Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50004171   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50019492 ((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...) Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14| Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.912	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM34572 (BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...) Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4| Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Binding affinity to alpha2 adrenoceptor in human cortical membrane				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50225285 (CHEBI:3757 | Catapres | Catapres-Tts-1 | Catapres-...) Show SMILES Clc1cccc(Cl)c1NC1=NCCN1 |t:10| Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479675 (CHEMBL473567) Show SMILES CCN(C)c1ccc(NC2=NCCN2)cc1 |t:9| Show InChI InChI=1S/C12H18N4/c1-3-16(2)11-6-4-10(5-7-11)15-12-13-8-9-14-12/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50019848 (2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1...) Show SMILES C1CN=C(N1)C1COc2ccccc2O1 |c:2| Show InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479673 (CHEMBL467525) Show SMILES CNc1ccc(NC2=NCCN2)cc1 |t:7| Show InChI InChI=1S/C10H14N4/c1-11-8-2-4-9(5-3-8)14-10-12-6-7-13-10/h2-5,11H,6-7H2,1H3,(H2,12,13,14)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479674 (CHEMBL482359) Show SMILES CCN(C)c1ccc(NC(N)=N)cc1 Show InChI InChI=1S/C10H16N4/c1-3-14(2)9-6-4-8(5-7-9)13-10(11)12/h4-7H,3H2,1-2H3,(H4,11,12,13)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479676 (CHEMBL509581) Show SMILES CNc1ccc(NC(N)=N)cc1 Show InChI InChI=1S/C8H12N4/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5,11H,1H3,(H4,9,10,12)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479679 (CHEMBL506313) Show SMILES CCNc1ccc(NC2=NCCN2)cc1 |t:8| Show InChI InChI=1S/C11H16N4/c1-2-12-9-3-5-10(6-4-9)15-11-13-7-8-14-11/h3-6,12H,2,7-8H2,1H3,(H2,13,14,15)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	178	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479678 (CHEMBL498849) Show SMILES CCNc1ccc(NC(N)=N)cc1 Show InChI InChI=1S/C9H14N4/c1-2-12-7-3-5-8(6-4-7)13-9(10)11/h3-6,12H,2H2,1H3,(H4,10,11,13)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	263	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex neural membrane after 30 mins by liquid scintillation spectrometry				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479679 (CHEMBL506313) Show SMILES CCNc1ccc(NC2=NCCN2)cc1 |t:8| Show InChI InChI=1S/C11H16N4/c1-2-12-9-3-5-10(6-4-9)15-11-13-7-8-14-11/h3-6,12H,2,7-8H2,1H3,(H2,13,14,15)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.93E+4	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479676 (CHEMBL509581) Show SMILES CNc1ccc(NC(N)=N)cc1 Show InChI InChI=1S/C8H12N4/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5,11H,1H3,(H4,9,10,12)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8.23E+4	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479677 (CHEMBL482200) Show SMILES CCC(CC)c1ccc(NC(N)=N)cc1 Show InChI InChI=1S/C12H19N3/c1-3-9(4-2)10-5-7-11(8-6-10)15-12(13)14/h5-9H,3-4H2,1-2H3,(H4,13,14,15)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.87E+4	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479675 (CHEMBL473567) Show SMILES CCN(C)c1ccc(NC2=NCCN2)cc1 |t:9| Show InChI InChI=1S/C12H18N4/c1-3-16(2)11-6-4-10(5-7-11)15-12-13-8-9-14-12/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM34572 (BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...) Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4| Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	1.14E+4	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479673 (CHEMBL467525) Show SMILES CNc1ccc(NC2=NCCN2)cc1 |t:7| Show InChI InChI=1S/C10H14N4/c1-11-8-2-4-9(5-3-8)14-10-12-6-7-13-10/h2-5,11H,6-7H2,1H3,(H2,12,13,14)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.14E+4	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50479674 (CHEMBL482359) Show SMILES CCN(C)c1ccc(NC(N)=N)cc1 Show InChI InChI=1S/C10H16N4/c1-3-14(2)9-6-4-8(5-7-9)13-10(11)12/h4-7H,3H2,1-2H3,(H4,11,12,13)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.62E+4	n/a	n/a	n/a	n/a
University of Dublin Curated by ChEMBL					Assay Description Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay				J Med Chem 52: 601-9 (2009) Article DOI: 10.1021/jm800838r BindingDB Entry DOI: 10.7270/Q26M39MM
					More data for this Ligand-Target Pair