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BDBM50199456 CHEMBL3904817

SMILES: [H][C@]12C[C@@]1(CO)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(CC)CC)nc(Cl)nc12

InChI Key: InChIKey=JXWXIBSNAFCXJB-RFFHHDCGSA-N

Data: 6 KI

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 6 hits for monomerid = 50199456   
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 A1


(Homo sapiens (Human))
BDBM50199456
PNG
(CHEMBL3904817)
Show SMILES CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H24ClN5O3/c1-3-8(4-2)20-14-10-15(22-16(18)21-14)23(7-19-10)11-9-5-17(9,6-24)13(26)12(11)25/h7-9,11-13,24-26H,3-6H2,1-2H3,(H,20,21,22)/t9-,11-,12+,13+,17+/m1/s1
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112n/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]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50199456
PNG
(CHEMBL3904817)
Show SMILES CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H24ClN5O3/c1-3-8(4-2)20-14-10-15(22-16(18)21-14)23(7-19-10)11-9-5-17(9,6-24)13(26)12(11)25/h7-9,11-13,24-26H,3-6H2,1-2H3,(H,20,21,22)/t9-,11-,12+,13+,17+/m1/s1
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476n/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]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50199456
PNG
(CHEMBL3904817)
Show SMILES CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H24ClN5O3/c1-3-8(4-2)20-14-10-15(22-16(18)21-14)23(7-19-10)11-9-5-17(9,6-24)13(26)12(11)25/h7-9,11-13,24-26H,3-6H2,1-2H3,(H,20,21,22)/t9-,11-,12+,13+,17+/m1/s1
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703n/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]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50199456
PNG
(CHEMBL3904817)
Show SMILES CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H24ClN5O3/c1-3-8(4-2)20-14-10-15(22-16(18)21-14)23(7-19-10)11-9-5-17(9,6-24)13(26)12(11)25/h7-9,11-13,24-26H,3-6H2,1-2H3,(H,20,21,22)/t9-,11-,12+,13+,17+/m1/s1
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1.20E+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 [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50199456
PNG
(CHEMBL3904817)
Show SMILES CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H24ClN5O3/c1-3-8(4-2)20-14-10-15(22-16(18)21-14)23(7-19-10)11-9-5-17(9,6-24)13(26)12(11)25/h7-9,11-13,24-26H,3-6H2,1-2H3,(H,20,21,22)/t9-,11-,12+,13+,17+/m1/s1
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1.75E+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 [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed i...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50199456
PNG
(CHEMBL3904817)
Show SMILES CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H24ClN5O3/c1-3-8(4-2)20-14-10-15(22-16(18)21-14)23(7-19-10)11-9-5-17(9,6-24)13(26)12(11)25/h7-9,11-13,24-26H,3-6H2,1-2H3,(H,20,21,22)/t9-,11-,12+,13+,17+/m1/s1
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>1.00E+4n/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]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair