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Compile Data Set for Download or QSAR

Found 16 hits from Birla Institute of Technology& Science   
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
HTR3A


(GUINEA PIG)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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n/an/an/a 126n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417873
PNG
(CHEMBL1668036)
Show SMILES CCOc1nc2ccccc2nc1C(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C21H20N4O2/c1-2-27-21-19(24-17-9-5-6-10-18(17)25-21)20(26)22-12-11-14-13-23-16-8-4-3-7-15(14)16/h3-10,13,23H,2,11-12H2,1H3,(H,22,26)
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n/an/an/a 63.1n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417860
PNG
(CHEMBL1668037)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(cc1)N(CC)CC
Show InChI InChI=1S/C21H24N4O2/c1-4-25(5-2)16-13-11-15(12-14-16)22-20(26)19-21(27-6-3)24-18-10-8-7-9-17(18)23-19/h7-14H,4-6H2,1-3H3,(H,22,26)
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n/an/an/a 1.00E+4n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417861
PNG
(CHEMBL1668035)
Show SMILES CCOc1nc2ccccc2nc1C(=O)NCCN(CC)CC
Show InChI InChI=1S/C17H24N4O2/c1-4-21(5-2)12-11-18-16(22)15-17(23-6-3)20-14-10-8-7-9-13(14)19-15/h7-10H,4-6,11-12H2,1-3H3,(H,18,22)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417862
PNG
(CHEMBL1668034)
Show SMILES CCOc1nc2ccccc2nc1C(=O)NCCN(C)C
Show InChI InChI=1S/C15H20N4O2/c1-4-21-15-13(14(20)16-9-10-19(2)3)17-11-7-5-6-8-12(11)18-15/h5-8H,4,9-10H2,1-3H3,(H,16,20)
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n/an/an/a 126n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417863
PNG
(CHEMBL1668033)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC=C)CC1
Show InChI InChI=1S/C18H22N4O2/c1-3-9-21-10-12-22(13-11-21)18(23)16-17(24-4-2)20-15-8-6-5-7-14(15)19-16/h3,5-8H,1,4,9-13H2,2H3
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n/an/an/a 158n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417864
PNG
(CHEMBL1668032)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C17H22N4O2/c1-3-20-9-11-21(12-10-20)17(22)15-16(23-4-2)19-14-8-6-5-7-13(14)18-15/h5-8H,3-4,9-12H2,1-2H3
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n/an/an/a 31.6n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417865
PNG
(CHEMBL1668031)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C16H20N4O2/c1-3-22-15-14(16(21)20-10-8-19(2)9-11-20)17-12-6-4-5-7-13(12)18-15/h4-7H,3,8-11H2,1-2H3
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n/an/an/a 19.9n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417866
PNG
(CHEMBL1668030)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H24N4O2/c1-2-28-21-20(23-18-10-6-7-11-19(18)24-21)22(27)26-14-12-25(13-15-26)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
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n/an/an/a 2.51E+4n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417867
PNG
(CHEMBL1668028)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2/c1-2-31-20-19(26-17-8-3-4-9-18(17)27-20)21(30)29-12-10-28(11-13-29)16-7-5-6-15(14-16)22(23,24)25/h3-9,14H,2,10-13H2,1H3
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n/an/an/a 7.94E+3n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417868
PNG
(CHEMBL1668027)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C21H21ClN4O2/c1-2-28-20-19(23-17-8-3-4-9-18(17)24-20)21(27)26-12-10-25(11-13-26)16-7-5-6-15(22)14-16/h3-9,14H,2,10-13H2,1H3
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n/an/an/a 251n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417869
PNG
(CHEMBL1668026)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4O2/c1-2-28-20-19(23-17-5-3-4-6-18(17)24-20)21(27)26-13-11-25(12-14-26)16-9-7-15(22)8-10-16/h3-10H,2,11-14H2,1H3
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n/an/an/a 1.00E+3n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417870
PNG
(CHEMBL1668025)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C22H24N4O3/c1-3-29-21-20(23-18-6-4-5-7-19(18)24-21)22(27)26-14-12-25(13-15-26)16-8-10-17(28-2)11-9-16/h4-11H,3,12-15H2,1-2H3
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n/an/an/a 158n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417871
PNG
(CHEMBL1668024)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C22H24N4O3/c1-3-29-21-20(23-16-8-4-5-9-17(16)24-21)22(27)26-14-12-25(13-15-26)18-10-6-7-11-19(18)28-2/h4-11H,3,12-15H2,1-2H3
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n/an/an/a 100n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417872
PNG
(CHEMBL1668023)
Show SMILES CCOc1nc2ccccc2nc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-2-27-20-19(22-17-10-6-7-11-18(17)23-20)21(26)25-14-12-24(13-15-25)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
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n/an/an/a 1.00E+4n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417859
PNG
(CHEMBL1668029)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C16H14N4O2/c1-2-22-16-14(15(21)18-11-6-5-9-17-10-11)19-12-7-3-4-8-13(12)20-16/h3-10H,2H2,1H3,(H,18,21)
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n/an/an/a 1.58E+4n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair