BDBM85776 CAS_393594::CHEMBL89852::MRS1191::NSC_393594

SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1

InChI Key InChIKey=GQCIGLRUTYVQRP-UHFFFAOYSA-N

Data  12 KI

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 85776   

TargetAdenosine receptor A3(Homo sapiens (Human))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  22.2nMAssay Description:Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  31nMAssay Description:Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  31nMAssay Description:Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  31.4nMAssay Description:Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligandMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  1.42E+3nMAssay Description:Displacement of specific [125I]-AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  1.42E+3nMAssay Description:Displacement of specific [125I]-AB-MECA binding at rat Adenosine A3 receptor in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Chick)
University of Illinois at Chicago

Curated by PDSP Ki Database
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  1.70E+3nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  4.01E+4nMAssay Description:Displacement of specific [3H]-(R)-PIA binding at adenosine A1 receptor from rat brain membranes.More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  4.01E+4nMAssay Description:Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]-R-PIAMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  4.01E+4nMAssay Description:Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi:  4.01E+4nMAssay Description:Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM85776(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
Affinity DataKi: >1.00E+5nMAssay Description:Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680More data for this Ligand-Target Pair