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3 similar compounds to monomer 191870

Compile data set for download or QSAR
Wt: 529.6
BDBM191866
Wt: 486.5
BDBM191844
Wt: 528.5
BDBM191854

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 191866,191844,191854   
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))
BDBM191844
PNG
(US9187428, 72)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33)
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US Patent
n/an/an/an/a 0.5n/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 A1


(Homo sapiens (Human))
BDBM191854
PNG
(US9187428, 82)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc4OCCOc4c3)c2C#N)ccn1
Show InChI InChI=1S/C27H24N6O4S/c1-30-26(35)21-10-16(4-6-31-21)15-38-27-20(13-29)24(17-2-3-22-23(11-17)37-9-8-36-22)19(12-28)25(32-27)33-7-5-18(34)14-33/h2-4,6,10-11,18,34H,5,7-9,14-15H2,1H3,(H,30,35)/t18-/m1/s1
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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 A1


(Homo sapiens (Human))
BDBM191866
PNG
(US9187428, 94)
Show SMILES CNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
Show InChI InChI=1S/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/m1/s1
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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 A2


(Homo sapiens (Human))
BDBM191844
PNG
(US9187428, 72)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33)
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n/an/an/an/a 3.00E+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
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM191866
PNG
(US9187428, 94)
Show SMILES CNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
Show InChI InChI=1S/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/m1/s1
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n/an/an/an/a 3.00E+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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM191866
PNG
(US9187428, 94)
Show SMILES CNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
Show InChI InChI=1S/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/m1/s1
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US Patent
n/an/an/an/a 3.00E+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
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM191844
PNG
(US9187428, 72)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33)
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n/an/an/an/a 3.00E+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
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM191854
PNG
(US9187428, 82)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc4OCCOc4c3)c2C#N)ccn1
Show InChI InChI=1S/C27H24N6O4S/c1-30-26(35)21-10-16(4-6-31-21)15-38-27-20(13-29)24(17-2-3-22-23(11-17)37-9-8-36-22)19(12-28)25(32-27)33-7-5-18(34)14-33/h2-4,6,10-11,18,34H,5,7-9,14-15H2,1H3,(H,30,35)/t18-/m1/s1
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US Patent
n/an/an/an/a 3.00E+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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM191854
PNG
(US9187428, 82)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc4OCCOc4c3)c2C#N)ccn1
Show InChI InChI=1S/C27H24N6O4S/c1-30-26(35)21-10-16(4-6-31-21)15-38-27-20(13-29)24(17-2-3-22-23(11-17)37-9-8-36-22)19(12-28)25(32-27)33-7-5-18(34)14-33/h2-4,6,10-11,18,34H,5,7-9,14-15H2,1H3,(H,30,35)/t18-/m1/s1
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n/an/an/an/a 1.98E+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