BindingDB logo
myBDB logout

147 molecules are shown

Compile data set for download or QSAR
Wt: 487.5
BDBM50235057
Wt: 311.3
BDBM50235041
Wt: 463.4
BDBM50235045
Wt: 445.5
BDBM50235042
Wt: 463.4
BDBM50235044
Wt: 446.4
BDBM50235048
Wt: 446.4
BDBM50235049
Wt: 464.4
BDBM50235051
Wt: 441.5
BDBM50235056
Wt: 349.3
BDBM50235034
Wt: 324.1
BDBM50235038
Wt: 381.8
BDBM50242618
<<  First   |  Previous   |  Displayed 136 to 147 (of 147 total )

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 50235057,50235041,50235045,50235042,50235044,50235048,50235049,50235051,50235056,50235034,50235038,50242618   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2


(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 A2


(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
Adenosine receptor A2


(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 A2


(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 A2


(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 A2


(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 A2


(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 A2


(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 A2


(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 A2


(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 A2


(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 A2


(Homo sapiens (Human))
BDBM50235051
PNG
(CHEMBL4076650)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-12-4-5-13(22)14(23)10-12)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(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
12n/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 A2


(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
13n/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 A2


(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
14n/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 A2


(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
19n/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 A2


(Homo sapiens (Human))
BDBM50235051
PNG
(CHEMBL4076650)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-12-4-5-13(22)14(23)10-12)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(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
24n/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 A3


(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)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human adenosine A3 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))
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

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
500n/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 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
SRSF protein kinase 1


(Mus musculus)
BDBM50235034
PNG
(CHEMBL4064277)
Show SMILES FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c2ccncc2)c1
Show InChI InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
890n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of mouse His6-tagged SRPK1 expressed in Escherichia coli(BL21)


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Adenosine receptor


(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)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS-1754 from human adenosine A2B 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))
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

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+3n/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 cell membranes assessed as decrease in CPA/forskolin-induced cAMP level pretre...


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


(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)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor expressed in HEK293 cell membranes assessed as decrease in NECA/forskolin-induced cAMP level pret...


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 A3


(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)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.00E+3n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human adenosine A3 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))
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

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.00E+3n/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 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


(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)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS-1754 from human adenosine A2B 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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50242618
PNG
(CHEMBL4099804)
Show SMILES COc1cc2ncnc(Nc3cc([nH]n3)-c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C19H16ClN5O2/c1-26-16-7-13-15(8-17(16)27-2)21-10-22-19(13)23-18-9-14(24-25-18)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H2,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1.00E+4n/an/an/an/an/an/a



Rajiv Gandhi Proudyogiki Vishwavidyalaya

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK5/p25 expressed in Escherichia coli using histone H1 as substrate after 30 mins in presence of ATP by scintillatio...


Bioorg Med Chem Lett 27: 2663-2667 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.080
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50242618
PNG
(CHEMBL4099804)
Show SMILES COc1cc2ncnc(Nc3cc([nH]n3)-c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C19H16ClN5O2/c1-26-16-7-13-15(8-17(16)27-2)21-10-22-19(13)23-18-9-14(24-25-18)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H2,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1.00E+4n/an/an/an/an/an/a



Rajiv Gandhi Proudyogiki Vishwavidyalaya

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK9/cyclin T expressed in insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins in presence of ATP...


Bioorg Med Chem Lett 27: 2663-2667 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.080
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Mus musculus)
BDBM50242618
PNG
(CHEMBL4099804)
Show SMILES COc1cc2ncnc(Nc3cc([nH]n3)-c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C19H16ClN5O2/c1-26-16-7-13-15(8-17(16)27-2)21-10-22-19(13)23-18-9-14(24-25-18)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H2,21,22,23,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1.00E+4n/an/an/an/an/an/a



Rajiv Gandhi Proudyogiki Vishwavidyalaya

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scinti...


Bioorg Med Chem Lett 27: 2663-2667 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.080
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50242618
PNG
(CHEMBL4099804)
Show SMILES COc1cc2ncnc(Nc3cc([nH]n3)-c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C19H16ClN5O2/c1-26-16-7-13-15(8-17(16)27-2)21-10-22-19(13)23-18-9-14(24-25-18)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H2,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1.00E+4n/an/an/an/an/an/a



Rajiv Gandhi Proudyogiki Vishwavidyalaya

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human GST-fused DYRK1A expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of...


Bioorg Med Chem Lett 27: 2663-2667 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.080
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50235041
PNG
(CHEMBL1523019)
Show SMILES COc1ccc2c(C)nc(Nc3nc(C)c(C)c(O)n3)nc2c1
Show InChI InChI=1S/C16H17N5O2/c1-8-9(2)17-16(20-14(8)22)21-15-18-10(3)12-6-5-11(23-4)7-13(12)19-15/h5-7H,1-4H3,(H2,17,18,19,20,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.00E+4n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of CLK mediated SF3B1 activation in human HeLa cells assessed as MDM2-pre mRNA exon skipping by luciferase reporter gene assay


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50242618
PNG
(CHEMBL4099804)
Show SMILES COc1cc2ncnc(Nc3cc([nH]n3)-c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C19H16ClN5O2/c1-26-16-7-13-15(8-17(16)27-2)21-10-22-19(13)23-18-9-14(24-25-18)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H2,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1.00E+4n/an/an/an/an/an/a



Rajiv Gandhi Proudyogiki Vishwavidyalaya

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK2/cyclin A using histone H1 as substrate after 30 mins in presence of ATP by scintillation counting method


Bioorg Med Chem Lett 27: 2663-2667 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.080
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50235038
PNG
(CHEMBL4102202)
Show SMILES COC(=O)c1c(\C(=C/N)C#N)c2ccc(Cl)c(Cl)c2n1C
Show InChI InChI=1S/C14H11Cl2N3O2/c1-19-12-8(3-4-9(15)11(12)16)10(7(5-17)6-18)13(19)14(20)21-2/h3-5H,17H2,1-2H3/b7-5-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 8.00E+3n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene a...


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair