BindingDB logo
myBDB logout

BDBM191847 US9187428, 75

SMILES: CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1

InChI Key: InChIKey=CUTIHBIGUWEKQJ-UHFFFAOYSA-N

Data: 3 EC50

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 = 191847   
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


(Homo sapiens (human))
BDBM191847
PNG
(US9187428, 75)
Show SMILES CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/an/an/a 0.200n/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93Q4
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM191847
PNG
(US9187428, 75)
Show SMILES CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/an/an/a 175n/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93Q4
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM191847
PNG
(US9187428, 75)
Show SMILES CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/an/an/a 1.01E+3n/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93Q4
More data for this
Ligand-Target Pair