BindingDB logo
myBDB logout

38 similar compounds to monomer 50420421

Compile data set for download or QSAR
Wt: 452.8
BDBM50389124
Wt: 454.4
BDBM50389125
Wt: 460.4
BDBM50389127
Wt: 563.4
BDBM50389128
Wt: 418.4
BDBM50389130
Wt: 436.4
BDBM50389132
Wt: 436.4
BDBM50389133
Wt: 436.4
BDBM50389134
Wt: 452.8
BDBM50389135
Wt: 452.8
BDBM50389136
Wt: 497.3
BDBM50389137
Wt: 433.4
BDBM50389138
Wt: 454.4
BDBM50389139
Wt: 446.5
BDBM50389140
Wt: 474.5
BDBM50389141
Displayed 1 to 15 (of 38 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 50389124,50389125,50389127,50389128,50389130,50389132,50389133,50389134,50389135,50389136,50389137,50389138,50389139,50389140,50389141   
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 A3


(Homo sapiens (Human))
BDBM50389134
PNG
(CHEMBL2064639)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.530n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389134
PNG
(CHEMBL2064639)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.530n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389135
PNG
(CHEMBL2064640)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1Cl
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.580n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389135
PNG
(CHEMBL2064640)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1Cl
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.580n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389130
PNG
(CHEMBL2064635)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C22H22N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h3-7,11,13,16-18,29-30H,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.850n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389130
PNG
(CHEMBL2064635)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C22H22N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h3-7,11,13,16-18,29-30H,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.850n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389137
PNG
(CHEMBL2064643)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)cc1
Show InChI InChI=1/C22H21BrN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.910n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389133
PNG
(CHEMBL2064638)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(F)c1
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)7-6-11-4-3-5-12(23)8-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-5,8,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.970n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389132
PNG
(CHEMBL2064637)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1F
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.970n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389133
PNG
(CHEMBL2064638)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(F)c1
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)7-6-11-4-3-5-12(23)8-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-5,8,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.970n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389132
PNG
(CHEMBL2064637)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1F
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.970n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389138
PNG
(CHEMBL2064644)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(N)c1
Show InChI InChI=1/C22H23N7O3/c1-24-19-15-20(28-14(27-19)7-6-11-4-3-5-12(23)8-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-5,8,10,13,16-18,30-31H,9,23H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389136
PNG
(CHEMBL2064642)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)cc1
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389136
PNG
(CHEMBL2064642)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)cc1
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389124
PNG
(CHEMBL2064641)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)7-6-11-4-3-5-12(23)8-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-5,8,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389139
PNG
(CHEMBL2064646)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cc(F)cc(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)4-3-10-5-11(23)7-12(24)6-10)30(9-27-15)16-13-8-22(13,21(33)26-2)18(32)17(16)31/h5-7,9,13,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t13-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389128
PNG
(CHEMBL2064656)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C28H24Cl2N6O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(29)10-15/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389127
PNG
(CHEMBL2064649)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(cc1)C(C)=O
Show InChI InChI=1/C24H24N6O4/c1-12(31)14-7-4-13(5-8-14)6-9-16-28-21(25-2)17-22(29-16)30(11-27-17)18-15-10-24(15,23(34)26-3)20(33)19(18)32/h4-5,7-8,11,15,18-20,32-33H,10H2,1-3H3,(H,26,34)(H,25,28,29)/t15-,18-,19+,20+,24+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389140
PNG
(CHEMBL2064647)
Show SMILES CCc1ccc(cc1)C#Cc1nc(NC)c2ncn([C@@H]3[C@H]4C[C@]4([C@@H](O)[C@H]3O)C(=O)NC)c2n1
Show InChI InChI=1/C24H26N6O3/c1-4-13-5-7-14(8-6-13)9-10-16-28-21(25-2)17-22(29-16)30(12-27-17)18-15-11-24(15,23(33)26-3)20(32)19(18)31/h5-8,12,15,18-20,31-32H,4,11H2,1-3H3,(H,26,33)(H,25,28,29)/t15-,18-,19+,20+,24+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389128
PNG
(CHEMBL2064656)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C28H24Cl2N6O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(29)10-15/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389141
PNG
(CHEMBL2064648)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C26H30N6O3/c1-25(2,3)15-9-6-14(7-10-15)8-11-17-30-22(27-4)18-23(31-17)32(13-29-18)19-16-12-26(16,24(35)28-5)21(34)20(19)33/h6-7,9-10,13,16,19-21,33-34H,12H2,1-5H3,(H,28,35)(H,27,30,31)/t16-,19-,20+,21+,26+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389135
PNG
(CHEMBL2064640)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1Cl
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
37n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389135
PNG
(CHEMBL2064640)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1Cl
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
37n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389134
PNG
(CHEMBL2064639)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389134
PNG
(CHEMBL2064639)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1
Show InChI InChI=1/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
86n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389124
PNG
(CHEMBL2064641)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)7-6-11-4-3-5-12(23)8-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-5,8,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.27E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389128
PNG
(CHEMBL2064656)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C28H24Cl2N6O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(29)10-15/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389127
PNG
(CHEMBL2064649)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(cc1)C(C)=O
Show InChI InChI=1/C24H24N6O4/c1-12(31)14-7-4-13(5-8-14)6-9-16-28-21(25-2)17-22(29-16)30(11-27-17)18-15-10-24(15,23(34)26-3)20(33)19(18)32/h4-5,7-8,11,15,18-20,32-33H,10H2,1-3H3,(H,26,34)(H,25,28,29)/t15-,18-,19+,20+,24+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.30E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.76E+3n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibit of purified bovine Farnesyl protein transferase.


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibit of purified bovine Farnesyl protein transferase.


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>10n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SERT expressed in HEK293 cell membranes assessed as reduction in [3H]5-HT uptake incubated for 22 mins by micro beta ...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 92n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed as reduction in [3H]-DA uptake incubated for 22 mins by micro beta sc...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addit...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 70n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]spiperone from the cloned human dopamine D2 short receptor expressed in CHO cells


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addit...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 128n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat striatum


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of human ERG by PDSP screening


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair