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BDBM191871 US9187428, 99

SMILES: NC(=O)c1cccc(CSc2nc(NC[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)c1

InChI Key: InChIKey=NXTIBIHGJTZXGE-GOSISDBHSA-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 = 191871   
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))
BDBM191871
PNG
(US9187428, 99)
Show SMILES NC(=O)c1cccc(CSc2nc(NC[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/m1/s1
PDB

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PC cid
PC sid
UniChem

Similars

n/an/an/an/a 0.900n/an/an/an/a



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))
BDBM191871
PNG
(US9187428, 99)
Show SMILES NC(=O)c1cccc(CSc2nc(NC[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/m1/s1
NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

n/an/an/an/a 3.00E+3n/an/an/an/a



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))
BDBM191871
PNG
(US9187428, 99)
Show SMILES NC(=O)c1cccc(CSc2nc(NC[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/m1/s1
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 3.00E+3n/an/an/an/a



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