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Compile Data Set for Download or QSAR

Found 5 hits of kd for UniProtKB: O95264   
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 3A/3B


(Homo sapiens (Human))
BDBM50417287
PNG
(Aloxi | Aurothioglucose | PALONOSETRON | PALONOSET...)
Show SMILES O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |wU:4.14,wD:14.16,(.24,-11.26,;.24,-12.8,;1.58,-13.56,;1.58,-15.1,;.24,-15.88,;.24,-17.42,;-1.09,-18.19,;-2.42,-17.42,;-2.42,-15.88,;-3.77,-15.1,;-3.77,-13.56,;-2.43,-12.78,;-1.09,-13.56,;-1.09,-15.1,;2.91,-12.8,;2.91,-11.26,;4.25,-10.49,;5.58,-11.26,;5.58,-12.8,;4.25,-13.56,;4.79,-12.41,;3.77,-11.79,)|
Show InChI InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
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n/an/an/a 0.180n/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/3B


(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/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 1A/1B/1D/1E/1F/2A/2B/2C/3A/3B/3C/3D/3E/4/5A/6/7


(Homo sapiens (Human))
BDBM50224302
PNG
(CHEMBL31783)
Show SMILES CSc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C13H18N2S/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
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n/an/an/a 43n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to displace [3H]5-HT binding to 5-hydroxytryptamine receptor using 1 uM LSD as masking ligand, activity is expressed as Kd.


J Med Chem 25: 908-13 (1982)


BindingDB Entry DOI: 10.7270/Q2H70J1R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1E/1F/2A/2B/2C/3A/3B/3C/3D/3E/4/5A/6/7


(Homo sapiens (Human))
BDBM50224305
PNG
(CHEMBL285355)
Show SMILES CSc1cccc2[nH]cc(CCN(C)C)c12
Show InChI InChI=1S/C13H18N2S/c1-15(2)8-7-10-9-14-11-5-4-6-12(16-3)13(10)11/h4-6,9,14H,7-8H2,1-3H3
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n/an/an/a 8.40E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to displace [3H]5-HT binding to 5-hydroxytryptamine receptor site using 1 uM LSD as masking ligand, activity is expressed as Kd.


J Med Chem 25: 908-13 (1982)


BindingDB Entry DOI: 10.7270/Q2H70J1R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1E/1F/2A/2B/2C/3A/3B/3C/3D/3E/4/5A/6/7


(Homo sapiens (Human))
BDBM50224303
PNG
(CHEMBL283686)
Show SMILES CN(C)CCc1c[nH]c2cc3OCOc3cc12
Show InChI InChI=1S/C13H16N2O2/c1-15(2)4-3-9-7-14-11-6-13-12(5-10(9)11)16-8-17-13/h5-7,14H,3-4,8H2,1-2H3
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n/an/an/a 8.40E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to displace [3H]5-HT binding to 5-hydroxytryptamine receptor site using 1 uM LSD as masking ligand, activity is expressed as Kd.


J Med Chem 25: 908-13 (1982)


BindingDB Entry DOI: 10.7270/Q2H70J1R
More data for this
Ligand-Target Pair