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BDBM85206 CAS_312-45-8::HEMICHOLINIUM-3::Hemicholinium-3::NSC_9399

SMILES: C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)-c1ccc(cc1)C1(O)C[N+](C)(C)CCO1

InChI Key: InChIKey=JIWUESGGKYLPPG-UHFFFAOYSA-N

Data: 1 KI  1 IC50

PDB links: 2 PDB IDs match this monomer.

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 2 hits for monomerid = 85206   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM85206
PNG
(CAS_312-45-8 | HEMICHOLINIUM-3 | Hemicholinium-3 |...)
Show SMILES C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)-c1ccc(cc1)C1(O)C[N+](C)(C)CCO1
Show InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
PDB

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PC cid
PC sid
PDB
UniChem
Article
PubMed
11n/an/an/an/an/an/an/an/a



University of Arizona

Curated by PDSP Ki Database




J Pharmacol Exp Ther 284: 500-7 (1998)


Article DOI: 10.1021/acschembio.5b00655
BindingDB Entry DOI: 10.7270/Q2HX1B6S
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85206
PNG
(CAS_312-45-8 | HEMICHOLINIUM-3 | Hemicholinium-3 |...)
Show SMILES C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)-c1ccc(cc1)C1(O)C[N+](C)(C)CCO1
Show InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
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KEGG

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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Adenosine A3 receptor expressed in HEK293 cells using 0.1 nM [3H]AB-MECA


J Med Chem 48: 6887-96 (2005)


Article DOI: 10.1021/jm058018d
BindingDB Entry DOI: 10.7270/Q28C9X1X
More data for this
Ligand-Target Pair