Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Melatonin receptor type 1A' and Ligand = 'BDBM463444'   

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
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463444 (US10781182, Compound IA2-121 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O Show InChI InChI=1S/C14H18ClN3O3/c1-4-21-14-17-11-7-10(15)13(20-3)8-12(11)18(14)6-5-16-9(2)19/h7-8H,4-6H2,1-3H3,(H,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACHÉ LABORATÓRIOS FARMACÊUTICOS S.A. US Patent					Assay Description The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...				US Patent US10781182 (2020) BindingDB Entry DOI: 10.7270/Q2JH3Q7Q
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463444 (US10781182, Compound IA2-121 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O Show InChI InChI=1S/C14H18ClN3O3/c1-4-21-14-17-11-7-10(15)13(20-3)8-12(11)18(14)6-5-16-9(2)19/h7-8H,4-6H2,1-3H3,(H,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...				Citation and Details BindingDB Entry DOI: 10.7270/Q24Q7Z44
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463444 (US10781182, Compound IA2-121 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O Show InChI InChI=1S/C14H18ClN3O3/c1-4-21-14-17-11-7-10(15)13(20-3)8-12(11)18(14)6-5-16-9(2)19/h7-8H,4-6H2,1-3H3,(H,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00627 BindingDB Entry DOI: 10.7270/Q2Z03CZJ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463444 (US10781182, Compound IA2-121 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O Show InChI InChI=1S/C14H18ClN3O3/c1-4-21-14-17-11-7-10(15)13(20-3)8-12(11)18(14)6-5-16-9(2)19/h7-8H,4-6H2,1-3H3,(H,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.0350	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at human MT1 receptor expressed in CHO cells assessed as increase in forskolin induced cAMP production incubated at 37 degreeC by Hi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00627 BindingDB Entry DOI: 10.7270/Q2Z03CZJ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463444 (US10781182, Compound IA2-121 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O Show InChI InChI=1S/C14H18ClN3O3/c1-4-21-14-17-11-7-10(15)13(20-3)8-12(11)18(14)6-5-16-9(2)19/h7-8H,4-6H2,1-3H3,(H,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.140	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at human MT1 receptor expressed in CHO cells assessed as increase in cAMP levels incubated at 28 degreeC by cellular dielectric spec...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00627 BindingDB Entry DOI: 10.7270/Q2Z03CZJ
					More data for this Ligand-Target Pair