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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'olubajo' and Initial = 'o'   
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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1.70n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401675
PNG
(CHEMBL2205361)
Show SMILES Cc1c(oc2ccccc12)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C24H28N2O2/c1-19-21-13-6-7-14-22(21)28-23(19)24(27)26(20-11-4-2-5-12-20)18-10-17-25-15-8-3-9-16-25/h2,4-7,11-14H,3,8-10,15-18H2,1H3
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7.80n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401674
PNG
(CHEMBL2205362)
Show SMILES COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
Show InChI InChI=1S/C26H32N2O4/c1-19-21-17-23(30-2)24(31-3)18-22(21)32-25(19)26(29)28(20-11-6-4-7-12-20)16-10-15-27-13-8-5-9-14-27/h4,6-7,11-12,17-18H,5,8-10,13-16H2,1-3H3
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27.5n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401673
PNG
(CHEMBL2205360)
Show SMILES COc1ccc2c(C)c(oc2c1)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C25H30N2O3/c1-19-22-13-12-21(29-2)18-23(22)30-24(19)25(28)27(20-10-5-3-6-11-20)17-9-16-26-14-7-4-8-15-26/h3,5-6,10-13,18H,4,7-9,14-17H2,1-2H3
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34n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50401673
PNG
(CHEMBL2205360)
Show SMILES COc1ccc2c(C)c(oc2c1)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C25H30N2O3/c1-19-22-13-12-21(29-2)18-23(22)30-24(19)25(28)27(20-10-5-3-6-11-20)17-9-16-26-14-7-4-8-15-26/h3,5-6,10-13,18H,4,7-9,14-17H2,1-2H3
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204n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(Homo sapiens (Human))
BDBM50021546
PNG
(4-Fluoro-3-(1-hydroxy-2-methylamino-ethyl)-phenol ...)
Show SMILES CNCC(O)c1cc(O)ccc1F
Show InChI InChI=1/C9H12FNO2/c1-11-5-9(13)7-4-6(12)2-3-8(7)10/h2-4,9,11-13H,5H2,1H3
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230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to displace [3H]clonidine form alpha-2 adrenergic receptor site in guinea pig cerebral cortical membranes.


J Med Chem 29: 1982-8 (1986)


Article DOI: 10.1021/jm00160a030
BindingDB Entry DOI: 10.7270/Q24M96QC
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50401675
PNG
(CHEMBL2205361)
Show SMILES Cc1c(oc2ccccc12)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C24H28N2O2/c1-19-21-13-6-7-14-22(21)28-23(19)24(27)26(20-11-4-2-5-12-20)18-10-17-25-15-8-3-9-16-25/h2,4-7,11-14H,3,8-10,15-18H2,1H3
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249n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from alpha2C adrenergic receptor after 40 mins by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(Homo sapiens (Human))
BDBM50067212
PNG
(CHEBI:8093 | Cyclomydril | Duo-Medihaler | PHENYLE...)
Show SMILES CNC[C@H](O)c1cccc(O)c1
Show InChI InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/s2
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390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to displace [3H]clonidine form alpha-2 adrenergic receptor site in guinea pig cerebral cortical membranes.


J Med Chem 29: 1982-8 (1986)


Article DOI: 10.1021/jm00160a030
BindingDB Entry DOI: 10.7270/Q24M96QC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50401673
PNG
(CHEMBL2205360)
Show SMILES COc1ccc2c(C)c(oc2c1)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C25H30N2O3/c1-19-22-13-12-21(29-2)18-23(22)30-24(19)25(28)27(20-10-5-3-6-11-20)17-9-16-26-14-7-4-8-15-26/h3,5-6,10-13,18H,4,7-9,14-17H2,1-2H3
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653n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from alpha2A adrenergic receptor after 40 mins by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50401675
PNG
(CHEMBL2205361)
Show SMILES Cc1c(oc2ccccc12)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C24H28N2O2/c1-19-21-13-6-7-14-22(21)28-23(19)24(27)26(20-11-4-2-5-12-20)18-10-17-25-15-8-3-9-16-25/h2,4-7,11-14H,3,8-10,15-18H2,1H3
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936n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50401674
PNG
(CHEMBL2205362)
Show SMILES COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
Show InChI InChI=1S/C26H32N2O4/c1-19-21-17-23(30-2)24(31-3)18-22(21)32-25(19)26(29)28(20-11-6-4-7-12-20)16-10-15-27-13-8-5-9-14-27/h4,6-7,11-12,17-18H,5,8-10,13-16H2,1-3H3
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945n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from alpha2A adrenergic receptor after 40 mins by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(Homo sapiens (Human))
BDBM50225886
PNG
(CHEMBL62072)
Show SMILES CNCC(O)c1ccc(F)c(O)c1
Show InChI InChI=1/C9H12FNO2/c1-11-5-9(13)6-2-3-7(10)8(12)4-6/h2-4,9,11-13H,5H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to displace [3H]clonidine form alpha-2 adrenergic receptor site in guinea pig cerebral cortical membranes.


