BDBM50282226 CHEMBL4160694

SMILES: OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br

InChI Key: InChIKey=RZRKLCBSFPOTIQ-UHFFFAOYSA-N

Data: 3 KI  3 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 6 hits for monomerid = 50282226   

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))	BDBM50282226 (CHEMBL4160694) Show SMILES OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br Show InChI InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-7,16,22-24H,1,3H2	UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maribor Curated by ChEMBL					Assay Description Reversible competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis				Eur J Med Chem 136: 294-304 (2017) BindingDB Entry DOI: 10.7270/Q25Q4ZMK
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50282226 (CHEMBL4160694) Show SMILES OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br Show InChI InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-7,16,22-24H,1,3H2	PDB UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	PubMed	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maribor Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis				Eur J Med Chem 136: 294-304 (2017) BindingDB Entry DOI: 10.7270/Q25Q4ZMK
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50282226 (CHEMBL4160694) Show SMILES OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br Show InChI InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-7,16,22-24H,1,3H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	PubMed	9.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maribor Curated by ChEMBL					Assay Description Reversible competitive inhibition of human AChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis				Eur J Med Chem 136: 294-304 (2017) BindingDB Entry DOI: 10.7270/Q25Q4ZMK
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50282226 (CHEMBL4160694) Show SMILES OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br Show InChI InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-7,16,22-24H,1,3H2	PDB UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maribor Curated by ChEMBL					Assay Description Histamine H1 receptor antagonistic activity on the isolated guinea pig ileum determined by Schild plot.				Eur J Med Chem 136: 294-304 (2017) BindingDB Entry DOI: 10.7270/Q25Q4ZMK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50282226 (CHEMBL4160694) Show SMILES OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br Show InChI InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-7,16,22-24H,1,3H2	UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maribor Curated by ChEMBL					Assay Description Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes				Eur J Med Chem 136: 294-304 (2017) BindingDB Entry DOI: 10.7270/Q25Q4ZMK
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50282226 (CHEMBL4160694) Show SMILES OC(=O)C(F)(F)F.OC1C(Br)=CC2(C=CNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C=C1Br Show InChI InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-7,16,22-24H,1,3H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.52E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Maribor Curated by ChEMBL					Assay Description Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes				Eur J Med Chem 136: 294-304 (2017) BindingDB Entry DOI: 10.7270/Q25Q4ZMK
					More data for this Ligand-Target Pair