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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine A2 receptor' and Ligand = 'BDBM50085667'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50085667
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-{6-[(naphthalen-1-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)ncnc12
Show InChI InChI=1S/C21H21N5O4/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/h1-7,10-11,15,17-18,21,27-29H,8-9H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
PDB

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PC cid
PC sid
UniChem
PubMed
9.10n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 31: 271-3 (1988)


BindingDB Entry DOI: 10.7270/Q23R0TFW
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50085667
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-{6-[(naphthalen-1-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)ncnc12
Show InChI InChI=1S/C21H21N5O4/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/h1-7,10-11,15,17-18,21,27-29H,8-9H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
9.40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 31: 1282-5 (1988)


BindingDB Entry DOI: 10.7270/Q2KK9CCN
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50085667
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-{6-[(naphthalen-1-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)ncnc12
Show InChI InChI=1S/C21H21N5O4/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/h1-7,10-11,15,17-18,21,27-29H,8-9H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
9.40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 34: 1043-9 (1991)


BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair