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SMILES: CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O

InChI Key: InChIKey=IYSSQVBXXUIIGE-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 463446   

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
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Metallothionein-2 (Human)	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	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)
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	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)
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	0.937	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM463446 (US10781182, Compound IA2-142 | US11091445, Compoun...) Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O Show InChI InChI=1S/C15H20ClN3O3/c1-4-22-15-18-12-8-11(16)14(21-3)9-13(12)19(15)7-5-6-17-10(2)20/h8-9H,4-7H2,1-3H3,(H,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair