BDBM50523268 CHEMBL4593316

SMILES: O=C(Nc1cc(CCc2cn(CCNc3c4CCCCc4nc4ccccc34)nn2)ccn1)Nc1cccc2C(=O)N3CCCCC3c12

InChI Key: InChIKey=ZETZOOFGTLYZGU-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50523268   

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
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50523268 (CHEMBL4593316) Show SMILES O=C(Nc1cc(CCc2cn(CCNc3c4CCCCc4nc4ccccc34)nn2)ccn1)Nc1cccc2C(=O)N3CCCCC3c12 Show InChI InChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's me...				Eur J Med Chem 168: 58-77 (2019) Article DOI: 10.1016/j.ejmech.2018.12.063
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523268 (CHEMBL4593316) Show SMILES O=C(Nc1cc(CCc2cn(CCNc3c4CCCCc4nc4ccccc34)nn2)ccn1)Nc1cccc2C(=O)N3CCCCC3c12 Show InChI InChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellma...				Eur J Med Chem 168: 58-77 (2019) Article DOI: 10.1016/j.ejmech.2018.12.063
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5) (Homo sapiens (Human))	BDBM50523268 (CHEMBL4593316) Show SMILES O=C(Nc1cc(CCc2cn(CCNc3c4CCCCc4nc4ccccc34)nn2)ccn1)Nc1cccc2C(=O)N3CCCCC3c12 Show InChI InChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation co...				Eur J Med Chem 168: 58-77 (2019) Article DOI: 10.1016/j.ejmech.2018.12.063
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 (Sus scrofa)	BDBM50523268 (CHEMBL4593316) Show SMILES O=C(Nc1cc(CCc2cn(CCNc3c4CCCCc4nc4ccccc34)nn2)ccn1)Nc1cccc2C(=O)N3CCCCC3c12 Show InChI InChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incubated for 30 mins in presence of [gamma-33P]ATP by liquid scintillatio...				Eur J Med Chem 168: 58-77 (2019) Article DOI: 10.1016/j.ejmech.2018.12.063
					More data for this Ligand-Target Pair