BDBM22111 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol::(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol::5'-Methylthioado::5-methylthioadenosine::CHEMBL277041::MTA

SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

InChI Key InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N

Data  13 KI  4 IC50

PDB links: 90 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 22111   

TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  150nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor of rat cortical membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  210nMAssay Description:Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  240nMAssay Description:Displacement of [3H]R-PIA from adenosine A1 receptor of rat cortical membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  281nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  680nMAssay Description:Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  1.10E+3nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  1.13E+3nMAssay Description:Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  1.18E+3nMAssay Description:Displacement of [3H]NECA from Adenosine A2A receptor of rat striatal membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  8.20E+3nMAssay Description:Binding affinity towards human adenosine A2B receptor in VA13 fibroblasts as inhibition of adenylate cyclase at 10 uM; Less than 10% inhibitionMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  1.39E+4nMAssay Description:Displacement of [3H]PSB-298 from human adenosine A2B receptor expressed in HEK293 cells at 10 uM; Less than 10% inhibitionMore data for this Ligand-Target Pair
TargetIndolethylamine N-methyltransferase(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  7.00E+5nMAssay Description:Inhibitory constant towards indole N-methyl-transferaseMore data for this Ligand-Target Pair
TargetFatty acid synthase(Homo sapiens (Human))
Universit£ Pierre et Marie Curie

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi:  1.50E+6nMAssay Description:Inhibition constant against Escherichia coli cyclopropane fatty acid synthaseMore data for this Ligand-Target Pair
TargetCatechol O-methyltransferase(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataKi: >5.40E+6nMAssay Description:Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataIC50: 680nMAssay Description:Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTPMore data for this Ligand-Target Pair
TargetSpermidine synthase(Plasmodium falciparum)
iNovacia AB

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataIC50: 1.59E+5nMAssay Description:Inhibition of Plasmodium falciparum spermidine synthaseMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataIC50: 1.51E+4nMAssay Description:Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes with GTPMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM22111((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Affinity DataIC50: 7.10E+4nMAssay Description:Inhibition of forskolin-stimulated cAMP accumulation in chinese hamster ovary cell membranes expressing human adenosine A3 receptorMore data for this Ligand-Target Pair