J Med Chem 29: 1982-8 (1986)


Article DOI: 10.1021/jm00160a030
BindingDB Entry DOI: 10.7270/Q24M96QC
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(Homo sapiens (Human))
BDBM50021545
PNG
(2-Fluoro-3-(1-hydroxy-2-methylamino-ethyl)-phenol ...)
Show SMILES CNCC(O)c1cccc(O)c1F
Show InChI InChI=1/C9H12FNO2/c1-11-5-8(13)6-3-2-4-7(12)9(6)10/h2-4,8,11-13H,5H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to displace [3H]clonidine form alpha-2 adrenergic receptor site in guinea pig cerebral cortical membranes.


J Med Chem 29: 1982-8 (1986)


Article DOI: 10.1021/jm00160a030
BindingDB Entry DOI: 10.7270/Q24M96QC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50401675
PNG
(CHEMBL2205361)
Show SMILES Cc1c(oc2ccccc12)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C24H28N2O2/c1-19-21-13-6-7-14-22(21)28-23(19)24(27)26(20-11-4-2-5-12-20)18-10-17-25-15-8-3-9-16-25/h2,4-7,11-14H,3,8-10,15-18H2,1H3
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1.23E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from alpha2A adrenergic receptor after 40 mins by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50401674
PNG
(CHEMBL2205362)
Show SMILES COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
Show InChI InChI=1S/C26H32N2O4/c1-19-21-17-23(30-2)24(31-3)18-22(21)32-25(19)26(29)28(20-11-6-4-7-12-20)16-10-15-27-13-8-5-9-14-27/h4,6-7,11-12,17-18H,5,8-10,13-16H2,1-3H3
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1.54E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from alpha2C adrenergic receptor after 40 mins by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50401674
PNG
(CHEMBL2205362)
Show SMILES COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
Show InChI InChI=1S/C26H32N2O4/c1-19-21-17-23(30-2)24(31-3)18-22(21)32-25(19)26(29)28(20-11-6-4-7-12-20)16-10-15-27-13-8-5-9-14-27/h4,6-7,11-12,17-18H,5,8-10,13-16H2,1-3H3
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2.56E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50401673
PNG
(CHEMBL2205360)
Show SMILES COc1ccc2c(C)c(oc2c1)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C25H30N2O3/c1-19-22-13-12-21(29-2)18-23(22)30-24(19)25(28)27(20-10-5-3-6-11-20)17-9-16-26-14-7-4-8-15-26/h3,5-6,10-13,18H,4,7-9,14-17H2,1-2H3
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2.77E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50401674
PNG
(CHEMBL2205362)
Show SMILES COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
Show InChI InChI=1S/C26H32N2O4/c1-19-21-17-23(30-2)24(31-3)18-22(21)32-25(19)26(29)28(20-11-6-4-7-12-20)16-10-15-27-13-8-5-9-14-27/h4,6-7,11-12,17-18H,5,8-10,13-16H2,1-3H3
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2.87E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human recombinant M4 receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50401675
PNG
(CHEMBL2205361)
Show SMILES Cc1c(oc2ccccc12)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C24H28N2O2/c1-19-21-13-6-7-14-22(21)28-23(19)24(27)26(20-11-4-2-5-12-20)18-10-17-25-15-8-3-9-16-25/h2,4-7,11-14H,3,8-10,15-18H2,1H3
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6.74E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from dopamine D3 receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50401674
PNG
(CHEMBL2205362)
Show SMILES COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
Show InChI InChI=1S/C26H32N2O4/c1-19-21-17-23(30-2)24(31-3)18-22(21)32-25(19)26(29)28(20-11-6-4-7-12-20)16-10-15-27-13-8-5-9-14-27/h4,6-7,11-12,17-18H,5,8-10,13-16H2,1-3H3
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7.61E+3n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]LY278584 from human recombinant 5-HT3 receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50401673
PNG
(CHEMBL2205360)
Show SMILES COc1ccc2c(C)c(oc2c1)C(=O)N(CCCN1CCCCC1)c1ccccc1
Show InChI InChI=1S/C25H30N2O3/c1-19-22-13-12-21(29-2)18-23(22)30-24(19)25(28)27(20-10-5-3-6-11-20)17-9-16-26-14-7-4-8-15-26/h3,5-6,10-13,18H,4,7-9,14-17H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human recombinant M4 receptor after 1.5 hrs by scintillation counting analysis


Bioorg Med Chem 20: 6856-61 (2012)


Article DOI: 10.1016/j.bmc.2012.09.044
BindingDB Entry DOI: 10.7270/Q2833T6W
More data for this
Ligand-Target Pair