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

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 12 hits for monomerid = 85776   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Adenosine receptor A3 (Homo sapiens (Human))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells				J Med Chem 42: 3055-65 (1999) Article DOI: 10.1021/jm980688e BindingDB Entry DOI: 10.7270/Q27W6BC3
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.				J Med Chem 40: 2596-608 (1997) Article DOI: 10.1021/jm970091j BindingDB Entry DOI: 10.7270/Q21V5D29
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells				J Med Chem 39: 4667-75 (1996) Article DOI: 10.1021/jm960457c BindingDB Entry DOI: 10.7270/Q2VQ33BG
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	31.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand				J Med Chem 41: 2835-45 (1998) Article DOI: 10.1021/jm980094b BindingDB Entry DOI: 10.7270/Q25Q4V7D
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of specific [125I]-AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells				J Med Chem 42: 706-21 (1999) Article DOI: 10.1021/jm980550w BindingDB Entry DOI: 10.7270/Q2TQ60Q0
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of specific [125I]-AB-MECA binding at rat Adenosine A3 receptor in CHO cells				J Med Chem 40: 2596-608 (1997) Article DOI: 10.1021/jm970091j BindingDB Entry DOI: 10.7270/Q21V5D29
					More data for this Ligand-Target Pair
ADORA3 (Chick)	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	Reactome pathway GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by PDSP Ki Database									Naunyn Schmiedebergs Arch Pharmacol 363: 81-6 (2001) Article DOI: 10.1007/s002100000340 BindingDB Entry DOI: 10.7270/Q25Q4TNC
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of specific [3H]-(R)-PIA binding at adenosine A1 receptor from rat brain membranes.				J Med Chem 40: 2596-608 (1997) Article DOI: 10.1021/jm970091j BindingDB Entry DOI: 10.7270/Q21V5D29
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]-R-PIA				J Med Chem 41: 2835-45 (1998) Article DOI: 10.1021/jm980094b BindingDB Entry DOI: 10.7270/Q25Q4V7D
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane				J Med Chem 42: 3055-65 (1999) Article DOI: 10.1021/jm980688e BindingDB Entry DOI: 10.7270/Q27W6BC3
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.				J Med Chem 39: 4667-75 (1996) Article DOI: 10.1021/jm960457c BindingDB Entry DOI: 10.7270/Q2VQ33BG
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM85776 (CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594) Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680				J Med Chem 41: 2835-45 (1998) Article DOI: 10.1021/jm980094b BindingDB Entry DOI: 10.7270/Q25Q4V7D
					More data for this Ligand-Target Pair