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BDBM50116878 CHEMBL3612940

SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NCC)cc(nc12)C#Cc1ccc(Cl)s1)C(=O)NC

InChI Key: InChIKey=DTTFXWQRYRYGNI-RQEHDQILSA-N

Data: 4 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50116878   
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))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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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]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Canis lupus familiaris)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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49n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of cAMP production


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair