BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 195 hits with Last Name = 'chaudhary' and Initial = 's'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090023
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N
Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0700n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090027
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.140n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50245653
PNG
(CHEMBL4100620)
Show SMILES COCC1=C([C@H](NC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(cc1)C#N
Show InChI InChI=1/C29H30F2N6O3/c1-40-17-24-25(26(36-28(39)35-24)20-5-8-22(30)23(31)15-20)27(38)34-11-2-12-37-13-9-29(18-33,10-14-37)21-6-3-19(16-32)4-7-21/h3-8,15,26H,2,9-14,17H2,1H3,(H,34,38)(H2,35,36,39)/t26-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50245650
PNG
(CHEMBL4062896)
Show SMILES COCC1=C([C@H](NCN1)c1ccc(F)cc1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1
Show InChI InChI=1/C28H33F2N5O2/c1-37-17-24-25(26(34-19-33-24)20-3-7-22(29)8-4-20)27(36)32-13-2-14-35-15-11-28(18-31,12-16-35)21-5-9-23(30)10-6-21/h3-10,26,33-34H,2,11-17,19H2,1H3,(H,32,36)/t26-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090031
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50245652
PNG
(CHEMBL4081581)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)c(F)c2)=C1C)c1ccc(F)c(F)c1
Show InChI InChI=1/C27H30F4N4O2/c1-16-24(25(33-27(37)34(16)2)19-5-7-21(29)23(31)15-19)26(36)32-10-3-11-35-12-8-17(9-13-35)18-4-6-20(28)22(30)14-18/h4-7,14-15,17,25H,3,8-13H2,1-2H3,(H,32,36)(H,33,37)/t25-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.180n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235055
PNG
(CHEMBL4095355)
Show SMILES CCN(CC)C1CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
Show InChI InChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231595
PNG
(CHEMBL4092832)
Show SMILES CCCn1c(nc2nc([nH]c2c1=O)C1CCCC1)-c1cccc(O)c1
Show InChI InChI=1S/C19H22N4O2/c1-2-10-23-18(13-8-5-9-14(24)11-13)22-17-15(19(23)25)20-16(21-17)12-6-3-4-7-12/h5,8-9,11-12,24H,2-4,6-7,10H2,1H3,(H,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.240n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235053
PNG
(CHEMBL4064207)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C21H29N3O4S/c1-20(6-8-21(2,26)9-7-20)18(25)23-19-22-16-15(27-3)5-4-14(17(16)29-19)24-10-12-28-13-11-24/h4-5,26H,6-13H2,1-3H3,(H,22,23,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231590
PNG
(CHEMBL4063997)
Show SMILES CCCn1c(Oc2cccnc2C)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C19H23N5O2/c1-3-11-24-18(25)15-17(22-16(21-15)13-7-4-5-8-13)23-19(24)26-14-9-6-10-20-12(14)2/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.280n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50011294
PNG
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090013
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccn1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C26H31F2N5O3/c1-36-16-22-23(24(32-26(35)31-22)18-6-7-19(27)20(28)15-18)25(34)30-11-4-12-33-13-8-17(9-14-33)21-5-2-3-10-29-21/h2-3,5-7,10,15,17,23-24H,4,8-9,11-14,16H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.450n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090041
PNG
(6-(3,4-Difluoro-phenyl)-5-{3-[4-(4-fluoro-phenyl)-...)
