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Compile Data Set for Download or QSAR

Found 2994 hits with Last Name = 'yang' and Initial = 'z'   
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
HRH3


(GUINEA PIG)
BDBM50441652
PNG
(CHEMBL2437433)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(-c3cnccn3)c2=O)ccn1
Show InChI InChI=1S/C28H31FN8O2/c29-21-1-2-23-24(16-21)37(26-17-31-9-10-33-26)28(39)36(23)22-6-13-35(14-7-22)27(38)20-4-11-34(12-5-20)18-19-3-8-32-25(30)15-19/h1-3,8-10,15-17,20,22H,4-7,11-14,18H2,(H2,30,32)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM93624
PNG
(5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4...)
Show SMILES Cc1nc[nH]c1CN1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
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0.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329746
PNG
(CHEMBL1271731 | endo-2-((3S,5S)-3,5-dimethylmorpho...)
Show SMILES C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C23H32N4O3/c1-14-12-29-13-15(2)27(14)23-25-21-19(8-5-9-20(21)30-23)22(28)24-16-10-17-6-4-7-18(11-16)26(17)3/h5,8-9,14-18H,4,6-7,10-13H2,1-3H3,(H,24,28)/t14-,15-,17+,18+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441649
PNG
(CHEMBL2437416)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)ccn1
Show InChI InChI=1S/C24H30N6O2/c25-22-15-17(5-10-26-22)16-28-11-6-18(7-12-28)23(31)29-13-8-19(9-14-29)30-21-4-2-1-3-20(21)27-24(30)32/h1-5,10,15,18-19H,6-9,11-14,16H2,(H2,25,26)(H,27,32)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441646
PNG
(CHEMBL2437421)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccccc3n(CCN3CCOCC3)c2=O)ccn1
Show InChI InChI=1S/C30H41N7O3/c31-28-21-23(5-10-32-28)22-34-11-6-24(7-12-34)29(38)35-13-8-25(9-14-35)37-27-4-2-1-3-26(27)36(30(37)39)16-15-33-17-19-40-20-18-33/h1-5,10,21,24-25H,6-9,11-20,22H2,(H2,31,32)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441637
PNG
(CHEMBL2437430)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(-c3cc(F)cc(F)c3)c2=O)ccn1
Show InChI InChI=1S/C30H31F3N6O2/c31-21-1-2-26-27(17-21)39(25-15-22(32)14-23(33)16-25)30(41)38(26)24-6-11-37(12-7-24)29(40)20-4-9-36(10-5-20)18-19-3-8-35-28(34)13-19/h1-3,8,13-17,20,24H,4-7,9-12,18H2,(H2,34,35)
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0.950n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329748
PNG
(CHEMBL1271791 | endo-2-((3S,5S)-3-ethyl-5-methylmo...)
Show SMILES CC[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
Show InChI InChI=1S/C24H34N4O3/c1-4-17-14-30-13-15(2)28(17)24-26-22-20(9-6-10-21(22)31-24)23(29)25-16-11-18-7-5-8-19(12-16)27(18)3/h6,9-10,15-19H,4-5,7-8,11-14H2,1-3H3,(H,25,29)/t15-,17-,18+,19+/m0/s1
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1n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Voltage-gated T-type calcium channel


(Homo sapiens (Human))
BDBM50338167
PNG
((R)-2-(4-cyclopropylphenyl)-N-(1-(5-(2,2,2-trifluo...)
