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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50048411   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50214493
PNG
(CHEMBL145033 | RS-16456)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@@H]1CN2CCC1CC2 |wD:16.17,(10.97,-11.6,;11.99,-10.46,;13.51,-10.76,;11.51,-8.99,;12.41,-7.75,;11.5,-6.49,;10.03,-6.98,;8.7,-6.21,;7.37,-7.01,;7.37,-8.55,;6.03,-9.32,;8.7,-9.32,;10.04,-8.52,;8.69,-4.67,;7.36,-3.93,;10.03,-3.9,;10.02,-2.36,;8.69,-1.62,;8.69,-.08,;10.03,.72,;11.36,-.08,;11.36,-1.59,;10.58,-.26,;9.48,-1.36,)|
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0.138n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50214492
PNG
(CHEMBL145725 | RS-16566)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)|
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0.145n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50056419
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1
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0.182n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50214492
PNG
(CHEMBL145725 | RS-16566)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)|
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0.537n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50214494
PNG
(CHEMBL142852 | RS-33800)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20|
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50031475
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m0/s1
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3.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50031475
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m0/s1
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5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50214494
PNG
(CHEMBL142852 | RS-33800)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20|
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20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
Serotonin 4 (5-HT4) receptor


(GUINEA PIG)
BDBM50214492
PNG
(CHEMBL145725 | RS-16566)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)|
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24n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
Serotonin 4 (5-HT4) receptor


(GUINEA PIG)
BDBM50214494
PNG
(CHEMBL142852 | RS-33800)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20|
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158n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
Serotonin 4 (5-HT4) receptor


(GUINEA PIG)
BDBM50056419
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1
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437n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50214493
PNG
(CHEMBL145033 | RS-16456)
Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@@H]1CN2CCC1CC2 |wD:16.17,(10.97,-11.6,;11.99,-10.46,;13.51,-10.76,;11.51,-8.99,;12.41,-7.75,;11.5,-6.49,;10.03,-6.98,;8.7,-6.21,;7.37,-7.01,;7.37,-8.55,;6.03,-9.32,;8.7,-9.32,;10.04,-8.52,;8.69,-4.67,;7.36,-3.93,;10.03,-3.9,;10.02,-2.36,;8.69,-1.62,;8.69,-.08,;10.03,.72,;11.36,-.08,;11.36,-1.59,;10.58,-.26,;9.48,-1.36,)|
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603n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
Serotonin 4 (5-HT4) receptor


(GUINEA PIG)
BDBM50031475
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m0/s1
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2.82E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50056419
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1
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5.01E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2D49
More data for this
Ligand-Target Pair