Show SMILES COC(=O)N1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C29H33F3N4O4/c1-18-25(26(21-7-10-23(31)24(32)17-21)36(29(39)40-3)28(38)34(18)2)27(37)33-13-4-14-35-15-11-20(12-16-35)19-5-8-22(30)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,33,37)/t26-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.75n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235043
PNG
(CHEMBL4095424)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-5-14(23)13-15)20(27)25-21-24-18-17(28-3)8-7-16(19(18)31-21)26-9-11-29-12-10-26/h4-8,13H,9-12H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.950n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235045
PNG
(CHEMBL4086751)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-18-13(23)5-4-6-14(18)24)20(28)26-21-25-17-16(29-3)8-7-15(19(17)32-21)27-9-11-30-12-10-27/h4-8H,9-12H2,1-3H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231595
PNG
(CHEMBL4092832)
Show SMILES CCCn1c(nc2nc([nH]c2c1=O)C1CCCC1)-c1cccc(O)c1
Show InChI InChI=1S/C19H22N4O2/c1-2-10-23-18(13-8-5-9-14(24)11-13)22-17-15(19(23)25)20-16(21-17)12-6-3-4-7-12/h5,8-9,11-12,24H,2-4,6-7,10H2,1H3,(H,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235052
PNG
(CHEMBL4099688)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12
Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235057
PNG
(CHEMBL4094491)
Show SMILES COc1ccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)cc1OC
Show InChI InChI=1S/C24H29N3O6S/c1-24(2,33-15-6-8-17(29-3)19(14-15)31-5)22(28)26-23-25-20-18(30-4)9-7-16(21(20)34-23)27-10-12-32-13-11-27/h6-9,14H,10-13H2,1-5H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160160
PNG
((S)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-...)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23
Show InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Hunter College and the Graduate Center of the City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]Prazosin from human adrenergic alpha1A receptor


Bioorg Med Chem Lett 20: 628-31 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.053
BindingDB Entry DOI: 10.7270/Q2C53MT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235055
PNG
(CHEMBL4095355)
Show SMILES CCN(CC)C1CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
Show InChI InChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Affinity of the Compound for Dopamine D1 receptor in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]SCH-23390 as ligand.


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235054
PNG
(CHEMBL4067952)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(CC3)C(C)C)nc12
Show InChI InChI=1S/C23H33N3O4S/c1-15(2)23(28)9-7-22(3,8-10-23)20(27)25-21-24-18-17(29-4)6-5-16(19(18)31-21)26-11-13-30-14-12-26/h5-6,15,28H,7-14H2,1-4H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235047
PNG
(CHEMBL4102234)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12
Show InChI InChI=1S/C23H25N3O6S/c1-23(2,32-14-4-6-16-18(12-14)31-13-30-16)21(27)25-22-24-19-17(28-3)7-5-15(20(19)33-22)26-8-10-29-11-9-26/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090021
PNG
(3-Acetyl-4-(3,4-difluoro-phenyl)-1,6-dimethyl-2-ox...)
Show SMILES CN1C(C)=C([C@H](N(C(C)=O)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231589
PNG
(CHEMBL4073088)
Show SMILES CCCn1c(Oc2cncc(Cl)c2)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C18H20ClN5O2/c1-2-7-24-17(25)14-16(22-15(21-14)11-5-3-4-6-11)23-18(24)26-13-8-12(19)9-20-10-13/h8-11H,2-7H2,1H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231597
PNG
(CHEMBL4102409)
Show SMILES CCCn1c(Oc2cccc(OC)c2)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C20H24N4O3/c1-3-11-24-19(25)16-18(22-17(21-16)13-7-4-5-8-13)23-20(24)27-15-10-6-9-14(12-15)26-2/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.30n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235046
PNG
(CHEMBL4065326)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-13-4-5-14(23)15(24)12-13)20(28)26-21-25-18-17(29-3)7-6-16(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235044
PNG
(CHEMBL4103179)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-16-6-4-13(23)12-14(16)24)20(28)26-21-25-18-17(29-3)7-5-15(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235043
PNG
(CHEMBL4095424)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-5-14(23)13-15)20(27)25-21-24-18-17(28-3)8-7-16(19(18)31-21)26-9-11-29-12-10-26/h4-8,13H,9-12H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.80n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235048
PNG
(CHEMBL4080594)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-13(22)5-7-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231709
PNG
(CHEMBL4083067)
Show SMILES CCCn1c(Oc2cccnc2Cl)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C18H20ClN5O2/c1-2-10-24-17(25)13-16(22-15(21-13)11-6-3-4-7-11)23-18(24)26-12-8-5-9-20-14(12)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235042
PNG
(CHEMBL4068032)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235049
PNG
(CHEMBL4097118)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-5-13(22)11-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-7-9-29-10-8-26/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.70n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235056
PNG
(CHEMBL4078896)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
Show InChI InChI=1S/C23H27N3O4S/c1-15-5-7-16(8-6-15)30-23(2,3)21(27)25-22-24-19-18(28-4)10-9-17(20(19)31-22)26-11-13-29-14-12-26/h5-10H,11-14H2,1-4H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231707
PNG
(CHEMBL4085564)
Show SMILES CCCn1c(Oc2cccc3cc[nH]c23)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C21H23N5O2/c1-2-12-26-20(27)17-19(24-18(23-17)14-6-3-4-7-14)25-21(26)28-15-9-5-8-13-10-11-22-16(13)15/h5,8-11,14,22H,2-4,6-7,12H2,1H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.5n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231707
PNG
(CHEMBL4085564)
Show SMILES CCCn1c(Oc2cccc3cc[nH]c23)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C21H23N5O2/c1-2-12-26-20(27)17-19(24-18(23-17)14-6-3-4-7-14)25-21(26)28-15-9-5-8-13-10-11-22-16(13)15/h5,8-11,14,22H,2-4,6-7,12H2,1H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231588
PNG
(CHEMBL4084453)
Show SMILES CCCn1c(Oc2cccc(c2)C(F)(F)F)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C20H21F3N4O2/c1-2-10-27-18(28)15-17(25-16(24-15)12-6-3-4-7-12)26-19(27)29-14-9-5-8-13(11-14)20(21,22)23/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235052
PNG
(CHEMBL4099688)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12
Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235046
PNG
(CHEMBL4065326)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-13-4-5-14(23)15(24)12-13)20(28)26-21-25-18-17(29-3)7-6-16(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235048
PNG
(CHEMBL4080594)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-13(22)5-7-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.5n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231590
PNG
(CHEMBL4063997)
Show SMILES CCCn1c(Oc2cccnc2C)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C19H23N5O2/c1-3-11-24-18(25)15-17(22-16(21-15)13-7-4-5-8-13)23-19(24)26-14-9-6-10-20-12(14)2/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235044
PNG
(CHEMBL4103179)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-16-6-4-13(23)12-14(16)24)20(28)26-21-25-18-17(29-3)7-5-15(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235045
PNG
(CHEMBL4086751)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-18-13(23)5-4-6-14(18)24)20(28)26-21-25-17-16(29-3)8-7-15(19(17)32-21)27-9-11-30-12-10-27/h4-8H,9-12H2,1-3H3,(H,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235056
PNG
(CHEMBL4078896)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
Show InChI InChI=1S/C23H27N3O4S/c1-15-5-7-16(8-6-15)30-23(2,3)21(27)25-22-24-19-18(28-4)10-9-17(20(19)31-22)26-11-13-29-14-12-26/h5-10H,11-14H2,1-4H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.30n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235053
PNG
(CHEMBL4064207)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C21H29N3O4S/c1-20(6-8-21(2,26)9-7-20)18(25)23-19-22-16-15(27-3)5-4-14(17(16)29-19)24-10-12-28-13-11-24/h4-5,26H,6-13H2,1-3H3,(H,22,23,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231593
PNG
(CHEMBL4068469)
Show SMILES CCCn1c(OC2CCC(O)C2)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1/C18H26N4O3/c1-2-9-22-17(24)14-16(20-15(19-14)11-5-3-4-6-11)21-18(22)25-13-8-7-12(23)10-13/h11-13,23H,2-10H2,1H3,(H,19,20)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231710
PNG
(CHEMBL4101044)
Show SMILES CCCn1c(Oc2cccc(O)c2)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C19H22N4O3/c1-2-10-23-18(25)15-17(21-16(20-15)12-6-3-4-7-12)22-19(23)26-14-9-5-8-13(24)11-14/h5,8-9,11-12,24H,2-4,6-7,10H2,1H3,(H,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
11n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50011294
PNG
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
11n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50231592
PNG
(CHEMBL4078636)
Show SMILES CCCn1c(OC2CCOCC2)nc2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C18H26N4O3/c1-2-9-22-17(23)14-16(20-15(19-14)12-5-3-4-6-12)21-18(22)25-13-7-10-24-11-8-13/h12-13H,2-11H2,1H3,(H,19,20)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
12n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...


Bioorg Med Chem 25: 1963-1975 (2017)


Article DOI: 10.1016/j.bmc.2017.02.029
BindingDB Entry DOI: 10.7270/Q2KH0QKC
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 195 total )  |  Next  |  Last  >>
Jump to: