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7 similar compounds to monomer 191805

Compile data set for download or QSAR
Wt: 429.4
BDBM191800
Wt: 404.4
BDBM191786
Wt: 459.5
BDBM191832
Wt: 370.4
BDBM191837
Wt: 477.5
BDBM191868
Wt: 459.5
BDBM191871
Wt: 428.5
BDBM191873

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 191800,191786,191832,191837,191868,191871,191873   
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))
BDBM191786
PNG
(US9187428, 14)
Show SMILES Nc1nc(SCc2cccc(c2)C(O)=O)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C21H13FN4O2S/c22-15-6-4-13(5-7-15)18-16(9-23)19(25)26-20(17(18)10-24)29-11-12-2-1-3-14(8-12)21(27)28/h1-8H,11H2,(H2,25,26)(H,27,28)
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n/an/an/an/a 3.5n/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 A2b


(Homo sapiens (Human))
BDBM191873
PNG
(US9187428, 101)
Show SMILES NCCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30)
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n/an/an/an/a 163n/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))
BDBM191832
PNG
(US9187428, 60)
Show SMILES CC(Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31)
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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 A1


(Homo sapiens (Human))
BDBM191837
PNG
(US9187428, 65)
Show SMILES NC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H14N4OS/c22-10-17-12-25-21(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)20(24)26/h1-9,12H,13H2,(H2,24,26)
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n/an/an/an/a 3.30n/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 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
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n/an/an/an/a 0.900n/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))
BDBM191873
PNG
(US9187428, 101)
Show SMILES NCCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30)
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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))
BDBM191786
PNG
(US9187428, 14)
Show SMILES Nc1nc(SCc2cccc(c2)C(O)=O)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C21H13FN4O2S/c22-15-6-4-13(5-7-15)18-16(9-23)19(25)26-20(17(18)10-24)29-11-12-2-1-3-14(8-12)21(27)28/h1-8H,11H2,(H2,25,26)(H,27,28)
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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))
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 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 A2


(Homo sapiens (Human))
BDBM191832
PNG
(US9187428, 60)
Show SMILES CC(Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31)
PDB
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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))
BDBM191837
PNG
(US9187428, 65)
Show SMILES NC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H14N4OS/c22-10-17-12-25-21(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)20(24)26/h1-9,12H,13H2,(H2,24,26)
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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 A2


(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
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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))
BDBM191873
PNG
(US9187428, 101)
Show SMILES NCCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30)
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n/an/an/an/a 440n/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))
BDBM191786
PNG
(US9187428, 14)
Show SMILES Nc1nc(SCc2cccc(c2)C(O)=O)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C21H13FN4O2S/c22-15-6-4-13(5-7-15)18-16(9-23)19(25)26-20(17(18)10-24)29-11-12-2-1-3-14(8-12)21(27)28/h1-8H,11H2,(H2,25,26)(H,27,28)
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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))
BDBM191832
PNG
(US9187428, 60)
Show SMILES CC(Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31)
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n/an/an/an/a 1.44E+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))
BDBM191837
PNG
(US9187428, 65)
Show SMILES NC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H14N4OS/c22-10-17-12-25-21(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)20(24)26/h1-9,12H,13H2,(H2,24,26)
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n/an/an/an/a 571n/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 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
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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 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)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

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