BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 92 hits Enz. Inhib. hit(s) with all data for entry = 50045388   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059885
PNG
(CHEMBL3394256)
Show SMILES [O-]C(=O)C(F)(F)F.CCC[NH+](CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C36H44N10O4.C2HF3O2/c1-2-19-45(21-16-26-7-3-8-29-28(26)24-32(48)40-29)20-6-17-38-31(47)10-5-22-49-27-13-11-25(12-14-27)15-18-39-35-42-34(37)46-36(43-35)41-33(44-46)30-9-4-23-50-30;3-2(4,5)1(6)7/h3-4,7-9,11-14,23H,2,5-6,10,15-22,24H2,1H3,(H,38,47)(H,40,48)(H3,37,39,41,42,43,44);(H,6,7)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059885
PNG
(CHEMBL3394256)
Show SMILES [O-]C(=O)C(F)(F)F.CCC[NH+](CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C36H44N10O4.C2HF3O2/c1-2-19-45(21-16-26-7-3-8-29-28(26)24-32(48)40-29)20-6-17-38-31(47)10-5-22-49-27-13-11-25(12-14-27)15-18-39-35-42-34(37)46-36(43-35)41-33(44-46)30-9-4-23-50-30;3-2(4,5)1(6)7/h3-4,7-9,11-14,23H,2,5-6,10,15-22,24H2,1H3,(H,38,47)(H,40,48)(H3,37,39,41,42,43,44);(H,6,7)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059840
PNG
(CHEMBL3394263)
Show SMILES CCCN(CCc1cccc2NC(=O)Cc12)c1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C21H22N8O2/c1-2-9-28(10-8-13-5-3-6-15-14(13)12-17(30)23-15)20-25-19(22)29-21(26-20)24-18(27-29)16-7-4-11-31-16/h3-7,11H,2,8-10,12H2,1H3,(H,23,30)(H2,22,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059840
PNG
(CHEMBL3394263)
Show SMILES CCCN(CCc1cccc2NC(=O)Cc12)c1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C21H22N8O2/c1-2-9-28(10-8-13-5-3-6-15-14(13)12-17(30)23-15)20-25-19(22)29-21(26-20)24-18(27-29)16-7-4-11-31-16/h3-7,11H,2,8-10,12H2,1H3,(H,23,30)(H2,22,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059796
PNG
(CHEMBL3394253)
Show SMILES CCCN(CCCNC(=O)CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C37H44N10O5/c1-2-20-46(22-17-26-7-3-8-29-28(26)24-32(49)41-29)21-6-18-39-31(48)10-4-11-33(50)52-27-14-12-25(13-15-27)16-19-40-36-43-35(38)47-37(44-36)42-34(45-47)30-9-5-23-51-30/h3,5,7-9,12-15,23H,2,4,6,10-11,16-22,24H2,1H3,(H,39,48)(H,41,49)(H3,38,40,42,43,44,45)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059796
PNG
(CHEMBL3394253)
Show SMILES CCCN(CCCNC(=O)CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C37H44N10O5/c1-2-20-46(22-17-26-7-3-8-29-28(26)24-32(49)41-29)21-6-18-39-31(48)10-4-11-33(50)52-27-14-12-25(13-15-27)16-19-40-36-43-35(38)47-37(44-36)42-34(45-47)30-9-5-23-51-30/h3,5,7-9,12-15,23H,2,4,6,10-11,16-22,24H2,1H3,(H,39,48)(H,41,49)(H3,38,40,42,43,44,45)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059883
PNG
(CHEMBL3394258)
Show SMILES CCCN(CCCNC(=O)CCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C44H59N11O5/c1-2-26-54(28-22-33-12-8-13-36-35(33)31-40(58)49-36)27-11-24-47-38(56)15-6-4-3-5-7-23-46-39(57)16-10-29-59-34-19-17-32(18-20-34)21-25-48-43-51-42(45)55-44(52-43)50-41(53-55)37-14-9-30-60-37/h8-9,12-14,17-20,30H,2-7,10-11,15-16,21-29,31H2,1H3,(H,46,57)(H,47,56)(H,49,58)(H3,45,48,50,51,52,53)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059883
PNG
(CHEMBL3394258)
Show SMILES CCCN(CCCNC(=O)CCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C44H59N11O5/c1-2-26-54(28-22-33-12-8-13-36-35(33)31-40(58)49-36)27-11-24-47-38(56)15-6-4-3-5-7-23-46-39(57)16-10-29-59-34-19-17-32(18-20-34)21-25-48-43-51-42(45)55-44(52-43)50-41(53-55)37-14-9-30-60-37/h8-9,12-14,17-20,30H,2-7,10-11,15-16,21-29,31H2,1H3,(H,46,57)(H,47,56)(H,49,58)(H3,45,48,50,51,52,53)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059799
PNG
(CHEMBL3394276)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN(CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C22H23N9O2/c23-20-26-21(27-22-25-19(28-31(20)22)17-5-2-12-33-17)30-10-8-29(9-11-30)7-6-14-3-1-4-16-15(14)13-18(32)24-16/h1-5,12H,6-11,13H2,(H,24,32)(H2,23,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059799
PNG
(CHEMBL3394276)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN(CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C22H23N9O2/c23-20-26-21(27-22-25-19(28-31(20)22)17-5-2-12-33-17)30-10-8-29(9-11-30)7-6-14-3-1-4-16-15(14)13-18(32)24-16/h1-5,12H,6-11,13H2,(H,24,32)(H2,23,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059886
PNG
(CHEMBL3394255)
Show SMILES CCCN(CCCNC(=O)COc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C34H40N10O4/c1-2-17-43(19-14-24-6-3-7-27-26(24)21-29(45)38-27)18-5-15-36-30(46)22-48-25-11-9-23(10-12-25)13-16-37-33-40-32(35)44-34(41-33)39-31(42-44)28-8-4-20-47-28/h3-4,6-12,20H,2,5,13-19,21-22H2,1H3,(H,36,46)(H,38,45)(H3,35,37,39,40,41,42)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 63n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059886
PNG
(CHEMBL3394255)
Show SMILES CCCN(CCCNC(=O)COc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C34H40N10O4/c1-2-17-43(19-14-24-6-3-7-27-26(24)21-29(45)38-27)18-5-15-36-30(46)22-48-25-11-9-23(10-12-25)13-16-37-33-40-32(35)44-34(41-33)39-31(42-44)28-8-4-20-47-28/h3-4,6-12,20H,2,5,13-19,21-22H2,1H3,(H,36,46)(H,38,45)(H3,35,37,39,40,41,42)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 63n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059884
PNG
(CHEMBL3394257)
Show SMILES CCCN(CCCNC(=O)CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C40H51N11O5/c1-2-22-50(24-18-29-8-3-9-32-31(29)27-36(54)45-32)23-7-20-43-34(52)11-4-19-42-35(53)12-6-25-55-30-15-13-28(14-16-30)17-21-44-39-47-38(41)51-40(48-39)46-37(49-51)33-10-5-26-56-33/h3,5,8-10,13-16,26H,2,4,6-7,11-12,17-25,27H2,1H3,(H,42,53)(H,43,52)(H,45,54)(H3,41,44,46,47,48,49)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059884
PNG
(CHEMBL3394257)
Show SMILES CCCN(CCCNC(=O)CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C40H51N11O5/c1-2-22-50(24-18-29-8-3-9-32-31(29)27-36(54)45-32)23-7-20-43-34(52)11-4-19-42-35(53)12-6-25-55-30-15-13-28(14-16-30)17-21-44-39-47-38(41)51-40(48-39)46-37(49-51)33-10-5-26-56-33/h3,5,8-10,13-16,26H,2,4,6-7,11-12,17-25,27H2,1H3,(H,42,53)(H,43,52)(H,45,54)(H3,41,44,46,47,48,49)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059848
PNG
(CHEMBL3394262)
Show SMILES OC=O.CCCN(CCCNc1nc(Oc2ccc(CCNc3nc(N)n4nc(nc4n3)-c3ccco3)cc2)nc(n1)N1CCOCC1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C39H46N14O4.CH2O2/c1-2-17-51(19-14-27-6-3-7-30-29(27)25-32(54)43-30)18-5-15-41-36-46-37(52-20-23-55-24-21-52)49-39(48-36)57-28-11-9-26(10-12-28)13-16-42-35-45-34(40)53-38(47-35)44-33(50-53)31-8-4-22-56-31;2-1-3/h3-4,6-12,22H,2,5,13-21,23-25H2,1H3,(H,43,54)(H,41,46,48,49)(H3,40,42,44,45,47,50);1H,(H,2,3)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059848
PNG
(CHEMBL3394262)
Show SMILES OC=O.CCCN(CCCNc1nc(Oc2ccc(CCNc3nc(N)n4nc(nc4n3)-c3ccco3)cc2)nc(n1)N1CCOCC1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C39H46N14O4.CH2O2/c1-2-17-51(19-14-27-6-3-7-30-29(27)25-32(54)43-30)18-5-15-41-36-46-37(52-20-23-55-24-21-52)49-39(48-36)57-28-11-9-26(10-12-28)13-16-42-35-45-34(40)53-38(47-35)44-33(50-53)31-8-4-22-56-31;2-1-3/h3-4,6-12,22H,2,5,13-21,23-25H2,1H3,(H,43,54)(H,41,46,48,49)(H3,40,42,44,45,47,50);1H,(H,2,3)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059853
PNG
(CHEMBL3394261)
Show SMILES Nc1nc(NCCc2ccc(Oc3nc(Cl)nc(n3)N3CCOCC3)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H22ClN11O3/c24-18-28-21(34-9-12-36-13-10-34)32-23(29-18)38-15-5-3-14(4-6-15)7-8-26-20-30-19(25)35-22(31-20)27-17(33-35)16-2-1-11-37-16/h1-6,11H,7-10,12-13H2,(H3,25,26,27,30,31,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 135n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059853
PNG
(CHEMBL3394261)
Show SMILES Nc1nc(NCCc2ccc(Oc3nc(Cl)nc(n3)N3CCOCC3)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H22ClN11O3/c24-18-28-21(34-9-12-36-13-10-34)32-23(29-18)38-15-5-3-14(4-6-15)7-8-26-20-30-19(25)35-22(31-20)27-17(33-35)16-2-1-11-37-16/h1-6,11H,7-10,12-13H2,(H3,25,26,27,30,31,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 135n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059872
PNG
(CHEMBL3394260)
Show SMILES COC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C33H46N8O5/c1-44-29(43)15-9-7-5-3-2-4-6-8-10-21-35-28(42)14-12-23-45-26-18-16-25(17-19-26)20-22-36-32-38-31(34)41-33(39-32)37-30(40-41)27-13-11-24-46-27/h11,13,16-19,24H,2-10,12,14-15,20-23H2,1H3,(H,35,42)(H3,34,36,37,38,39,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 437n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059872
PNG
(CHEMBL3394260)
Show SMILES COC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C33H46N8O5/c1-44-29(43)15-9-7-5-3-2-4-6-8-10-21-35-28(42)14-12-23-45-26-18-16-25(17-19-26)20-22-36-32-38-31(34)41-33(39-32)37-30(40-41)27-13-11-24-46-27/h11,13,16-19,24H,2-10,12,14-15,20-23H2,1H3,(H,35,42)(H3,34,36,37,38,39,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 437n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059835
PNG
(CHEMBL3394265)
Show SMILES CCCN(CCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C24H29N9O2/c1-2-11-32(13-9-16-6-3-7-18-17(16)15-20(34)27-18)12-5-10-26-23-29-22(25)33-24(30-23)28-21(31-33)19-8-4-14-35-19/h3-4,6-8,14H,2,5,9-13,15H2,1H3,(H,27,34)(H3,25,26,28,29,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 912n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059835
PNG
(CHEMBL3394265)
Show SMILES CCCN(CCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C24H29N9O2/c1-2-11-32(13-9-16-6-3-7-18-17(16)15-20(34)27-18)12-5-10-26-23-29-22(25)33-24(30-23)28-21(31-33)19-8-4-14-35-19/h3-4,6-8,14H,2,5,9-13,15H2,1H3,(H,27,34)(H3,25,26,28,29,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 912n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059882
PNG
(CHEMBL3394259)
Show SMILES CCC[NH+](CCCNC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C48H67N11O5/c1-2-30-58(32-26-37-16-12-17-40-39(37)35-44(62)53-40)31-15-28-51-42(60)19-10-8-6-4-3-5-7-9-11-27-50-43(61)20-14-33-63-38-23-21-36(22-24-38)25-29-52-47-55-46(49)59-48(56-47)54-45(57-59)41-18-13-34-64-41/h12-13,16-18,21-24,34H,2-11,14-15,19-20,25-33,35H2,1H3,(H,50,61)(H,51,60)(H,53,62)(H3,49,52,54,55,56,57)/p+1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.07E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059882
PNG
(CHEMBL3394259)
Show SMILES CCC[NH+](CCCNC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)-c2ccco2)cc1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C48H67N11O5/c1-2-30-58(32-26-37-16-12-17-40-39(37)35-44(62)53-40)31-15-28-51-42(60)19-10-8-6-4-3-5-7-9-11-27-50-43(61)20-14-33-63-38-23-21-36(22-24-38)25-29-52-47-55-46(49)59-48(56-47)54-45(57-59)41-18-13-34-64-41/h12-13,16-18,21-24,34H,2-11,14-15,19-20,25-33,35H2,1H3,(H,50,61)(H,51,60)(H,53,62)(H3,49,52,54,55,56,57)/p+1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.07E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059836
PNG
(CHEMBL3394264)
Show SMILES CN(CCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C22H25N9O2/c1-30(11-8-14-5-2-6-16-15(14)13-18(32)25-16)10-4-9-24-21-27-20(23)31-22(28-21)26-19(29-31)17-7-3-12-33-17/h2-3,5-7,12H,4,8-11,13H2,1H3,(H,25,32)(H3,23,24,26,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059836
PNG
(CHEMBL3394264)
Show SMILES CN(CCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C22H25N9O2/c1-30(11-8-14-5-2-6-16-15(14)13-18(32)25-16)10-4-9-24-21-27-20(23)31-22(28-21)26-19(29-31)17-7-3-12-33-17/h2-3,5-7,12H,4,8-11,13H2,1H3,(H,25,32)(H3,23,24,26,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059798
PNG
(CHEMBL3394277)
Show SMILES [O-]C(=O)C(F)(F)F.Nc1nc(nc2nc(nn12)-c1ccco1)N1CCC[NH+](CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C23H25N9O2.C2HF3O2/c24-21-27-22(28-23-26-20(29-32(21)23)18-6-2-13-34-18)31-9-3-8-30(11-12-31)10-7-15-4-1-5-17-16(15)14-19(33)25-17;3-2(4,5)1(6)7/h1-2,4-6,13H,3,7-12,14H2,(H,25,33)(H2,24,26,27,28,29);(H,6,7)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059798
PNG
(CHEMBL3394277)
Show SMILES [O-]C(=O)C(F)(F)F.Nc1nc(nc2nc(nn12)-c1ccco1)N1CCC[NH+](CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C23H25N9O2.C2HF3O2/c24-21-27-22(28-23-26-20(29-32(21)23)18-6-2-13-34-18)31-9-3-8-30(11-12-31)10-7-15-4-1-5-17-16(15)14-19(33)25-17;3-2(4,5)1(6)7/h1-2,4-6,13H,3,7-12,14H2,(H,25,33)(H2,24,26,27,28,29);(H,6,7)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059806
PNG
(CHEMBL3394271)
Show SMILES Nc1nc(NC2CCN(CCc3cccc4NC(=O)Cc34)CC2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H25N9O2/c24-21-28-22(29-23-27-20(30-32(21)23)18-5-2-12-34-18)25-15-7-10-31(11-8-15)9-6-14-3-1-4-17-16(14)13-19(33)26-17/h1-5,12,15H,6-11,13H2,(H,26,33)(H3,24,25,27,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.51E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059806
PNG
(CHEMBL3394271)
Show SMILES Nc1nc(NC2CCN(CCc3cccc4NC(=O)Cc34)CC2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H25N9O2/c24-21-28-22(29-23-27-20(30-32(21)23)18-5-2-12-34-18)25-15-7-10-31(11-8-15)9-6-14-3-1-4-17-16(14)13-19(33)26-17/h1-5,12,15H,6-11,13H2,(H,26,33)(H3,24,25,27,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.51E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059888
PNG
(CHEMBL3394267)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C18H24N8O3/c1-18(2,3)29-17(27)25-8-6-11(7-9-25)20-15-22-14(19)26-16(23-15)21-13(24-26)12-5-4-10-28-12/h4-5,10-11H,6-9H2,1-3H3,(H3,19,20,21,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.74E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059888
PNG
(CHEMBL3394267)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C18H24N8O3/c1-18(2,3)29-17(27)25-8-6-11(7-9-25)20-15-22-14(19)26-16(23-15)21-13(24-26)12-5-4-10-28-12/h4-5,10-11H,6-9H2,1-3H3,(H3,19,20,21,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.74E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059809
PNG
(CHEMBL3394266)
Show SMILES CCCN(CCCCCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C27H35N9O2/c1-2-14-35(16-12-19-9-7-10-21-20(19)18-23(37)30-21)15-6-4-3-5-13-29-26-32-25(28)36-27(33-26)31-24(34-36)22-11-8-17-38-22/h7-11,17H,2-6,12-16,18H2,1H3,(H,30,37)(H3,28,29,31,32,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.78E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059809
PNG
(CHEMBL3394266)
Show SMILES CCCN(CCCCCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C27H35N9O2/c1-2-14-35(16-12-19-9-7-10-21-20(19)18-23(37)30-21)15-6-4-3-5-13-29-26-32-25(28)36-27(33-26)31-24(34-36)22-11-8-17-38-22/h7-11,17H,2-6,12-16,18H2,1H3,(H,30,37)(H3,28,29,31,32,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.78E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059887
PNG
(CHEMBL3394268)
Show SMILES Nc1nc(NC2CCNCC2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H16N8O/c14-11-18-12(16-8-3-5-15-6-4-8)19-13-17-10(20-21(11)13)9-2-1-7-22-9/h1-2,7-8,15H,3-6H2,(H3,14,16,17,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.51E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059887
PNG
(CHEMBL3394268)
Show SMILES Nc1nc(NC2CCNCC2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H16N8O/c14-11-18-12(16-8-3-5-15-6-4-8)19-13-17-10(20-21(11)13)9-2-1-7-22-9/h1-2,7-8,15H,3-6H2,(H3,14,16,17,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.51E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059795
PNG
(CHEMBL3394254)
Show SMILES CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C33H56N4O4/c1-5-23-37(25-20-27-17-15-18-29-28(27)26-31(39)36-29)24-16-22-34-30(38)19-13-11-9-7-6-8-10-12-14-21-35-32(40)41-33(2,3)4/h15,17-18H,5-14,16,19-26H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059795
PNG
(CHEMBL3394254)
Show SMILES CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C33H56N4O4/c1-5-23-37(25-20-27-17-15-18-29-28(27)26-31(39)36-29)24-16-22-34-30(38)19-13-11-9-7-6-8-10-12-14-21-35-32(40)41-33(2,3)4/h15,17-18H,5-14,16,19-26H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 min...


