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Compile Data Set for Download or QSAR

Found 381 hits of ec50 data for polymerid = 2129,49000138   
Target
(Institution)
LigandTarget
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))
BDBM191818
PNG
(US9187428, 46)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OS(=O)(=O)N(C)C)cc3)c2C#N)ccn1
Show InChI InChI=1S/C23H21N7O4S2/c1-27-22(31)19-10-14(8-9-28-19)13-35-23-18(12-25)20(17(11-24)21(26)29-23)15-4-6-16(7-5-15)34-36(32,33)30(2)3/h4-10H,13H2,1-3H3,(H2,26,29)(H,27,31)
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n/an/an/an/a 0.0400n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191826
PNG
(US9187428, 54)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCN)cc3)c2C#N)ccn1
Show InChI InChI=1S/C23H21N7O2S/c1-28-22(31)19-10-14(6-8-29-19)13-33-23-18(12-26)20(17(11-25)21(27)30-23)15-2-4-16(5-3-15)32-9-7-24/h2-6,8,10H,7,9,13,24H2,1H3,(H2,27,30)(H,28,31)
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n/an/an/an/a 0.0400n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191778
PNG
(US9187428, 6)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc4OCCOc4c3)c2C#N)ccn1
Show InChI InChI=1S/C23H18N6O3S/c1-27-22(30)17-8-13(4-5-28-17)12-33-23-16(11-25)20(15(10-24)21(26)29-23)14-2-3-18-19(9-14)32-7-6-31-18/h2-5,8-9H,6-7,12H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.0600n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191785
PNG
(US9187428, 13)
Show SMILES Nc1nc(SCc2ccnc(c2)C(=O)NC2CC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C23H18N6OS/c24-11-17-20(15-4-2-1-3-5-15)18(12-25)23(29-21(17)26)31-13-14-8-9-27-19(10-14)22(30)28-16-6-7-16/h1-5,8-10,16H,6-7,13H2,(H2,26,29)(H,28,30)
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n/an/an/an/a 0.0800n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191850
PNG
(US9187428, 78)
Show SMILES CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OCCO)nc3)c2C#N)ccn1
Show InChI InChI=1S/C24H23N7O4S/c1-27-23(34)19-10-15(4-5-28-19)14-36-24-18(12-26)21(17(11-25)22(31-24)29-6-7-32)16-2-3-20(30-13-16)35-9-8-33/h2-5,10,13,32-33H,6-9,14H2,1H3,(H,27,34)(H,29,31)
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n/an/an/an/a 0.100n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM50003646
PNG
(CHEMBL3235279)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
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PubMed
n/an/an/an/a 0.100n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor (unknown origin) expressed in CHO cells assessed as increase in intracellular cAMP level by RIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191779
PNG
(US9187428, 7)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCC(C)(C)O)cc3)c2C#N)ccn1
Show InChI InChI=1S/C25H24N6O3S/c1-25(2,33)14-34-17-6-4-16(5-7-17)21-18(11-26)22(28)31-24(19(21)12-27)35-13-15-8-9-30-20(10-15)23(32)29-3/h4-10,33H,13-14H2,1-3H3,(H2,28,31)(H,29,32)
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n/an/an/an/a 0.100n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 0.190n/an/an/an/a


TBA

Assay Description
Compound was evaluated for the Adenosine A1 receptor agonist potency.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191798
PNG
(US9187428, 26)
Show SMILES CCOc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2ccnc(c2)C(=O)NC)c1C#N
Show InChI InChI=1S/C23H20N6O2S/c1-3-31-16-6-4-15(5-7-16)20-17(11-24)21(26)29-23(18(20)12-25)32-13-14-8-9-28-19(10-14)22(30)27-2/h4-10H,3,13H2,1-2H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.200n/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)

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=1/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-/s2
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n/an/an/an/a 0.200n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191775
PNG
(US9187428, 3)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C22H18N6O2S/c1-26-21(29)18-9-13(7-8-27-18)12-31-22-17(11-24)19(16(10-23)20(25)28-22)14-3-5-15(30-2)6-4-14/h3-9H,12H2,1-2H3,(H2,25,28)(H,26,29)
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n/an/an/an/a 0.200n/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)

More data for this
Ligand-Target Pair
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)
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n/an/an/an/a 0.200n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191855
PNG
(US9187428, 83)
Show SMILES CNC(=O)c1cc(CSc2nc(NC[C@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1/C24H22N6O3S/c1-27-23(33)20-9-15(7-8-28-20)14-34-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(30-24)29-12-17(32)13-31/h2-9,17,31-32H,12-14H2,1H3,(H,27,33)(H,29,30)/t17-/s2
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n/an/an/an/a 0.200n/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)

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=1/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-/s2
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n/an/an/an/a 0.200n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191842
PNG
(US9187428, 70)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H20N6O2S/c1-27-23(32)20-9-15(7-8-28-20)14-33-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(29-24)30-12-17(31)13-30/h2-9,17,31H,12-14H2,1H3,(H,27,32)
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n/an/an/an/a 0.200n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191823
PNG
(US9187428, 51)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cc(F)cc(F)c3)c2C#N)ccn1
Show InChI InChI=1S/C21H14F2N6OS/c1-27-20(30)17-4-11(2-3-28-17)10-31-21-16(9-25)18(15(8-24)19(26)29-21)12-5-13(22)7-14(23)6-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.200n/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)

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/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191799
PNG
(US9187428, 27)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(OC)c3)c2C#N)ccn1
Show InChI InChI=1S/C22H17FN6O2S/c1-27-21(30)17-7-12(5-6-28-17)11-32-22-15(10-25)19(14(9-24)20(26)29-22)13-3-4-16(23)18(8-13)31-2/h3-8H,11H2,1-2H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191870
PNG
(US9187428, 98)
Show SMILES CCNC(=O)c1cccc(CSc2nc(N3CCCC3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
Show InChI InChI=1S/C29H29N5O3S/c1-2-32-28(36)22-7-5-6-20(16-22)19-38-29-25(18-31)26(21-8-10-23(11-9-21)37-15-14-35)24(17-30)27(33-29)34-12-3-4-13-34/h5-11,16,35H,2-4,12-15,19H2,1H3,(H,32,36)
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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191834
PNG
(US9187428, 62)
Show SMILES CNC(=O)c1cccc(c1)C(C)Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1/C25H23N5O3S/c1-15(17-4-3-5-18(12-17)24(32)29-2)34-25-21(14-27)22(20(13-26)23(28)30-25)16-6-8-19(9-7-16)33-11-10-31/h3-9,12,15,31H,10-11H2,1-2H3,(H2,28,30)(H,29,32)
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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191776
PNG
(US9187428, 4 | US9187428, 53)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)ccn1
Show InChI InChI=1S/C21H14F2N6OS/c1-27-20(30)17-6-11(4-5-28-17)10-31-21-14(9-25)18(13(8-24)19(26)29-21)12-2-3-15(22)16(23)7-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191776
PNG
(US9187428, 4 | US9187428, 53)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)ccn1
Show InChI InChI=1S/C21H14F2N6OS/c1-27-20(30)17-6-11(4-5-28-17)10-31-21-14(9-25)18(13(8-24)19(26)29-21)12-2-3-15(22)16(23)7-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191774
PNG
(US9187428, 2)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
Show InChI InChI=1S/C21H15FN6OS/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29)
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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191821
PNG
(US9187428, 49)
Show SMILES CCCOc1cccc(c1)-c1c(C#N)c(N)nc(SCc2ccnc(c2)C(=O)NC)c1C#N
Show InChI InChI=1S/C24H22N6O2S/c1-3-9-32-17-6-4-5-16(11-17)21-18(12-25)22(27)30-24(19(21)13-26)33-14-15-7-8-29-20(10-15)23(31)28-2/h4-8,10-11H,3,9,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/an/an/a 0.300n/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)

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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n/an/an/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191802
PNG
(US9187428, 30)
Show SMILES CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccc(OCCO)cc3)c2C#N)ccn1
Show InChI InChI=1S/C23H19N5O3S/c1-26-22(30)20-10-15(6-7-27-20)14-32-23-19(12-25)21(17(11-24)13-28-23)16-2-4-18(5-3-16)31-9-8-29/h2-7,10,13,29H,8-9,14H2,1H3,(H,26,30)
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n/an/an/an/a 0.400n/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)

