SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 373.8
BDBM50221681

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 13 hits in this display
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Medical College Curated by ChEMBL					Assay Description Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane				Bioorg Med Chem 15: 6956-74 (2007) Article DOI: 10.1016/j.bmc.2007.07.051 BindingDB Entry DOI: 10.7270/Q26W99TB
Jagiellonian University Medical College Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	515	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-603 from human adenosine A2B receptor				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.61E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.47E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Medical College Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane				Bioorg Med Chem 15: 6956-74 (2007) Article DOI: 10.1016/j.bmc.2007.07.051 BindingDB Entry DOI: 10.7270/Q26W99TB
Jagiellonian University Medical College Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	624	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human MAO-B				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human MAO-A				Bioorg Med Chem 21: 7435-52 (2013) Article DOI: 10.1016/j.bmc.2013.09.044 BindingDB Entry DOI: 10.7270/Q2TT4TWF
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
N-arachidonyl glycine receptor (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment af...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00208 BindingDB Entry DOI: 10.7270/Q2PZ5DJH
TBA					More data for this Ligand-Target Pair
G-protein coupled receptor 55 (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta ar...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00208 BindingDB Entry DOI: 10.7270/Q2PZ5DJH
TBA					More data for this Ligand-Target Pair
N-arachidonyl glycine receptor (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by b...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00208 BindingDB Entry DOI: 10.7270/Q2PZ5DJH
TBA					More data for this Ligand-Target Pair
G-protein coupled receptor 55 (Homo sapiens (Human))	BDBM50221681 (9-(4-chlorophenethyl)-1,3-dimethyl-6,7,8,9-tetrahy...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by b...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00208 BindingDB Entry DOI: 10.7270/Q2PZ5DJH
TBA					More data for this Ligand-Target Pair