BDBM50509708 CHEMBL4458648

SMILES: S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12

InChI Key: InChIKey=GHGXCYPXBDQVRC-UHFFFAOYSA-N

Data: 2 KI  5 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 7 hits for monomerid = 50509708   

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 (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	121	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human AChE assessed as dissociation constant using acetylthiocholine iodide as substrate incubated for 10 mins b...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	253	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodi...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	622	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	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	218	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012
					More data for this Ligand-Target Pair