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=1/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/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191840
PNG
(US9187428, 68)
Show SMILES Nc1nc(OCc2ccnc(c2)C(=O)NC2CC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C23H18N6O2/c24-11-17-20(15-4-2-1-3-5-15)18(12-25)23(29-21(17)26)31-13-14-8-9-27-19(10-14)22(30)28-16-6-7-16/h1-5,8-10,16H,6-7,13H2,(H2,26,29)(H,28,30)
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n/an/an/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191827
PNG
(US9187428, 55)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCNC(=O)[C@H](C)N)cc3)c2C#N)ccn1
Show InChI InChI=1/C26H26N8O3S/c1-15(29)24(35)33-9-10-37-18-5-3-17(4-6-18)22-19(12-27)23(30)34-26(20(22)13-28)38-14-16-7-8-32-21(11-16)25(36)31-2/h3-8,11,15H,9-10,14,29H2,1-2H3,(H2,30,34)(H,31,36)(H,33,35)/t15-/s2
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n/an/an/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191856
PNG
(US9187428, 84)
Show SMILES CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C24H22N6O3S/c1-27-23(32)20-11-15(7-8-28-20)14-34-24-19(13-26)21(16-3-5-17(33-2)6-4-16)18(12-25)22(30-24)29-9-10-31/h3-8,11,31H,9-10,14H2,1-2H3,(H,27,32)(H,29,30)
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n/an/an/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191816
PNG
(US9187428, 44)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1
Show InChI InChI=1S/C23H20N6O3S/c1-27-22(30)18-8-13(6-7-28-18)12-33-23-17(11-25)20(16(10-24)21(26)29-23)15-5-4-14(31-2)9-19(15)32-3/h4-9H,12H2,1-3H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191804
PNG
(US9187428, 32)
Show SMILES CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C21H15N5OS/c1-24-20(27)18-9-14(7-8-25-18)13-28-21-17(11-23)19(16(10-22)12-26-21)15-5-3-2-4-6-15/h2-9,12H,13H2,1H3,(H,24,27)
PDB

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n/an/an/an/a 0.400n/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)

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)
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n/an/an/an/a 0.400n/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)

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=1/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-/s2
PDB

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n/an/an/an/a 0.400n/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)

More data for this
Ligand-Target Pair
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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n/an/an/an/a 0.5n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191810
PNG
(US9187428, 38)
Show SMILES CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)c1
Show InChI InChI=1S/C21H15F2N5O2S2/c1-32(29,30)28-14-4-2-3-12(7-14)11-31-21-16(10-25)19(15(9-24)20(26)27-21)13-5-6-17(22)18(23)8-13/h2-8,28H,11H2,1H3,(H2,26,27)
PDB

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n/an/an/an/a 0.5n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191801
PNG
(US9187428, 29)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cccc(OCCO)c3)c2C#N)ccn1
Show InChI InChI=1S/C23H20N6O3S/c1-27-22(31)19-9-14(5-6-28-19)13-33-23-18(12-25)20(17(11-24)21(26)29-23)15-3-2-4-16(10-15)32-8-7-30/h2-6,9-10,30H,7-8,13H2,1H3,(H2,26,29)(H,27,31)
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n/an/an/an/a 0.5n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191822
PNG
(US9187428, 50)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(c3)C(F)(F)F)c2C#N)ccn1
Show InChI InChI=1S/C22H14F4N6OS/c1-30-20(33)17-6-11(4-5-31-17)10-34-21-14(9-28)18(13(8-27)19(29)32-21)12-2-3-16(23)15(7-12)22(24,25)26/h2-7H,10H2,1H3,(H2,29,32)(H,30,33)
PDB

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n/an/an/an/a 0.5n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191857
PNG
(US9187428, 85)
Show SMILES O=C(NC1CC1)c1cc(CSc2nc(N3CCCC3)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C27H24N6OS/c28-15-21-24(19-6-2-1-3-7-19)22(16-29)27(32-25(21)33-12-4-5-13-33)35-17-18-10-11-30-23(14-18)26(34)31-20-8-9-20/h1-3,6-7,10-11,14,20H,4-5,8-9,12-13,17H2,(H,31,34)
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n/an/an/an/a 0.5n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191859
PNG
(US9187428, 87)
Show SMILES CNC(=O)c1cc(CSc2nc(NCC(O)C(F)(F)F)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1/C24H19F3N6O2S/c1-30-22(35)18-9-14(7-8-31-18)13-36-23-17(11-29)20(15-5-3-2-4-6-15)16(10-28)21(33-23)32-12-19(34)24(25,26)27/h2-9,19,34H,12-13H2,1H3,(H,30,35)(H,32,33)
PDB

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n/an/an/an/a 0.600n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191860
PNG
(US9187428, 88)
Show SMILES CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccccn3)c2C#N)ccn1
Show InChI InChI=1S/C22H19N7O2S/c1-25-21(31)18-10-14(5-7-27-18)13-32-22-16(12-24)19(17-4-2-3-6-26-17)15(11-23)20(29-22)28-8-9-30/h2-7,10,30H,8-9,13H2,1H3,(H,25,31)(H,28,29)
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n/an/an/an/a 0.700n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191809
PNG
(US9187428, 37)
Show SMILES CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1
Show InChI InChI=1S/C21H16FN5O2S2/c1-31(28,29)27-16-4-2-3-13(9-16)12-30-21-18(11-24)19(17(10-23)20(25)26-21)14-5-7-15(22)8-6-14/h2-9,27H,12H2,1H3,(H2,25,26)
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US Patent
n/an/an/an/a 0.700n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191787
PNG
(US9187428, 15)
Show SMILES OC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H13N3O2S/c22-10-17-12-24-20(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)21(25)26/h1-9,12H,13H2,(H,25,26)
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US Patent
n/an/an/an/a 0.800n/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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM50450457
PNG
(CHEMBL2364570)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CC4CC3C3OC43)ncnc12
Show InChI InChI=1S/C17H21N5O5/c23-3-9-11(24)12(25)17(26-9)22-5-20-10-15(18-4-19-16(10)22)21-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,23-25H,1-3H2,(H,18,19,21)/t6?,7?,8-,9+,11+,12+,13?,14?,17+/m0/s1
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Article
n/an/an/an/a 0.810n/an/an/an/a


TBA

Assay Description
Compound was evaluated for the Adenosine A1 receptor agonist potency.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191865
PNG
(US9187428, 93)
Show SMILES CNC(=O)c1cc(COc2nc(N3CC(O)C3)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H20N6O3/c1-27-23(32)20-9-15(7-8-28-20)14-33-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(29-24)30-12-17(31)13-30/h2-9,17,31H,12-14H2,1H3,(H,27,32)
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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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM191793
PNG
(US9187428, 21)
Show SMILES CNC(=O)c1cc(COc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
Show InChI InChI=1S/C21H15FN6O2/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29)
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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)

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=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM50003647
PNG
(CHEMBL3235280)
Show SMILES CCN(CC)CCN1CCN(CC1)C(=O)CCc1cccc(CSc2nc(N)c(C#N)c(n2)-c2ccc(NC(C)=O)cc2)n1
Show InChI InChI=1S/C32H41N9O2S/c1-4-39(5-2)15-16-40-17-19-41(20-18-40)29(43)14-13-25-7-6-8-27(36-25)22-44-32-37-30(28(21-33)31(34)38-32)24-9-11-26(12-10-24)35-23(3)42/h6-12H,4-5,13-20,22H2,1-3H3,(H,35,42)(H2,34,37,38)
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n/an/an/an/a 1n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by EIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM50451006
PNG
(CHEMBL2112185)
Show SMILES OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(NC3CC4CC3[C@@H]3O[C@H]43)ncnc12
Show InChI InChI=1S/C17H21N5O5/c23-3-9-11(24)12(25)17(26-9)22-5-20-10-15(18-4-19-16(10)22)21-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,23-25H,1-3H2,(H,18,19,21)/t6?,7?,8?,9-,11-,12-,13+,14-,17-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells


Bioorg Med Chem Lett 9: 933-6 (1999)

More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM50003646
PNG
(CHEMBL3235279)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
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n/an/an/an/a 1.10n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay


Eur J Med Chem 101: 681-91 (2015)

More data for this
Ligand-Target Pair
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