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BDBM50118806 CHEMBL342926::{5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3-oxa-tricyclo[4.1.0.0*2,4*]hept-1-yl}-methanol

SMILES: OCC12CC1C(C1OC21)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12

InChI Key: InChIKey=ZOFNWUWNUYEKIR-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50118806   
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))
BDBM50118806
PNG
(CHEMBL342926 | {5-[2-Chloro-6-(3-iodo-benzylamino)...)
Show SMILES OCC12CC1C(C1OC21)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H17ClIN5O2/c20-18-24-16(22-6-9-2-1-3-10(21)4-9)12-17(25-18)26(8-23-12)13-11-5-19(11,7-27)15-14(13)28-15/h1-4,8,11,13-15,27H,5-7H2,(H,22,24,25)
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PC cid
PC sid
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Article
PubMed
490n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)


J Med Chem 45: 4471-84 (2002)


Article DOI: 10.1021/jm020211+
BindingDB Entry DOI: 10.7270/Q2P84CMQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118806
PNG
(CHEMBL342926 | {5-[2-Chloro-6-(3-iodo-benzylamino)...)
Show SMILES OCC12CC1C(C1OC21)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H17ClIN5O2/c20-18-24-16(22-6-9-2-1-3-10(21)4-9)12-17(25-18)26(8-23-12)13-11-5-19(11,7-27)15-14(13)28-15/h1-4,8,11,13-15,27H,5-7H2,(H,22,24,25)
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UniChem

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Article
PubMed
572n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity for human Adenosine A3 receptor expressed in CHO cell


J Med Chem 45: 4471-84 (2002)


Article DOI: 10.1021/jm020211+
BindingDB Entry DOI: 10.7270/Q2P84CMQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118806
PNG
(CHEMBL342926 | {5-[2-Chloro-6-(3-iodo-benzylamino)...)
Show SMILES OCC12CC1C(C1OC21)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H17ClIN5O2/c20-18-24-16(22-6-9-2-1-3-10(21)4-9)12-17(25-18)26(8-23-12)13-11-5-19(11,7-27)15-14(13)28-15/h1-4,8,11,13-15,27H,5-7H2,(H,22,24,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
584n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A3 receptor wild type


J Med Chem 45: 4471-84 (2002)


Article DOI: 10.1021/jm020211+
BindingDB Entry DOI: 10.7270/Q2P84CMQ
More data for this
Ligand-Target Pair