BindingDB logo
myBDB logout

PubMed code 26356532

Compile data set for download or QSAR
Found 39 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50117215
PNG
(5-Butyl-8-(4-trifluoromethyl-phenyl)-3H-[1,2,4]tri...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.610n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM108255
PNG
(US8609833, 86)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O3/c1-2-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-5-3-4-6-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PubMed
0.970n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
PDB
PubMed
1.60n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor by scintillation spectroscopy


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents

PubMed
1.80n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A3 receptor (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
2n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor (unknown origin)


J Med Chem 59: 788-809 (2016)

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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PubMed
5.90n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50148580
PNG
(CHEMBL3770601)
Show SMILES CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1/C12H18N6O3/c1-2-14-3-6-8(19)9(20)12(21-6)18-5-17-7-10(13)15-4-16-11(7)18/h4-6,8-9,12,14,19-20H,2-3H2,1H3,(H2,13,15,16)/t6-,8-,9-,12-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
14n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-PIA from human recombinant adenosine A1 receptor after 60 mins by gamma counting analysis


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
16n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A3 receptor (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50074225
PNG
(6-Ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-...)
Show SMILES CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show InChI InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
19n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A3 receptor in human NPE cells assessed as inhibition of adenosine-triggered cell shrinkage


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50148580
PNG
(CHEMBL3770601)
Show SMILES CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1/C12H18N6O3/c1-2-14-3-6-8(19)9(20)12(21-6)18-5-17-7-10(13)15-4-16-11(7)18/h4-6,8-9,12,14,19-20H,2-3H2,1H3,(H2,13,15,16)/t6-,8-,9-,12-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
20n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine 2A receptor after 60 mins by gamma counting analysis


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50148580
PNG
(CHEMBL3770601)
Show SMILES CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1/C12H18N6O3/c1-2-14-3-6-8(19)9(20)12(21-6)18-5-17-7-10(13)15-4-16-11(7)18/h4-6,8-9,12,14,19-20H,2-3H2,1H3,(H2,13,15,16)/t6-,8-,9-,12-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
25n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
27n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine 2A receptor after 60 mins by gamma counting analysis


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50148601
PNG
(CHEMBL3771367)
Show SMILES CCOC(=O)C1=C(C)NC(=C(C1C#Cc1ccccc1)C(=O)Oc1ccccc1)c1ccccc1 |c:5,9|
Show InChI InChI=1/C30H25NO4/c1-3-34-29(32)26-21(2)31-28(23-15-9-5-10-16-23)27(30(33)35-24-17-11-6-12-18-24)25(26)20-19-22-13-7-4-8-14-22/h4-18,25,31H,3H2,1-2H3
UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
31n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human brain adenosine A3 receptor expressed in HEK293 cells


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50453216
PNG
(2-(l-hexyn-l-yl)adenosine (8, YT-146) | CHEMBL2113...)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
32n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS2168 from human recombinant adenosine A2A receptor


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50148599
PNG
(CHEMBL3770782)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCCCC#N |r|
Show InChI InChI=1/C17H20N6O4/c18-7-5-3-1-2-4-6-11-21-15(19)12-16(22-11)23(9-20-12)17-14(26)13(25)10(8-24)27-17/h9-10,13-14,17,24-26H,1-3,5,8H2,(H2,19,21,22)/t10-,13-,14-,17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
49n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS2168 from human recombinant adenosine A2A receptor


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents

PubMed
51n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PubMed
67n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50148600
PNG
(CHEMBL3770003)
Show SMILES CCOC(=O)C1=C(C)NC(=C(C1\C=C\c1ccccc1)C(=O)OCC)c1ccccc1 |c:5,9|
Show InChI InChI=1/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21,27H,4-5H2,1-3H3/b17-16+
UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
108n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human brain adenosine A3 receptor expressed in HEK293 cells


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50148580
PNG
(CHEMBL3770601)
Show SMILES CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1/C12H18N6O3/c1-2-14-3-6-8(19)9(20)12(21-6)18-5-17-7-10(13)15-4-16-11(7)18/h4-6,8-9,12,14,19-20H,2-3H2,1H3,(H2,13,15,16)/t6-,8-,9-,12-/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
140n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human adenosine A2B receptor assessed as cAMP accumulation preincubated for 45 mins followed by forskolin addition me...


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50148602
PNG
(CHEMBL3770194)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1/C22H22ClIN6O6/c1-10(31)34-15-16(20(33)25-3)36-21(17(15)35-11(2)32)30-9-27-14-18(28-22(23)29-19(14)30)26-8-12-5-4-6-13(24)7-12/h4-7,9,15-17,21H,8H2,1-3H3,(H,25,33)(H,26,28,29)/t15-,16+,17-,21-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
910n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50148579
PNG
(CHEMBL3770836)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
Show InChI InChI=1/C18H17N3O/c19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16/h1-10,12,17H,11,19H2,(H,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50148579
PNG
(CHEMBL3770836)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
Show InChI InChI=1/C18H17N3O/c19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16/h1-10,12,17H,11,19H2,(H,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.20n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50148578
PNG
(CHEMBL3770730)
Show SMILES NC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
Show InChI InChI=1/C17H15N3O/c18-16(12-4-2-1-3-5-12)17(21)20-15-7-6-14-11-19-9-8-13(14)10-15/h1-11,16H,18H2,(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.5n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM25474
PNG
(JMC516642 Compound 5 | N-{2-[2-(dimethylamino)etho...)
Show SMILES CN(C)CCOc1cc(ccc1NC(=O)C1COc2ccccc2O1)-c1cn[nH]c1
Show InChI InChI=1S/C22H24N4O4/c1-26(2)9-10-28-20-11-15(16-12-23-24-13-16)7-8-17(20)25-22(27)21-14-29-18-5-3-4-6-19(18)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,23,24)(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using STK2 as substrate after 1 hr


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50148578
PNG
(CHEMBL3770730)
Show SMILES NC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
Show InChI InChI=1/C17H15N3O/c18-16(12-4-2-1-3-5-12)17(21)20-15-7-6-14-11-19-9-8-13(14)10-15/h1-11,16H,18H2,(H,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 6n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50087135
PNG
(CHEMBL3426621)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12 |r|
Show InChI InChI=1/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PubMed
n/an/a 19n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50118803
PNG
((2R,3R,4S,5S)-3,4-dihydroxy-2-[6-(3-iodo-benzylami...)
Show SMILES O[C@@H]1[C@H](O)[C@]2(CCNC2=O)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H19IN6O4/c20-11-3-1-2-10(6-11)7-22-15-12-16(24-8-23-15)26(9-25-12)17-13(27)14(28)19(30-17)4-5-21-18(19)29/h1-3,6,8-9,13-14,17,27-28H,4-5,7H2,(H,21,29)(H,22,23,24)/t13-,14+,17-,19+/m1/s1
UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 42n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A3 receptor in human NPE cells assessed as inhibition of adenosine-triggered cell shrinkage


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50087135
PNG
(CHEMBL3426621)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12 |r|
Show InChI InChI=1/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PubMed
n/an/a 51n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM25474
PNG
(JMC516642 Compound 5 | N-{2-[2-(dimethylamino)etho...)
Show SMILES CN(C)CCOc1cc(ccc1NC(=O)C1COc2ccccc2O1)-c1cn[nH]c1
Show InChI InChI=1S/C22H24N4O4/c1-26(2)9-10-28-20-11-15(16-12-23-24-13-16)7-8-17(20)25-22(27)21-14-29-18-5-3-4-6-19(18)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,23,24)(H,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 56n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50148577
PNG
(CHEMBL1994526)
Show SMILES CC(N)C1CCC(CC1)C(=O)Nc1ccncc1 |(2.67,4.62,;1.33,3.85,;,4.62,;1.33,2.31,;,1.54,;;1.33,-.77,;2.67,,;2.67,1.54,;1.33,-2.31,;,-3.08,;2.67,-3.08,;2.67,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;4,-5.39,)|
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 140n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50148577
PNG
(CHEMBL1994526)
Show SMILES CC(N)C1CCC(CC1)C(=O)Nc1ccncc1 |(2.67,4.62,;1.33,3.85,;,4.62,;1.33,2.31,;,1.54,;;1.33,-.77,;2.67,,;2.67,1.54,;1.33,-2.31,;,-3.08,;2.67,-3.08,;2.67,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;4,-5.39,)|
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 200n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

DrugBank
PDB
PubMed
n/an/a 260n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 320n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50148598
PNG
(ATL-313 | DE-112 | EVODENOSON | Evodenoson)
Show SMILES COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)c3n2)CC1 |r|
Show InChI InChI=1/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/an/a 0.700n/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of 2-[2-(4-amino-3-[125I]iodophenyl)ethylamino]adenosine from human recombinant adenosine A2A receptor expressed in HEK293 cells


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
DrugBank
PubMed
n/an/an/an/a 2.35E+4n/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor transfected in CHO cells assessed as changes in cAMP formation in the presence of nitrobenzylthioino...


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009552
PNG
(2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12 |r|
Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 1.30n/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] CGS 21680 from rat hippocampus adenosine A1 receptor


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
DrugBank
PubMed
n/an/an/an/a 290n/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor transfected in CHO cells assessed as changes in cAMP formation in the presence of nitrobenzylthioinos...


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/an/a 310n/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor transfected in CHO cells assessed as changes in cAMP formation in the presence of nitrobenzylthioinos...


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/an/a 730n/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A receptor transfected in CHO cells assessed as changes in cAMP formation in the presence of nitrobenzylthioino...


J Med Chem 59: 788-809 (2016)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%