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BDBM50272633 CHEMBL4130059

SMILES: Nc1c2CCCCCc2nc2cccc(N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3)c12

InChI Key: InChIKey=YOZKDYTZTOXPRA-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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 3 hits for monomerid = 50272633   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50272633
PNG
(CHEMBL4130059)
Show SMILES Nc1c2CCCCCc2nc2cccc(N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3)c12
Show InChI InChI=1S/C31H36N6/c32-20-22-12-13-26-25(19-22)23(21-34-26)7-4-5-14-36-15-17-37(18-16-36)29-11-6-10-28-30(29)31(33)24-8-2-1-3-9-27(24)35-28/h6,10-13,19,21,34H,1-5,7-9,14-18H2,(H2,33,35)
Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 146n/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay


Bioorg Med Chem 26: 3117-3125 (2018)


BindingDB Entry DOI: 10.7270/Q28P631Z
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM50272633
PNG
(CHEMBL4130059)
Show SMILES Nc1c2CCCCCc2nc2cccc(N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3)c12
Show InChI InChI=1S/C31H36N6/c32-20-22-12-13-26-25(19-22)23(21-34-26)7-4-5-14-36-15-17-37(18-16-36)29-11-6-10-28-30(29)31(33)24-8-2-1-3-9-27(24)35-28/h6,10-13,19,21,34H,1-5,7-9,14-18H2,(H2,33,35)
Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 230n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method


Bioorg Med Chem 26: 3117-3125 (2018)


BindingDB Entry DOI: 10.7270/Q28P631Z
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM50272633
PNG
(CHEMBL4130059)
Show SMILES Nc1c2CCCCCc2nc2cccc(N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3)c12
Show InChI InChI=1S/C31H36N6/c32-20-22-12-13-26-25(19-22)23(21-34-26)7-4-5-14-36-15-17-37(18-16-36)29-11-6-10-28-30(29)31(33)24-8-2-1-3-9-27(24)35-28/h6,10-13,19,21,34H,1-5,7-9,14-18H2,(H2,33,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.83E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method


Bioorg Med Chem 26: 3117-3125 (2018)


BindingDB Entry DOI: 10.7270/Q28P631Z
More data for this
Ligand-Target Pair