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SMILES: Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C

InChI Key: InChIKey=OENQQKMDIVNPMU-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50139860   

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
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INDIVIOR UK LIMITED US Patent					Assay Description [3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD...				US Patent US10577361 (2020) BindingDB Entry DOI: 10.7270/Q2GQ715H
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Antagonist activity at muscarinic M1 receptor (unknown origin)				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INDIVIOR UK LIMITED US Patent					Assay Description CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were seeded into b...				US Patent US10577361 (2020) BindingDB Entry DOI: 10.7270/Q2GQ715H
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-dofetilide from human ERG potassium channel by scintillation proximity assay				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in bactosome using 7BQ as substrate				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in bactosome				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in bactosome				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in bactosome				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in bactosome				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50139860 (CHEMBL3765754 | US10577361, E1) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(F)cc2)n1C Show InChI InChI=1S/C20H24FN5O2S/c1-14-18(28-13-22-14)19-23-24-20(25(19)2)29-11-3-8-26-9-10-27-17(12-26)15-4-6-16(21)7-5-15/h4-7,13,17H,3,8-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in bactosome using DBOMF as substrate				Bioorg Med Chem Lett 26: 1329-32 (2016) BindingDB Entry DOI: 10.7270/Q2HM5B83
					More data for this Ligand-Target Pair