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BDBM50079364 CHEMBL3416995::US9663465, 7

SMILES: COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1

InChI Key: InChIKey=YKSIZFAAHBYGMG-UHFFFAOYSA-N

Data: 2 KI  2 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 = 50079364   
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
HTR4


(GUINEA PIG)
BDBM50079364
PNG
(CHEMBL3416995 | US9663465, 7)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C20H29ClN2O2/c1-25-20-12-18(22)17(21)11-16(20)19(24)6-5-14-7-9-23(10-8-14)13-15-3-2-4-15/h11-12,14-15H,2-10,13,22H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.80n/an/an/an/an/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079364
PNG
(CHEMBL3416995 | US9663465, 7)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C20H29ClN2O2/c1-25-20-12-18(22)17(21)11-16(20)19(24)6-5-14-7-9-23(10-8-14)13-15-3-2-4-15/h11-12,14-15H,2-10,13,22H2,1H3
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
8.80n/an/an/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)


BindingDB Entry DOI: 10.7270/Q23J3G2W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50079364
PNG
(CHEMBL3416995 | US9663465, 7)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C20H29ClN2O2/c1-25-20-12-18(22)17(21)11-16(20)19(24)6-5-14-7-9-23(10-8-14)13-15-3-2-4-15/h11-12,14-15H,2-10,13,22H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 577n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)


BindingDB Entry DOI: 10.7270/Q23J3G2W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50079364
PNG
(CHEMBL3416995 | US9663465, 7)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C20H29ClN2O2/c1-25-20-12-18(22)17(21)11-16(20)19(24)6-5-14-7-9-23(10-8-14)13-15-3-2-4-15/h11-12,14-15H,2-10,13,22H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 577n/an/an/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair