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BDBM191064 US9181253, 126

SMILES: O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc12

InChI Key: InChIKey=JTESUQCWWMOESR-XFFUPTALSA-N

Data: 2 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 2 hits for monomerid = 191064   
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))
BDBM191064
PNG
(US9181253, 126)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc12
Show InChI InChI=1S/C18H16ClF2N5O2/c19-17-24-15(22-6-8-3-9(20)1-2-11(8)21)13-16(25-17)26(7-23-13)18-4-10(18)14(28)12(27)5-18/h1-3,7,10,12,14,27-28H,4-6H2,(H,22,24,25)/t10-,12-,14+,18-/m0/s1
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
16.5 -10.6n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM191064
PNG
(US9181253, 126)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc12
Show InChI InChI=1S/C18H16ClF2N5O2/c19-17-24-15(22-6-8-3-9(20)1-2-11(8)21)13-16(25-17)26(7-23-13)18-4-10(18)14(28)12(27)5-18/h1-3,7,10,12,14,27-28H,4-6H2,(H,22,24,25)/t10-,12-,14+,18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
1.26E+3 -8.04n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair