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BDBM50004714 (S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imidazo[1,2-c]pyrazolo[4,3-e]pyrimidine::2-Benzyl-6-phenyl-4-propoxy-2,6-dihydro-3H-1,3a,5,6,7-pentaaza-as-indacene::CHEMBL110426

SMILES: CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12

InChI Key: InChIKey=IVSSCLNOPSKRLX-SFHVURJKSA-N

Data: 4 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 4 hits for monomerid = 50004714   
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 A1


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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Article
PubMed
9.40E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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Article
PubMed
3.30E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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Article
PubMed
3.30E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair