null

SMILES: CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1

InChI Key: InChIKey=XDQXQLGRBQNRHS-VJUQQTGUSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50446500   

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
Neuronal acetylcholine receptor subunit alpha-3/alpha-5/beta-4 (Homo sapiens (Human))	BDBM50446500 (CHEMBL3110043) Show SMILES CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.16,-3.43,;15.45,-4.79,;13.91,-4.85,;14.66,-3.45,;16.27,-6.09,;17.8,-6.04,;18.62,-7.33,;17.9,-8.69,;18.73,-9.98,;18.05,-11.38,;18.98,-12.6,;20.52,-12.58,;21.27,-11.24,;20.48,-9.92,;21.22,-8.58,;22.77,-8.55,;23.55,-9.87,;22.81,-11.22,;18.09,-13.87,;16.62,-13.41,;15.28,-14.17,;13.95,-13.38,;12.6,-14.14,;11.28,-13.35,;9.94,-14.11,;9.96,-15.65,;8.5,-16.14,;7.58,-14.9,;6.04,-14.91,;8.47,-13.65,;7.77,-12.28,;6.22,-12.21,;5.44,-10.88,;6.2,-9.54,;5.42,-8.22,;3.88,-8.23,;3.12,-9.56,;3.9,-10.89,;16.59,-11.87,;15.34,-10.98,;16.37,-8.76,;15.55,-7.45,)| Show InChI InChI=1S/C35H53N7/c1-35(2,3)30-16-14-29(15-17-30)25-42-32(22-27-10-5-4-6-11-27)26-40(34(42)37)20-8-7-13-31-24-39-33(36)41(31)21-18-28-12-9-19-38-23-28/h4-6,9-12,19,23,29-32,37H,7-8,13-18,20-22,24-26H2,1-3H3,(H2,36,39)/t29?,30?,31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.06E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Torrey Pines Institute for Molecular Studies Curated by ChEMBL					Assay Description Binding affinity to alpha3beta4alpha5 nAChR (unknown origin)				J Med Chem 56: 10103-17 (2013) Article DOI: 10.1021/jm401543h BindingDB Entry DOI: 10.7270/Q25D8TBR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Rattus norvegicus (Rat))	BDBM50446500 (CHEMBL3110043) Show SMILES CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.16,-3.43,;15.45,-4.79,;13.91,-4.85,;14.66,-3.45,;16.27,-6.09,;17.8,-6.04,;18.62,-7.33,;17.9,-8.69,;18.73,-9.98,;18.05,-11.38,;18.98,-12.6,;20.52,-12.58,;21.27,-11.24,;20.48,-9.92,;21.22,-8.58,;22.77,-8.55,;23.55,-9.87,;22.81,-11.22,;18.09,-13.87,;16.62,-13.41,;15.28,-14.17,;13.95,-13.38,;12.6,-14.14,;11.28,-13.35,;9.94,-14.11,;9.96,-15.65,;8.5,-16.14,;7.58,-14.9,;6.04,-14.91,;8.47,-13.65,;7.77,-12.28,;6.22,-12.21,;5.44,-10.88,;6.2,-9.54,;5.42,-8.22,;3.88,-8.23,;3.12,-9.56,;3.9,-10.89,;16.59,-11.87,;15.34,-10.98,;16.37,-8.76,;15.55,-7.45,)| Show InChI InChI=1S/C35H53N7/c1-35(2,3)30-16-14-29(15-17-30)25-42-32(22-27-10-5-4-6-11-27)26-40(34(42)37)20-8-7-13-31-24-39-33(36)41(31)21-18-28-12-9-19-38-23-28/h4-6,9-12,19,23,29-32,37H,7-8,13-18,20-22,24-26H2,1-3H3,(H2,36,39)/t29?,30?,31-,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.65E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Torrey Pines Institute for Molecular Studies Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis				J Med Chem 56: 10103-17 (2013) Article DOI: 10.1021/jm401543h BindingDB Entry DOI: 10.7270/Q25D8TBR
					More data for this Ligand-Target Pair