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BDBM21242 (2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide::AB-MECA::N(6)-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide::[3H]AB-MECA

SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12

InChI Key: InChIKey=LDYMCRRFCMRFKB-MOROJQBDSA-N

Data: 5 KI

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 5 hits for monomerid = 21242   
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
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM21242
PNG
((2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12
Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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14n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...


J Med Chem 37: 636-46 (1994)


Article DOI: 10.1021/jm00031a014
BindingDB Entry DOI: 10.7270/Q2057GJZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21242
PNG
((2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12
Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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18n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 57: 968-75 (2000)


BindingDB Entry DOI: 10.7270/Q2CJ8C1K
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21242
PNG
((2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12
Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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21.5n/an/an/an/an/an/an/an/a



Universität Würzburg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 357: 1-9 (1998)


Article DOI: 10.1007/pl00005131
BindingDB Entry DOI: 10.7270/Q20Z71T3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21242
PNG
((2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12
Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
PDB

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431n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined


J Med Chem 37: 636-46 (1994)


Article DOI: 10.1021/jm00031a014
BindingDB Entry DOI: 10.7270/Q2057GJZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21242
PNG
((2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12
Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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435n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by PDSP Ki Database




Mol Pharmacol 57: 968-75 (2000)


BindingDB Entry DOI: 10.7270/Q2CJ8C1K
More data for this
Ligand-Target Pair