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Compile Data Set for Download or QSAR

Found 11 hits from Department of Chemistry and Applied Biosciences   
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
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50212599
PNG
(CHEMBL426912 | N-Isobutyl-(2E,4E)-dodecadienamide ...)
Show SMILES CCCCCCC\C=C\C=C\C(=O)NCC(C)C
Show InChI InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
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PubMed
52n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor expressed in HEK cells


J Nat Prod 70: 1010-5 (2007)


Article DOI: 10.1021/np060598+
BindingDB Entry DOI: 10.7270/Q2930SV5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317420
PNG
(1-Dehydro-10-gingerdione | CHEMBL1094100)
Show SMILES CCCCCCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1
Show InChI InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3
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3.59E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317425
PNG
(10-Gingerol | CHEMBL549472)
Show SMILES CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1
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3.74E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317423
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-tetradec-4-en-3...)
Show SMILES CCCCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3
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5.84E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317422
PNG
(1-Dehydro-6-gingerdione | CHEMBL1096043)
Show SMILES CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3
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6.53E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317421
PNG
(1-Dehydro-8-gingerdione | CHEMBL1096044)
Show SMILES CCCCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1
Show InChI InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3
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6.54E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317419
PNG
(6-Dihydroparadol | CHEMBL1094101)
Show SMILES CCCCCCCC(O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H28O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,15,18-19H,3-9,11H2,1-2H3
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9.53E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317426
PNG
(8-Gingerol | CHEMBL1095671)
Show SMILES CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1
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1.17E+4n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50317424
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-dodec-4-en-3-on...)
Show SMILES CCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3
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1.31E+4n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50240419
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-dec-4-en-3-one ...)
Show SMILES CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
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1.80E+4n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50275147
PNG
(6-Gingerol | BDBM50317427 | CHEMBL446043 | GINGERO...)
Show SMILES CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair