM50170089
PNG
(1-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)-...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)
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 0.0900n/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)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))		BDBM36436
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
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 0.208 -13.2n/an/an/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Purified MTAN activity in MTAN enzyme inhibition assay

Nat Chem Biol 5: 251-7 (2009)


Article DOI: 10.1038/nchembio.153
BindingDB Entry DOI: 10.7270/Q28C9TM9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM50326399
PNG
((+/-)-trans-4-Butyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C15H23N5O/c1-2-3-4-10-6-20(8-12(10)21)7-11-5-17-14-13(11)18-9-19-15(14)16/h5,9-10,12,17,21H,2-4,6-8H2,1H3,(H2,16,18,19)/t10-,12-/m0/s1
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 0.550n/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))		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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 0.700n/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)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
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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 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))		BDBM50326399
PNG
((+/-)-trans-4-Butyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C15H23N5O/c1-2-3-4-10-6-20(8-12(10)21)7-11-5-17-14-13(11)18-9-19-15(14)16/h5,9-10,12,17,21H,2-4,6-8H2,1H3,(H2,16,18,19)/t10-,12-/m0/s1
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 0.800n/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 Nucleosidase(MTAN)


(Escherichia coli (strain K12))		BDBM22110
PNG
(Azetidine based compound, 43 | [1-({4-amino-5H-pyr...)
Show SMILES CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)
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 0.840 -12.2n/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		3D
3D Structure (docked)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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 1.40n/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)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM50170089
PNG
(1-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)-...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)
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 1.70n/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)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM50326400
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-3-hydro...)
Show SMILES CC(C)C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C15H23N5O/c1-9(2)3-10-5-20(7-12(10)21)6-11-4-17-14-13(11)18-8-19-15(14)16/h4,8-10,12,17,21H,3,5-7H2,1-2H3,(H2,16,18,19)/t10-,12-/m0/s1
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 1.70n/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))		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))		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))		BDBM50326404
PNG
((+/-)-trans-4-(Cyclohexylmethyl)-1-[(9-deaza-adeni...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@@H](CC4CCCCC4)C3)c[nH]c12
Show InChI InChI=1S/C18H27N5O/c19-18-17-16(21-11-22-18)14(7-20-17)9-23-8-13(15(24)10-23)6-12-4-2-1-3-5-12/h7,11-13,15,20,24H,1-6,8-10H2,(H2,19,21,22)/t13-,15-/m0/s1
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 14n/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))		BDBM50326401
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-3-hydro...)
Show SMILES CCC(CC)C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C17H27N5O/c1-3-11(4-2)5-12-7-22(9-14(12)23)8-13-6-19-16-15(13)20-10-21-17(16)18/h6,10-12,14,19,23H,3-5,7-9H2,1-2H3,(H2,18,20,21)/t12-,14-/m0/s1
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 18n/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))		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))		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))		BDBM22110
PNG
(Azetidine based compound, 43 | [1-({4-amino-5H-pyr...)
Show SMILES CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)
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 140 -9.25n/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 Nucleosidase(MTAN)


(Streptococcus pneumoniae)		BDBM22110
PNG
(Azetidine based compound, 43 | [1-({4-amino-5H-pyr...)
Show SMILES CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)
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 150 -9.21n/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 Nucleosidase (MTAN)


(Streptococcus pneumoniae)		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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n/an/an/a 2.40n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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n/an/an/a 0.700n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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n/an/an/a 0.0100n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylthioadenosine Nucleosidase (MTAN)


(Helicobacter pylori)		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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n/an/an/a 200n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Helicobacter pylori)		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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n/an/an/a 0.515n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Neisseria meningitidis)		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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n/an/an/a 0.0210n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Neisseria meningitidis)		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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n/an/an/a 0.0240n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Neisseria meningitidis)		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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n/an/an/a 0.0460n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Streptococcus pneumoniae)		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Streptococcus pneumoniae)		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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n/an/an/a 10n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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n/an/an/a 0.0000470n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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n/an/an/a 0.000460n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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n/an/an/a 0.000950n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Methylthioadenosine Nucleosidase (MTAN)


(Staphylococcus aureus)		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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n/an/an/a 8n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Staphylococcus aureus)		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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n/an/an/a 0.841n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Staphylococcus aureus)		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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n/an/an/a 1.30n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Klebsiella pneumoniae)		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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n/an/an/a 0.5n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylthioadenosine Nucleosidase (MTAN)


(Helicobacter pylori)		BDBM36498
PNG
(DADMe-ImmA-p-ClPh)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)
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n/an/an/a 0.570n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylthioadenosine Nucleosidase (MTAN)


(Klebsiella pneumoniae)		BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
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n/an/an/a 2.20n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Klebsiella pneumoniae)		BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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PubMed
n/an/an/a 1.90n/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)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)