Show SMILES C[C@@H](NC(=O)Cc1ccc(cc1)C1CC1)c1ccc(OCC(F)(F)F)cn1 |r|
Show InChI InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Cav3.3 alpha1i


Bioorg Med Chem Lett 21: 1692-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.089
BindingDB Entry DOI: 10.7270/Q2736R6W
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441647
PNG
(CHEMBL2437420)
Show SMILES COCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccnc(N)c3)CC2)c1=O
Show InChI InChI=1S/C27H36N6O3/c1-36-17-16-32-23-4-2-3-5-24(23)33(27(32)35)22-9-14-31(15-10-22)26(34)21-7-12-30(13-8-21)19-20-6-11-29-25(28)18-20/h2-6,11,18,21-22H,7-10,12-17,19H2,1H3,(H2,28,29)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441642
PNG
(CHEMBL2437425)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(CC(F)(F)F)c2=O)ccn1
Show InChI InChI=1S/C26H30F4N6O2/c27-19-1-2-21-22(14-19)35(16-26(28,29)30)25(38)36(21)20-6-11-34(12-7-20)24(37)18-4-9-33(10-5-18)15-17-3-8-32-23(31)13-17/h1-3,8,13-14,18,20H,4-7,9-12,15-16H2,(H2,31,32)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329745
PNG
(CHEMBL1271730 | endo-2-((S)-3-tert-butylmorpholino...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)N1CCOC[C@@H]1C(C)(C)C |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C25H36N4O3/c1-25(2,3)21-15-31-12-11-29(21)24-27-22-19(9-6-10-20(22)32-24)23(30)26-16-13-17-7-5-8-18(14-16)28(17)4/h6,9-10,16-18,21H,5,7-8,11-15H2,1-4H3,(H,26,30)/t17-,18-,21-/m1/s1
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2n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441641
PNG
(CHEMBL2437426)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(CC3CC3)c2=O)ccn1
Show InChI InChI=1S/C28H35FN6O2/c29-22-3-4-24-25(16-22)34(18-19-1-2-19)28(37)35(24)23-8-13-33(14-9-23)27(36)21-6-11-32(12-7-21)17-20-5-10-31-26(30)15-20/h3-5,10,15-16,19,21,23H,1-2,6-9,11-14,17-18H2,(H2,30,31)
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441645
PNG
(CHEMBL2437422)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(CCN3CCOCC3)c2=O)ccn1
Show InChI InChI=1S/C30H40FN7O3/c31-24-1-2-26-27(20-24)37(14-13-34-15-17-41-18-16-34)30(40)38(26)25-6-11-36(12-7-25)29(39)23-4-9-35(10-5-23)21-22-3-8-33-28(32)19-22/h1-3,8,19-20,23,25H,4-7,9-18,21H2,(H2,32,33)
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329724
PNG
(CHEMBL1271960 | endo-2-((2S,6S)-2,6-dimethylpipera...)
Show SMILES C[C@H]1CNC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C23H33N5O2/c1-14-12-24-13-15(2)28(14)23-26-21-19(8-5-9-20(21)30-23)22(29)25-16-10-17-6-4-7-18(11-16)27(17)3/h5,8-9,14-18,24H,4,6-7,10-13H2,1-3H3,(H,25,29)/t14-,15-,17+,18+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441654
PNG
(CHEMBL2437431)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(-c3ccccn3)c2=O)ccn1
Show InChI InChI=1S/C29H32FN7O2/c30-22-4-5-24-25(18-22)37(27-3-1-2-11-33-27)29(39)36(24)23-9-15-35(16-10-23)28(38)21-7-13-34(14-8-21)19-20-6-12-32-26(31)17-20/h1-6,11-12,17-18,21,23H,7-10,13-16,19H2,(H2,31,32)
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441638
PNG
(CHEMBL2437429)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(-c3ccc(F)c(F)c3)c2=O)ccn1
Show InChI InChI=1S/C30H31F3N6O2/c31-21-1-4-26-27(16-21)39(23-2-3-24(32)25(33)17-23)30(41)38(26)22-8-13-37(14-9-22)29(40)20-6-11-36(12-7-20)18-19-5-10-35-28(34)15-19/h1-5,10,15-17,20,22H,6-9,11-14,18H2,(H2,34,35)
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2.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
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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3.40n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329744
PNG
(CHEMBL1271678 | endo-2-((S)-3-isobutylmorpholino)-...)
Show SMILES CC(C)C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:31:30:25.26.27:29.22.23|
Show InChI InChI=1S/C25H36N4O3/c1-16(2)12-20-15-31-11-10-29(20)25-27-23-21(8-5-9-22(23)32-25)24(30)26-17-13-18-6-4-7-19(14-17)28(18)3/h5,8-9,16-20H,4,6-7,10-15H2,1-3H3,(H,26,30)/t18-,19-,20+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441644
PNG
(CHEMBL2437423)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(CCCC(F)(F)F)c2=O)ccn1
Show InChI InChI=1S/C28H34F4N6O2/c29-21-2-3-23-24(17-21)37(11-1-9-28(30,31)32)27(40)38(23)22-7-14-36(15-8-22)26(39)20-5-12-35(13-6-20)18-19-4-10-34-25(33)16-19/h2-4,10,16-17,20,22H,1,5-9,11-15,18H2,(H2,33,34)
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3.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329742
PNG
(CHEMBL1271629 | endo-N-((1R,5R)-9-methyl-9-azabicy...)
Show SMILES CCC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
Show InChI InChI=1S/C24H34N4O3/c1-3-6-19-15-30-12-11-28(19)24-26-22-20(9-5-10-21(22)31-24)23(29)25-16-13-17-7-4-8-18(14-16)27(17)2/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3,(H,25,29)/t17-,18-,19+/m1/s1
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3.90n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of rat NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441653
PNG
(CHEMBL2437432)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(-c3ncccn3)c2=O)ccn1
Show InChI InChI=1S/C28H31FN8O2/c29-21-2-3-23-24(17-21)37(27-32-9-1-10-33-27)28(39)36(23)22-7-14-35(15-8-22)26(38)20-5-12-34(13-6-20)18-19-4-11-31-25(30)16-19/h1-4,9-11,16-17,20,22H,5-8,12-15,18H2,(H2,30,31)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401743
PNG
(CHEMBL2206526)
Show SMILES CN1CC(c2ccc(C)c(F)c2)c2ccccc2C1
Show InChI InChI=1S/C17H18FN/c1-12-7-8-13(9-17(12)18)16-11-19(2)10-14-5-3-4-6-15(14)16/h3-9,16H,10-11H2,1-2H3
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4.40n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50432209
PNG
(BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...)
Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 |w:9.8|
Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 23: 2089-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.126
BindingDB Entry DOI: 10.7270/Q2HH6MF0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Eur J Med Chem 57: 21-8 (2012)


Article DOI: 10.1016/j.ejmech.2012.09.016
BindingDB Entry DOI: 10.7270/Q2D50P1S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329741
PNG
(CHEMBL1271628 | endo-2-((S)-3-ethylmorpholino)-N-(...)
Show SMILES CC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C23H32N4O3/c1-3-16-14-29-11-10-27(16)23-25-21-19(8-5-9-20(21)30-23)22(28)24-15-12-17-6-4-7-18(13-15)26(17)2/h5,8-9,15-18H,3-4,6-7,10-14H2,1-2H3,(H,24,28)/t16-,17+,18+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329730
PNG
((S)-2-amino-6-chloro-N-(quinuclidin-3-yl)benzo[d]o...)
Show SMILES Nc1nc2c(cc(Cl)cc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:14.15,TLB:13:14:18.17:20.21,(4.69,-4.73,;3.15,-4.73,;2.24,-3.48,;.76,-3.96,;-.57,-3.2,;-1.9,-3.97,;-1.9,-5.51,;-3.24,-6.28,;-.57,-6.28,;.76,-5.51,;2.24,-5.99,;-.58,-1.66,;-1.91,-.89,;.76,-.88,;.75,.66,;.56,2.04,;2.02,2.68,;3.38,2.08,;3.65,.68,;2.28,1.32,;2.54,3.21,;2.09,4.32,)|
Show InChI InChI=1S/C15H17ClN4O2/c16-9-5-10(13-12(6-9)22-15(17)19-13)14(21)18-11-7-20-3-1-8(11)2-4-20/h5-6,8,11H,1-4,7H2,(H2,17,19)(H,18,21)/t11-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441651
PNG
(CHEMBL2437417)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccccc3n(CCCC(F)(F)F)c2=O)ccn1
Show InChI InChI=1S/C28H35F3N6O2/c29-28(30,31)11-3-13-36-23-4-1-2-5-24(23)37(27(36)39)22-9-16-35(17-10-22)26(38)21-7-14-34(15-8-21)19-20-6-12-33-25(32)18-20/h1-2,4-6,12,18,21-22H,3,7-11,13-17,19H2,(H2,32,33)
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4.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
Voltage-gated T-type calcium channel


(Homo sapiens (Human))
BDBM50338166
PNG
((R)-2-(4-tert-butylphenyl)-N-(1-(5-methoxypyridin-...)
Show SMILES COc1ccc(nc1)[C@@H](C)NC(=O)Cc1ccc(cc1)C(C)(C)C |r|
Show InChI InChI=1S/C20H26N2O2/c1-14(18-11-10-17(24-5)13-21-18)22-19(23)12-15-6-8-16(9-7-15)20(2,3)4/h6-11,13-14H,12H2,1-5H3,(H,22,23)/t14-/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at Cav3.3 alpha1i expressed in HEK293 cells at -100 mV by standard voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 21: 1692-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.089
BindingDB Entry DOI: 10.7270/Q2736R6W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329743
PNG
(CHEMBL1271677 | endo-2-((S)-3-isopropylmorpholino)...)
Show SMILES CC(C)[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
Show InChI InChI=1S/C24H34N4O3/c1-15(2)20-14-30-11-10-28(20)24-26-22-19(8-5-9-21(22)31-24)23(29)25-16-12-17-6-4-7-18(13-16)27(17)3/h5,8-9,15-18,20H,4,6-7,10-14H2,1-3H3,(H,25,29)/t17-,18-,20-/m1/s1
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5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401732
PNG
(CHEMBL2206507)
Show SMILES CN1CC(c2cccc(Cl)c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H18ClN/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13/h3-9,17H,10-11H2,1-2H3
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5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441640
PNG
(CHEMBL2437427)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(C3CCCC3)c2=O)ccn1
Show InChI InChI=1S/C29H37FN6O2/c30-22-5-6-25-26(18-22)36(23-3-1-2-4-23)29(38)35(25)24-10-15-34(16-11-24)28(37)21-8-13-33(14-9-21)19-20-7-12-32-27(31)17-20/h5-7,12,17-18,21,23-24H,1-4,8-11,13-16,19H2,(H2,31,32)
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5.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401731
PNG
(CHEMBL2206508)
Show SMILES CN1CC(c2cc(F)cc(F)c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H17F2N/c1-11-3-4-16-13(5-11)9-20(2)10-17(16)12-6-14(18)8-15(19)7-12/h3-8,17H,9-10H2,1-2H3
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5.80n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5.97n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50346920
PNG
(CHEMBL1795686)
Show SMILES CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(ccc2C)C(=O)NCCO)c1=O
Show InChI InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441655
PNG
(CHEMBL2437415)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccc(F)cc3n(Cc3ccccc3)c2=O)ccn1
Show InChI InChI=1S/C31H35FN6O2/c32-25-6-7-27-28(19-25)37(21-22-4-2-1-3-5-22)31(40)38(27)26-11-16-36(17-12-26)30(39)24-9-14-35(15-10-24)20-23-8-13-34-29(33)18-23/h1-8,13,18-19,24,26H,9-12,14-17,20-21H2,(H2,33,34)
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50401730
PNG
(CHEMBL2206509)
Show SMILES CN1C[C@@H](c2ccc(F)cc2)c2ccc(C)cc2C1 |r|
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of rat NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329747
PNG
(2-((3S,5S)-3,5-dimethylmorpholino)-N-((S)-quinucli...)
Show SMILES C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wU:1.0,wD:20.22,5.5,TLB:19:20:24.23:26.27,(46.08,-23.8,;46.85,-25.13,;48.39,-25.12,;49.17,-26.46,;48.39,-27.8,;46.86,-27.8,;46.08,-29.13,;46.09,-26.46,;44.55,-26.46,;43.64,-25.21,;42.16,-25.69,;40.83,-24.93,;39.5,-25.7,;39.5,-27.24,;40.83,-28.01,;42.17,-27.24,;43.64,-27.72,;40.82,-23.39,;39.49,-22.62,;42.16,-22.61,;42.15,-21.07,;41.96,-19.69,;43.43,-19.05,;44.78,-19.65,;45.05,-21.05,;43.69,-20.41,;43.94,-18.52,;43.5,-17.41,)|
Show InChI InChI=1S/C21H28N4O3/c1-13-11-27-12-14(2)25(13)21-23-19-16(4-3-5-18(19)28-21)20(26)22-17-10-24-8-6-15(17)7-9-24/h3-5,13-15,17H,6-12H2,1-2H3,(H,22,26)/t13-,14-,17+/m0/s1
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6.80n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401730
PNG
(CHEMBL2206509)
Show SMILES CN1C[C@@H](c2ccc(F)cc2)c2ccc(C)cc2C1 |r|
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401744
PNG
(CHEMBL2206525)
Show SMILES CN1CC(c2ccc(Cl)c(F)c2)c2ccccc2C1
Show InChI InChI=1S/C16H15ClFN/c1-19-9-12-4-2-3-5-13(12)14(10-19)11-6-7-15(17)16(18)8-11/h2-8,14H,9-10H2,1H3
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7.20n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401737
PNG
(CHEMBL2206532)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1cccc(C)c1
Show InChI InChI=1S/C18H21NO/c1-13-5-4-6-14(9-13)18-12-19(2)11-15-10-16(20-3)7-8-17(15)18/h4-10,18H,11-12H2,1-3H3
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7.30n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441643
PNG
(CHEMBL2437424)
Show SMILES CC(C)Cn1c2cc(F)ccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccnc(N)c3)CC2)c1=O
Show InChI InChI=1S/C28H37FN6O2/c1-19(2)17-34-25-16-22(29)3-4-24(25)35(28(34)37)23-8-13-33(14-9-23)27(36)21-6-11-32(12-7-21)18-20-5-10-31-26(30)15-20/h3-5,10,15-16,19,21,23H,6-9,11-14,17-18H2,1-2H3,(H2,30,31)
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7.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329728
PNG
(CHEMBL1272073 | endo-2-cyclopropyl-N-((1R,5R)-9-me...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)C1CC1 |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C20H25N3O2/c1-23-14-4-2-5-15(23)11-13(10-14)21-19(24)16-6-3-7-17-18(16)22-20(25-17)12-8-9-12/h3,6-7,12-15H,2,4-5,8-11H2,1H3,(H,21,24)/t14-,15-/m1/s1
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8.30n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401738
PNG
(CHEMBL2206531)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C17H17F2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
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9n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50401740
PNG
(CHEMBL2206529)
Show SMILES CN1CC(c2ccc(C)cc2)c2cccc(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-7-9-15(10-8-13)18-12-19(3)11-17-14(2)5-4-6-16(17)18/h4-10,18H,11-12H2,1-3H3
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10.6n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50441656
PNG
(CHEMBL2437414)
Show SMILES Nc1cc(CN2CCC(CC2)C(=O)N2CCC(CC2)n2c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)ccn1
Show InChI InChI=1S/C31H35ClN6O2/c32-25-7-5-22(6-8-25)21-37-27-3-1-2-4-28(27)38(31(37)40)26-12-17-36(18-13-26)30(39)24-10-15-35(16-11-24)20-23-9-14-34-29(33)19-23/h1-9,14,19,24,26H,10-13,15-18,20-21H2,(H2,33,34)
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates


Bioorg Med Chem Lett 23: 6001-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.012
BindingDB Entry DOI: 10.7270/Q2542Q1F
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401716
PNG
(CHEMBL2206524)
Show SMILES CN1CC(c2ccc(F)c(F)c2)c2ccccc2C1
Show InChI InChI=1S/C16H15F2N/c1-19-9-12-4-2-3-5-13(12)14(10-19)11-6-7-15(17)16(18)8-11/h2-8,14H,9-10H2,1H3
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12.3n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329754
PNG
((S)-2-(diethylamino)-N-(quinuclidin-3-yl)benzo[d]o...)
Show SMILES CCN(CC)c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:17.18,TLB:16:17:21.20:23.24,(.57,-1.9,;-.97,-1.9,;-1.74,-3.24,;-.97,-4.57,;.57,-4.56,;-3.28,-3.24,;-4.19,-1.99,;-5.66,-2.47,;-7,-1.7,;-8.32,-2.47,;-8.33,-4.02,;-6.99,-4.79,;-5.66,-4.02,;-4.19,-4.49,;-7,-.16,;-8.34,.6,;-5.67,.61,;-5.67,2.15,;-5.87,3.53,;-4.4,4.18,;-3.05,3.57,;-2.77,2.17,;-4.14,2.81,;-3.88,4.71,;-4.33,5.81,)|
Show InChI InChI=1S/C19H26N4O2/c1-3-23(4-2)19-21-17-14(6-5-7-16(17)25-19)18(24)20-15-12-22-10-8-13(15)9-11-22/h5-7,13,15H,3-4,8-12H2,1-2H3,(H,20,24)/t15-/m1/s1
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12.4n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329739
PNG
(CHEMBL1271570 | endo-N-(8-methyl-8-azabicyclo[3.2....)
Show SMILES C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:28:27:22.23.24:26.19.20|
Show InChI InChI=1S/C22H30N4O3/c1-14-13-28-10-9-26(14)22-24-20-18(7-4-8-19(20)29-22)21(27)23-15-11-16-5-3-6-17(12-15)25(16)2/h4,7-8,14-17H,3,5-6,9-13H2,1-2H3,(H,23,27)/t14-,16+,17+/m0/s1
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12.9n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
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