BDBM50523262 CHEMBL4443468

SMILES: [H][C@@]12CCCCN1C(=O)c1cccc(NC(=O)Nc3cc(ccn3)-c3cn(CCNc4c5CCCCc5nc5ccccc45)nn3)c21

InChI Key: InChIKey=BNBWNJAILLASJW-PMERELPUSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50523262   

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
Cyclin-Dependent Kinase 5 (CDK5) (Homo sapiens (Human))	BDBM50523262 (CHEMBL4443468) Show SMILES [H][C@@]12CCCCN1C(=O)c1cccc(NC(=O)Nc3cc(ccn3)-c3cn(CCNc4c5CCCCc5nc5ccccc45)nn3)c21 |r| Show InChI InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.10E+3	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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523262 (CHEMBL4443468) Show SMILES [H][C@@]12CCCCN1C(=O)c1cccc(NC(=O)Nc3cc(ccn3)-c3cn(CCNc4c5CCCCc5nc5ccccc45)nn3)c21 |r| Show InChI InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	14	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
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50523262 (CHEMBL4443468) Show SMILES [H][C@@]12CCCCN1C(=O)c1cccc(NC(=O)Nc3cc(ccn3)-c3cn(CCNc4c5CCCCc5nc5ccccc45)nn3)c21 |r| Show InChI InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	254	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
Glycogen synthase kinase-3 (Sus scrofa)	BDBM50523262 (CHEMBL4443468) Show SMILES [H][C@@]12CCCCN1C(=O)c1cccc(NC(=O)Nc3cc(ccn3)-c3cn(CCNc4c5CCCCc5nc5ccccc45)nn3)c21 |r| Show InChI InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	19	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