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059802
PNG
(CHEMBL3394274)
Show SMILES O=C1Cc2c(N1)cccc2CCN1CCNCC1
Show InChI InChI=1S/C14H19N3O/c18-14-10-12-11(2-1-3-13(12)16-14)4-7-17-8-5-15-6-9-17/h1-3,15H,4-10H2,(H,16,18)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059804
PNG
(CHEMBL3394273)
Show SMILES CC(C)(C)OC(=O)N1CCCN(CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)23-10-5-9-22(12-13-23)11-8-15-6-4-7-17-16(15)14-18(24)21-17/h4,6-7H,5,8-14H2,1-3H3,(H,21,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059805
PNG
(CHEMBL3394272)
Show SMILES CC(C)(C)OC(=O)N1CCN(CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)8-7-14-5-4-6-16-15(14)13-17(23)20-16/h4-6H,7-13H2,1-3H3,(H,20,23)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059806
PNG
(CHEMBL3394271)
Show SMILES Nc1nc(NC2CCN(CCc3cccc4NC(=O)Cc34)CC2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H25N9O2/c24-21-28-22(29-23-27-20(30-32(21)23)18-5-2-12-34-18)25-15-7-10-31(11-8-15)9-6-14-3-1-4-17-16(14)13-19(33)26-17/h1-5,12,15H,6-11,13H2,(H,26,33)(H3,24,25,27,28,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059807
PNG
(CHEMBL3394270)
Show SMILES NC1CCN(CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C15H21N3O/c16-12-5-8-18(9-6-12)7-4-11-2-1-3-14-13(11)10-15(19)17-14/h1-3,12H,4-10,16H2,(H,17,19)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059808
PNG
(CHEMBL3394269)
Show SMILES CC(C)(C)NC(=O)OC1CCN(CCc2cccc3NC(=O)Cc23)CC1
Show InChI InChI=1S/C20H29N3O3/c1-20(2,3)22-19(25)26-15-8-11-23(12-9-15)10-7-14-5-4-6-17-16(14)13-18(24)21-17/h4-6,15H,7-13H2,1-3H3,(H,21,24)(H,22,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059809
PNG
(CHEMBL3394266)
Show SMILES CCCN(CCCCCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C27H35N9O2/c1-2-14-35(16-12-19-9-7-10-21-20(19)18-23(37)30-21)15-6-4-3-5-13-29-26-32-25(28)36-27(33-26)31-24(34-36)22-11-8-17-38-22/h7-11,17H,2-6,12-16,18H2,1H3,(H,30,37)(H3,28,29,31,32,33,34)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 38n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059835
PNG
(CHEMBL3394265)
Show SMILES CCCN(CCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C24H29N9O2/c1-2-11-32(13-9-16-6-3-7-18-17(16)15-20(34)27-18)12-5-10-26-23-29-22(25)33-24(30-23)28-21(31-33)19-8-4-14-35-19/h3-4,6-8,14H,2,5,9-13,15H2,1H3,(H,27,34)(H3,25,26,28,29,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 88n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059836
PNG
(CHEMBL3394264)
Show SMILES CN(CCCNc1nc(N)n2nc(nc2n1)-c1ccco1)CCc1cccc2NC(=O)Cc12
Show InChI InChI=1S/C22H25N9O2/c1-30(11-8-14-5-2-6-16-15(14)13-18(32)25-16)10-4-9-24-21-27-20(23)31-22(28-21)26-19(29-31)17-7-3-12-33-17/h2-3,5-7,12H,4,8-11,13H2,1H3,(H,25,32)(H3,23,24,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 389n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50059840
PNG
(CHEMBL3394263)
Show SMILES CCCN(CCc1cccc2NC(=O)Cc12)c1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C21H22N8O2/c1-2-9-28(10-8-13-5-3-6-15-14(13)12-17(30)23-15)20-25-19(22)29-21(26-20)24-18(27-29)16-7-4-11-31-16/h3-7,11H,2,8-10,12H2,1H3,(H,23,30)(H2,22,24,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay


J Med Chem 58: 718-38 (2015)


Article DOI: 10.1021/jm501254d
BindingDB Entry DOI: 10.7270/Q2N87CGR
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 92 total )  |  Next  |  Last  >>
Jump to: