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BDBM50331917 (R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroquinolin-6-yloxy)acetamide::CHEMBL1289676

InChI string: InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1

SMILES: OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1

InChI Key: InChIKey=HMTLPOCMTKGSHR-SANMLTNESA-N

Data: 5 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 5 hits for monomerid = 50331917   
Target
(Institution)
LigandTarget
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 A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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PubMed
0.440n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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1.93E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells


Bioorg Med Chem Lett 20: 7414-20 (2010)

More data for this
Ligand-Target Pair