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4 similar compounds to monomer 191873

Compile data set for download or QSAR
Wt: 429.4
BDBM191800
Wt: 385.4
BDBM191805
Wt: 414.4
BDBM191838
Wt: 477.5
BDBM191868

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 191800,191805,191838,191868   
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))
BDBM191800
PNG
(US9187428, 28)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30)
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US Patent
n/an/an/an/a 0.400n/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))
BDBM191805
PNG
(US9187428, 33)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h1-9H,12H2,(H2,24,26)(H2,25,27)
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US Patent
n/an/an/an/a 0.300n/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))
BDBM191838
PNG
(US9187428, 66)
Show SMILES OCCNC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H18N4O2S/c24-12-19-14-27-23(20(13-25)21(19)17-6-2-1-3-7-17)30-15-16-5-4-8-18(11-16)22(29)26-9-10-28/h1-8,11,14,28H,9-10,15H2,(H,26,29)
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n/an/an/an/a 1.30n/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))
BDBM191868
PNG
(US9187428, 96)
Show SMILES Nc1nc(SCc2cccc(c2)C(=O)NC[C@@H](O)CO)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/m1/s1
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n/an/an/an/a 0.400n/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))
BDBM191800
PNG
(US9187428, 28)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30)
PDB
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US Patent
n/an/an/an/a 1.64E+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))
BDBM191868
PNG
(US9187428, 96)
Show SMILES Nc1nc(SCc2cccc(c2)C(=O)NC[C@@H](O)CO)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/m1/s1
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n/an/an/an/a 204n/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))
BDBM191838
PNG
(US9187428, 66)
Show SMILES OCCNC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H18N4O2S/c24-12-19-14-27-23(20(13-25)21(19)17-6-2-1-3-7-17)30-15-16-5-4-8-18(11-16)22(29)26-9-10-28/h1-8,11,14,28H,9-10,15H2,(H,26,29)
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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))
BDBM191868
PNG
(US9187428, 96)
Show SMILES Nc1nc(SCc2cccc(c2)C(=O)NC[C@@H](O)CO)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/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 A2b


(Homo sapiens (Human))
BDBM191800
PNG
(US9187428, 28)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30)
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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))
BDBM191805
PNG
(US9187428, 33)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h1-9H,12H2,(H2,24,26)(H2,25,27)
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n/an/an/an/a 3.90n/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))
BDBM191838
PNG
(US9187428, 66)
Show SMILES OCCNC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H18N4O2S/c24-12-19-14-27-23(20(13-25)21(19)17-6-2-1-3-7-17)30-15-16-5-4-8-18(11-16)22(29)26-9-10-28/h1-8,11,14,28H,9-10,15H2,(H,26,29)
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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))
BDBM191805
PNG
(US9187428, 33)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h1-9H,12H2,(H2,24,26)(H2,25,27)
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n/an/an/an/a 117n/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