BDBM106439 US8586579, 28

SMILES: O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4sccc34)CC2)CC1

InChI Key: InChIKey=WKCSANGLEHNNKN-KBQPQWKXSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 106439   

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 2A (Homo sapiens (Human))	BDBM106439 (US8586579, 28) Show SMILES O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4sccc34)CC2)CC1 |r,wU:9.8,4.4,wD:12.12,1.0,(10.78,-2.82,;10.01,-1.48,;10.78,-.15,;10.01,1.18,;8.47,1.18,;7.7,2.52,;6.16,2.52,;5.39,3.85,;5.39,1.18,;3.85,1.18,;3.08,-.15,;1.54,-.15,;.77,1.18,;-.77,1.18,;-1.54,-.15,;-3.08,-.15,;-3.85,-1.48,;-5.39,-1.48,;-6.16,-.15,;-5.39,1.18,;-3.85,1.18,;-7.7,-.15,;-8.47,1.18,;-10.01,1.18,;-10.78,-.15,;-10.01,-1.48,;-10.49,-2.95,;-9.24,-3.85,;-7.99,-2.95,;-8.47,-1.48,;1.54,2.52,;3.08,2.52,;7.7,-.15,;8.47,-1.48,)| Show InChI InChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...				US Patent US8586579 (2013) BindingDB Entry DOI: 10.7270/Q2QV3K55
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM106439 (US8586579, 28) Show SMILES O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4sccc34)CC2)CC1 |r,wU:9.8,4.4,wD:12.12,1.0,(10.78,-2.82,;10.01,-1.48,;10.78,-.15,;10.01,1.18,;8.47,1.18,;7.7,2.52,;6.16,2.52,;5.39,3.85,;5.39,1.18,;3.85,1.18,;3.08,-.15,;1.54,-.15,;.77,1.18,;-.77,1.18,;-1.54,-.15,;-3.08,-.15,;-3.85,-1.48,;-5.39,-1.48,;-6.16,-.15,;-5.39,1.18,;-3.85,1.18,;-7.7,-.15,;-8.47,1.18,;-10.01,1.18,;-10.78,-.15,;-10.01,-1.48,;-10.49,-2.95,;-9.24,-3.85,;-7.99,-2.95,;-8.47,-1.48,;1.54,2.52,;3.08,2.52,;7.7,-.15,;8.47,-1.48,)| Show InChI InChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...				US Patent US8586579 (2013) BindingDB Entry DOI: 10.7270/Q2QV3K55
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM106439 (US8586579, 28) Show SMILES O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4sccc34)CC2)CC1 |r,wU:9.8,4.4,wD:12.12,1.0,(10.78,-2.82,;10.01,-1.48,;10.78,-.15,;10.01,1.18,;8.47,1.18,;7.7,2.52,;6.16,2.52,;5.39,3.85,;5.39,1.18,;3.85,1.18,;3.08,-.15,;1.54,-.15,;.77,1.18,;-.77,1.18,;-1.54,-.15,;-3.08,-.15,;-3.85,-1.48,;-5.39,-1.48,;-6.16,-.15,;-5.39,1.18,;-3.85,1.18,;-7.7,-.15,;-8.47,1.18,;-10.01,1.18,;-10.78,-.15,;-10.01,-1.48,;-10.49,-2.95,;-9.24,-3.85,;-7.99,-2.95,;-8.47,-1.48,;1.54,2.52,;3.08,2.52,;7.7,-.15,;8.47,-1.48,)| Show InChI InChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	392	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...				US Patent US8586579 (2013) BindingDB Entry DOI: 10.7270/Q2QV3K55
					More data for this Ligand-Target Pair