BDBM50368180 CHEMBL2235589::CHEMBL604764

SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CCCc4ccccc34)ncnc12

InChI Key InChIKey=AICRLGRGWQHSEQ-MAIGCJKRSA-N

Data  2 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50368180   

TargetAdenosine receptor A1(Rattus norvegicus (rat))
Warner-Lambert Company

Curated by ChEMBL
LigandPNGBDBM50368180(CHEMBL2235589 | CHEMBL604764)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CCCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,10-11,13,15,17-18,21,27-29H,3,5-6,8-9H2,(H,22,23,24)/t13?,15-,17-,18-,21?/m1/s1
Affinity DataKi:  17nMAssay Description:Binding affinity towards adenosine A1 receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a/A2b(Rattus norvegicus)
Warner-Lambert Company

Curated by ChEMBL
LigandPNGBDBM50368180(CHEMBL2235589 | CHEMBL604764)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CCCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,10-11,13,15,17-18,21,27-29H,3,5-6,8-9H2,(H,22,23,24)/t13?,15-,17-,18-,21?/m1/s1
Affinity DataKi:  92nMAssay Description:Binding affinity towards adenosine A2 receptorMore data for this Ligand-Target Pair