BDBM50456711 CHEMBL4208641

SMILES: C(CCNc1c2CCCCc2nc2ccccc12)CCSSCCCCCNc1c2CCCCc2nc2ccccc12

InChI Key: InChIKey=CSHQXRFENGZQAM-UHFFFAOYSA-N

Data: 4 KI  1 IC50

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 5 hits for monomerid = 50456711   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50456711 (CHEMBL4208641) Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSSCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C36H46N4S2/c1(11-23-37-35-27-15-3-7-19-31(27)39-32-20-8-4-16-28(32)35)13-25-41-42-26-14-2-12-24-38-36-29-17-5-9-21-33(29)40-34-22-10-6-18-30(34)36/h3,5,7,9,15,17,19,21H,1-2,4,6,8,10-14,16,18,20,22-26H2,(H,37,39)(H,38,40)	UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Sevilla Curated by ChEMBL					Assay Description Mixed-type inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot anal...				Eur J Med Chem 138: 761-773 (2017) Article DOI: 10.1016/j.ejmech.2017.06.048 BindingDB Entry DOI: 10.7270/Q2CV4MCJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50456711 (CHEMBL4208641) Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSSCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C36H46N4S2/c1(11-23-37-35-27-15-3-7-19-31(27)39-32-20-8-4-16-28(32)35)13-25-41-42-26-14-2-12-24-38-36-29-17-5-9-21-33(29)40-34-22-10-6-18-30(34)36/h3,5,7,9,15,17,19,21H,1-2,4,6,8,10-14,16,18,20,22-26H2,(H,37,39)(H,38,40)	UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Sevilla Curated by ChEMBL					Assay Description Mixed-type inhibition of electric eel AChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk...				Eur J Med Chem 138: 761-773 (2017) Article DOI: 10.1016/j.ejmech.2017.06.048 BindingDB Entry DOI: 10.7270/Q2CV4MCJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50456711 (CHEMBL4208641) Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSSCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C36H46N4S2/c1(11-23-37-35-27-15-3-7-19-31(27)39-32-20-8-4-16-28(32)35)13-25-41-42-26-14-2-12-24-38-36-29-17-5-9-21-33(29)40-34-22-10-6-18-30(34)36/h3,5,7,9,15,17,19,21H,1-2,4,6,8,10-14,16,18,20,22-26H2,(H,37,39)(H,38,40)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	166	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Sevilla Curated by ChEMBL					Assay Description Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 138: 761-773 (2017) Article DOI: 10.1016/j.ejmech.2017.06.048 BindingDB Entry DOI: 10.7270/Q2CV4MCJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50456711 (CHEMBL4208641) Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSSCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C36H46N4S2/c1(11-23-37-35-27-15-3-7-19-31(27)39-32-20-8-4-16-28(32)35)13-25-41-42-26-14-2-12-24-38-36-29-17-5-9-21-33(29)40-34-22-10-6-18-30(34)36/h3,5,7,9,15,17,19,21H,1-2,4,6,8,10-14,16,18,20,22-26H2,(H,37,39)(H,38,40)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	422	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Sevilla Curated by ChEMBL					Assay Description Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Bu...				Eur J Med Chem 138: 761-773 (2017) Article DOI: 10.1016/j.ejmech.2017.06.048 BindingDB Entry DOI: 10.7270/Q2CV4MCJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50456711 (CHEMBL4208641) Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSSCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C36H46N4S2/c1(11-23-37-35-27-15-3-7-19-31(27)39-32-20-8-4-16-28(32)35)13-25-41-42-26-14-2-12-24-38-36-29-17-5-9-21-33(29)40-34-22-10-6-18-30(34)36/h3,5,7,9,15,17,19,21H,1-2,4,6,8,10-14,16,18,20,22-26H2,(H,37,39)(H,38,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Sevilla Curated by ChEMBL					Assay Description Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 m...				Eur J Med Chem 138: 761-773 (2017) Article DOI: 10.1016/j.ejmech.2017.06.048 BindingDB Entry DOI: 10.7270/Q2CV4MCJ
					More data for this Ligand-Target Pair