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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)
LigandTarget/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
pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50282226
PNG
(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+3n/an/an/an/an/an/an/an/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
PNG
(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+4n/an/an/an/an/an/an/an/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
PNG
(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+4n/an/an/an/an/an/an/an/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
PNG
(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/an/a 1.58E+4n/an/an/an/an/an/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
PNG
(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/an/a 1.45E+4n/an/an/an/an/an/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
PNG
(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/an/a 1.52E+5n/an/an/an/an/an/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