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BDBM86761 CAS_35920-39-9::NECA::NSC_448222

SMILES: CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12

InChI Key: InChIKey=JADDQZYHOWSFJD-UHFFFAOYSA-N

Data: 4 KI

PDB links: 5 PDB IDs match this monomer.

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 = 86761   
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 A3


(Homo sapiens (Human))
BDBM86761
PNG
(CAS_35920-39-9 | NECA | NSC_448222)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)
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Article
PubMed
20n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by PDSP Ki Database




Bioorg Med Chem 15: 3235-40 (2007)


Article DOI: 10.1016/j.bmc.2007.02.043
BindingDB Entry DOI: 10.7270/Q28G8J9M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM86761
PNG
(CAS_35920-39-9 | NECA | NSC_448222)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)
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PC sid
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Article
PubMed
73 -9.73n/an/an/an/an/a7.425



UniversitÓ di Napoli Federico II



Assay Description
Aliquots of cell membranes (90 ug) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 5 mM MgCl2, 1 mM EDTA, 2 un...


Chem Biol Drug Des 88: 724-729 (2016)


Article DOI: 10.1111/cbdd.12801
BindingDB Entry DOI: 10.7270/Q25M64JG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM86761
PNG
(CAS_35920-39-9 | NECA | NSC_448222)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)
PDB
MMDB

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Article
PubMed
16 -10.6n/an/an/an/an/a7.425



UniversitÓ di Napoli Federico II



Assay Description
Aliquots of cell membranes (30 ug) were incubated at 25 °C for 90 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mm MgCl2, 2 units/mL ADA, ...


Chem Biol Drug Des 88: 724-729 (2016)


Article DOI: 10.1111/cbdd.12801
BindingDB Entry DOI: 10.7270/Q25M64JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM86761
PNG
(CAS_35920-39-9 | NECA | NSC_448222)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)
PDB

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Article
PubMed
14 -10.7n/an/an/an/an/a7.425



UniversitÓ di Napoli Federico II



Assay Description
Aliquots of cell membranes (30 ug proteins) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mM MgCl2, 2 units/...


Chem Biol Drug Des 88: 724-729 (2016)


Article DOI: 10.1111/cbdd.12801
BindingDB Entry DOI: 10.7270/Q25M64JG
More data for this
Ligand-Target Pair