BDBM50455625 CHEMBL2111718

SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1

InChI Key InChIKey=AMJHXTWLUCVTRC-SFHVURJKSA-N

Data  4 KI

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50455625   

TargetAdenosine receptor A1(Rattus norvegicus (rat))
Marion Merrell Dow Research Institute

Curated by ChEMBL
LigandPNGBDBM50455625(CHEMBL2111718)
Show SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(16-29)14-17-9-5-3-6-10-17)20-15-24-28(22(20)27-23)19-11-7-4-8-12-19/h3-12,15,18,29H,2,13-14,16H2,1H3,(H,25,26,27)/t18-/m0/s1
Affinity DataKi:  350nMAssay Description:Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysisMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a/A2b(Rattus norvegicus)
Marion Merrell Dow Research Institute

Curated by ChEMBL
LigandPNGBDBM50455625(CHEMBL2111718)
Show SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(16-29)14-17-9-5-3-6-10-17)20-15-24-28(22(20)27-23)19-11-7-4-8-12-19/h3-12,15,18,29H,2,13-14,16H2,1H3,(H,25,26,27)/t18-/m0/s1
Affinity DataKi:  370nMAssay Description:Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
Marion Merrell Dow Research Institute

Curated by ChEMBL
LigandPNGBDBM50455625(CHEMBL2111718)
Show SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(16-29)14-17-9-5-3-6-10-17)20-15-24-28(22(20)27-23)19-11-7-4-8-12-19/h3-12,15,18,29H,2,13-14,16H2,1H3,(H,25,26,27)/t18-/m0/s1
Affinity DataKi:  1.60E+3nMAssay Description:Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a/A2b(Rattus norvegicus)
Marion Merrell Dow Research Institute

Curated by ChEMBL
LigandPNGBDBM50455625(CHEMBL2111718)
Show SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(16-29)14-17-9-5-3-6-10-17)20-15-24-28(22(20)27-23)19-11-7-4-8-12-19/h3-12,15,18,29H,2,13-14,16H2,1H3,(H,25,26,27)/t18-/m0/s1
Affinity DataKi:  4.20E+3nMAssay Description:Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assayMore data for this Ligand-Target Pair