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BDBM50443668 CHEBI:5537::CHEMBL1290003::GRANISETRON

SMILES: CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12

InChI Key: InChIKey=MFWNKCLOYSRHCJ-BTTYYORXSA-N

Data: 2 Kd  2 EC50

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 4 hits for monomerid = 50443668   
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
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Homo sapiens (Human))
BDBM50443668
PNG
(CHEBI:5537 | CHEMBL1290003 | GRANISETRON)
Show SMILES CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
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n/an/an/an/a 500n/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Agonist activity at human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem 21: 7523-8 (2013)


Article DOI: 10.1016/j.bmc.2013.09.028
BindingDB Entry DOI: 10.7270/Q2JM2C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50443668
PNG
(CHEBI:5537 | CHEMBL1290003 | GRANISETRON)
Show SMILES CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
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PubMed
n/an/an/a 0.530n/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Binding affinity to human wild type 5-HT3A receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis


Bioorg Med Chem 21: 7523-8 (2013)


Article DOI: 10.1016/j.bmc.2013.09.028
BindingDB Entry DOI: 10.7270/Q2JM2C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Homo sapiens (Human))
BDBM50443668
PNG
(CHEBI:5537 | CHEMBL1290003 | GRANISETRON)
Show SMILES CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
PDB
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PubMed
n/an/an/a 0.200n/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Binding affinity to human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis


Bioorg Med Chem 21: 7523-8 (2013)


Article DOI: 10.1016/j.bmc.2013.09.028
BindingDB Entry DOI: 10.7270/Q2JM2C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50443668
PNG
(CHEBI:5537 | CHEMBL1290003 | GRANISETRON)
Show SMILES CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
PDB

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KEGG

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KEGG
PC cid
PC sid
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Article
PubMed
n/an/an/an/a 320n/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Agonist activity at human wild type 5-HT3A receptor expressed in HEK293 cells by FLIPR assay


Bioorg Med Chem 21: 7523-8 (2013)


Article DOI: 10.1016/j.bmc.2013.09.028
BindingDB Entry DOI: 10.7270/Q2JM2C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)