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SMILES: Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1

InChI Key: InChIKey=BHNOYFXSDZMEGG-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 458634   

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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	US11466007, Example 2 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.0300	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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM458634 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SUMITOMO DAINIPPON PHARMA CO., LTD. US Patent					Assay Description Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...				US Patent US10745401 (2020)
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	US11466007, Example 108 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.160	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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	US11466007, Example 2 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.460	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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM458634 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SUMITOMO DAINIPPON PHARMA CO., LTD. US Patent					Assay Description Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...				US Patent US10745401 (2020)
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	US11466007, Example 108 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.75	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
D(2) dopamine receptor (Homo sapiens (Human))	US11466007, Example 2 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		128	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
D(2) dopamine receptor (Homo sapiens (Human))	US11466007, Example 108 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		163	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
D(2) dopamine receptor (Homo sapiens (Human))	BDBM458634 (2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...) Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1 Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	163	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SUMITOMO DAINIPPON PHARMA CO., LTD. US Patent					Assay Description Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...				US Patent US10745401 (2020)
					More data for this Ligand-Target Pair