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Compile Data Set for Download or QSAR

Found 2989 hits with Last Name = 'wong' and Initial = 't'   
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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379543
PNG
(CHEMBL2012752)
Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130172
PNG
(1-(3-Benzo[b]thiophen-2-yl-8-aza-bicyclo[3.2.1]oct...)
Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1[C@H]2CC[C@@H]1C[C@H](C2)c1cc2ccccc2s1 |THB:13:14:20.19.21:16.17|
Show InChI InChI=1S/C26H28N2O2S/c29-21(16-30-24-6-3-5-23-22(24)10-11-27-23)15-28-19-8-9-20(28)13-18(12-19)26-14-17-4-1-2-7-25(17)31-26/h1-7,10-11,14,18-21,27,29H,8-9,12-13,15-16H2/t18-,19-,20+,21-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379542
PNG
(CHEMBL2012753)
Show SMILES CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340754
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045792
PNG
(3-[3,4-Dimethyl-1-(4-methyl-pent-4-enyl)-piperidin...)
Show SMILES C[C@H]1CN(CCCC(C)=C)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C19H29NO/c1-15(2)7-6-11-20-12-10-19(4,16(3)14-20)17-8-5-9-18(21)13-17/h5,8-9,13,16,21H,1,6-7,10-12,14H2,2-4H3/t16-,19+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50135254
PNG
((S)-1-(1H-Indol-4-yloxy)-3-[(1S,3R,5R)-3-(4-methox...)
Show SMILES COc1cccc2sc(cc12)[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@H](O)COc1cccc2[nH]ccc12 |THB:19:18:11.17.12:14.15|
Show InChI InChI=1S/C27H30N2O3S/c1-31-24-5-3-7-26-22(24)14-27(33-26)17-12-18-8-9-19(13-17)29(18)15-20(30)16-32-25-6-2-4-23-21(25)10-11-28-23/h2-7,10-11,14,17-20,28,30H,8-9,12-13,15-16H2,1H3/t17-,18+,19-,20-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes


Bioorg Med Chem Lett 13: 3939-42 (2003)


BindingDB Entry DOI: 10.7270/Q24T6HSX
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379536
PNG
(CHEMBL2012836)
Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130170
PNG
((S)-1-(1H-Indol-4-yloxy)-3-[(1R,3S,5S)-3-(4-methox...)
Show SMILES COc1cccc2sc(cc12)[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@H](O)COc1cccc2[nH]ccc12 |THB:19:18:11.17.12:14.15|
Show InChI InChI=1S/C27H30N2O3S/c1-31-24-5-3-7-26-22(24)14-27(33-26)17-12-18-8-9-19(13-17)29(18)15-20(30)16-32-25-6-2-4-23-21(25)10-11-28-23/h2-7,10-11,14,17-20,28,30H,8-9,12-13,15-16H2,1H3/t17-,18-,19+,20-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045733
PNG
(3-[3,4-Dimethyl-1-(3-thiophen-2-yl-propyl)-piperid...)
Show SMILES C[C@H]1CN(CCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C20H27NOS/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3/t16-,20+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Sodium-dependent serotonin 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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0.200n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379541
PNG
(CHEMBL2012832)
Show SMILES CC(C)C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329265
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50135249
PNG
((S)-1-((2S,4R)-4-(5-fluorobenzo[b]thiophen-2-yl)-2...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]c(C)cc12)c1cc2cc(F)ccc2s1
Show InChI InChI=1S/C26H29FN2O2S/c1-16-10-22-23(28-16)4-3-5-24(22)31-15-21(30)14-29-9-8-18(11-17(29)2)26-13-19-12-20(27)6-7-25(19)32-26/h3-7,10,12-13,17-18,21,28,30H,8-9,11,14-15H2,1-2H3/t17-,18+,21-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes


Bioorg Med Chem Lett 13: 3939-42 (2003)


BindingDB Entry DOI: 10.7270/Q24T6HSX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50135249
PNG
((S)-1-((2S,4R)-4-(5-fluorobenzo[b]thiophen-2-yl)-2...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]c(C)cc12)c1cc2cc(F)ccc2s1
Show InChI InChI=1S/C26H29FN2O2S/c1-16-10-22-23(28-16)4-3-5-24(22)31-15-21(30)14-29-9-8-18(11-17(29)2)26-13-19-12-20(27)6-7-25(19)32-26/h3-7,10,12-13,17-18,21,28,30H,8-9,11,14-15H2,1-2H3/t17-,18+,21-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT reuptake site


Bioorg Med Chem Lett 16: 2347-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.007
BindingDB Entry DOI: 10.7270/Q2W958RV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045742
PNG
(3-[3,4-Dimethyl-1-(3-thiophen-3-yl-propyl)-piperid...)
Show SMILES C[C@H]1CN(CCCc2ccsc2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C20H27NOS/c1-16-14-21(10-4-5-17-8-12-23-15-17)11-9-20(16,2)18-6-3-7-19(22)13-18/h3,6-8,12-13,15-16,22H,4-5,9-11,14H2,1-2H3/t16-,20+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379533
PNG
(CHEMBL2012838)
Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130163
PNG
((S)-1-(1H-Indol-4-yloxy)-3-[(4S,6R)-4-(4-methoxy-b...)
Show SMILES COc1cccc2sc(cc12)[C@@H]1CCN(C[C@H](O)COc2cccc3[nH]ccc23)[C@@H](C)C1
Show InChI InChI=1S/C26H30N2O3S/c1-17-13-18(26-14-21-23(30-2)6-4-8-25(21)32-26)10-12-28(17)15-19(29)16-31-24-7-3-5-22-20(24)9-11-27-22/h3-9,11,14,17-19,27,29H,10,12-13,15-16H2,1-2H3/t17-,18+,19-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50130163
PNG
((S)-1-(1H-Indol-4-yloxy)-3-[(4S,6R)-4-(4-methoxy-b...)
Show SMILES COc1cccc2sc(cc12)[C@@H]1CCN(C[C@H](O)COc2cccc3[nH]ccc23)[C@@H](C)C1
Show InChI InChI=1S/C26H30N2O3S/c1-17-13-18(26-14-21-23(30-2)6-4-8-25(21)32-26)10-12-28(17)15-19(29)16-31-24-7-3-5-22-20(24)9-11-27-22/h3-9,11,14,17-19,27,29H,10,12-13,15-16H2,1-2H3/t17-,18+,19-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT reuptake site


Bioorg Med Chem Lett 16: 2347-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.007
BindingDB Entry DOI: 10.7270/Q2W958RV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045738
PNG
((3R,4R)3-(1-Hexyl-3,4-dimethyl-piperidin-4-yl)-phe...)
Show SMILES CCCCCCN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1
Show InChI InChI=1S/C19H31NO/c1-4-5-6-7-12-20-13-11-19(3,16(2)15-20)17-9-8-10-18(21)14-17/h8-10,14,16,21H,4-7,11-13,15H2,1-3H3/t16-,19+/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045780
PNG
(3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-...)
Show SMILES C[C@H]1CN(CCC(O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21?,22+/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045776
PNG
(CHEMBL982 | JF-1 | NALMEFENE | Nalmetrene | ORF-11...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O |r|
Show InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045779
PNG
(3-[3,4-Dimethyl-1-(4-methyl-pentyl)-piperidin-4-yl...)
Show SMILES CC(C)CCCN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1
Show InChI InChI=1S/C19H31NO/c1-15(2)7-6-11-20-12-10-19(4,16(3)14-20)17-8-5-9-18(21)13-17/h5,8-9,13,15-16,21H,6-7,10-12,14H2,1-4H3/t16-,19+/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50145598
PNG
((R)-1-((3S,4R)-4-Benzo[b]thiophen-5-yl-2-methyl-pi...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@@H](O)COc1cccc2[nH]c(C)cc12)c1ccc2sccc2c1
Show InChI InChI=1S/C26H30N2O2S/c1-17-12-23-24(27-17)4-3-5-25(23)30-16-22(29)15-28-10-8-20(13-18(28)2)19-6-7-26-21(14-19)9-11-31-26/h3-7,9,11-12,14,18,20,22,27,29H,8,10,13,15-16H2,1-2H3/t18-,20+,22+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at 5-HT reuptake site labeled with [3H]-paroxetine


Bioorg Med Chem Lett 14: 2653-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.088
BindingDB Entry DOI: 10.7270/Q2GF0SZH
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379540
PNG
(CHEMBL2012750)
Show SMILES C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379535
PNG
(CHEMBL2010824)
Show SMILES CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22?/m0/s1
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0.310n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130152
PNG
((S)-1-(1H-indol-4-yloxy)-3-((2S,4R)-4-(6-fluoroben...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]ccc12)c1cc2ccc(F)cc2s1
Show InChI InChI=1S/C25H27FN2O2S/c1-16-11-18(24-12-17-5-6-19(26)13-25(17)31-24)8-10-28(16)14-20(29)15-30-23-4-2-3-22-21(23)7-9-27-22/h2-7,9,12-13,16,18,20,27,29H,8,10-11,14-15H2,1H3/t16-,18+,20-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50130152
PNG
((S)-1-(1H-indol-4-yloxy)-3-((2S,4R)-4-(6-fluoroben...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]ccc12)c1cc2ccc(F)cc2s1
Show InChI InChI=1S/C25H27FN2O2S/c1-16-11-18(24-12-17-5-6-19(26)13-25(17)31-24)8-10-28(16)14-20(29)15-30-23-4-2-3-22-21(23)7-9-27-22/h2-7,9,12-13,16,18,20,27,29H,8,10-11,14-15H2,1H3/t16-,18+,20-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT reuptake site


Bioorg Med Chem Lett 16: 2347-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.007
BindingDB Entry DOI: 10.7270/Q2W958RV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045781
PNG
(1-Cyclohexyl-3-[4-(3-hydroxy-phenyl)-3,4-dimethyl-...)
Show SMILES C[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H33NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,24H,3-5,7-8,11-14,16H2,1-2H3/t17-,22+/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50452111
PNG
(CHEMBL2112353)
Show SMILES COc1cccc2ccc(cc12)[C@@H]1CCN(C[C@H](O)COc2cccc3[nH]c(C)cc23)[C@@H](C)C1
Show InChI InChI=1S/C29H34N2O3/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3/t20-,23+,24-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at 5-HT reuptake site labeled with [3H]-paroxetine


Bioorg Med Chem Lett 14: 2653-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.088
BindingDB Entry DOI: 10.7270/Q2GF0SZH
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50135248
PNG
(4-{(S)-2-Hydroxy-3-[(1R,3S,5S)-3-(4-methoxy-benzo[...)
Show SMILES COc1cccc2sc(cc12)[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@H](O)COc1cccc2[nH]c(cc12)C(N)=O |THB:19:18:11.17.12:14.15|
Show InChI InChI=1S/C28H31N3O4S/c1-34-24-5-3-7-26-21(24)13-27(36-26)16-10-17-8-9-18(11-16)31(17)14-19(32)15-35-25-6-2-4-22-20(25)12-23(30-22)28(29)33/h2-7,12-13,16-19,30,32H,8-11,14-15H2,1H3,(H2,29,33)/t16-,17-,18+,19-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes


Bioorg Med Chem Lett 13: 3939-42 (2003)


BindingDB Entry DOI: 10.7270/Q24T6HSX
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045791
PNG
(3-[1-(3-Cyclopentyl-propyl)-3,4-dimethyl-piperidin...)
Show SMILES C[C@H]1CN(CCCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C21H33NO/c1-17-16-22(13-6-9-18-7-3-4-8-18)14-12-21(17,2)19-10-5-11-20(23)15-19/h5,10-11,15,17-18,23H,3-4,6-9,12-14,16H2,1-2H3/t17-,21+/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130173
PNG
((S)-1-[(4S,6R)-4-(5-Fluoro-benzo[b]thiophen-2-yl)-...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]ccc12)c1cc2cc(F)ccc2s1
Show InChI InChI=1S/C25H27FN2O2S/c1-16-11-17(25-13-18-12-19(26)5-6-24(18)31-25)8-10-28(16)14-20(29)15-30-23-4-2-3-22-21(23)7-9-27-22/h2-7,9,12-13,16-17,20,27,29H,8,10-11,14-15H2,1H3/t16-,17+,20-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50135244
PNG
((S)-1-[(2S,4R)-4-(6-Fluoro-benzo[b]thiophen-2-yl)-...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]c(C)cc12)c1cc2ccc(F)cc2s1
Show InChI InChI=1S/C26H29FN2O2S/c1-16-10-22-23(28-16)4-3-5-24(22)31-15-21(30)14-29-9-8-19(11-17(29)2)25-12-18-6-7-20(27)13-26(18)32-25/h3-7,10,12-13,17,19,21,28,30H,8-9,11,14-15H2,1-2H3/t17-,19+,21-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes


Bioorg Med Chem Lett 13: 3939-42 (2003)


BindingDB Entry DOI: 10.7270/Q24T6HSX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50452114
PNG
(CHEMBL2112350)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]c(C)cc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H32N2O2/c1-19-14-26-27(29-19)8-5-9-28(26)32-18-25(31)17-30-13-12-24(15-20(30)2)23-11-10-21-6-3-4-7-22(21)16-23/h3-11,14,16,20,24-25,29,31H,12-13,15,17-18H2,1-2H3/t20-,24+,25-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at 5-HT reuptake site labeled with [3H]-paroxetine


Bioorg Med Chem Lett 14: 2653-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.088
BindingDB Entry DOI: 10.7270/Q2GF0SZH
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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0.410n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045786
PNG
(3-[1-(3-Cyclopentyl-3-hydroxy-propyl)-3,4-dimethyl...)
Show SMILES C[C@H]1CN(CCC(O)C2CCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C21H33NO2/c1-16-15-22(12-10-20(24)17-6-3-4-7-17)13-11-21(16,2)18-8-5-9-19(23)14-18/h5,8-9,14,16-17,20,23-24H,3-4,6-7,10-13,15H2,1-2H3/t16-,20?,21+/m0/s1
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0.410n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
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)
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0.417n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 33: 3176-81 (1991)


BindingDB Entry DOI: 10.7270/Q2TM7BQG
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
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)
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0.420n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-hydroxytryptamine 1B receptor in rat cortical membranes using [3H]5-HT as a radioligand


J Med Chem 33: 3176-81 (1991)


BindingDB Entry DOI: 10.7270/Q2TM7BQG
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130168
PNG
((S)-1-(1H-Indol-4-yloxy)-3-[(4S,6R)-2-methyl-4-(4-...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]ccc12)c1cc2c(C)cccc2s1
Show InChI InChI=1S/C26H30N2O2S/c1-17-5-3-8-25-22(17)14-26(31-25)19-10-12-28(18(2)13-19)15-20(29)16-30-24-7-4-6-23-21(24)9-11-27-23/h3-9,11,14,18-20,27,29H,10,12-13,15-16H2,1-2H3/t18-,19+,20-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50130168
PNG
((S)-1-(1H-Indol-4-yloxy)-3-[(4S,6R)-2-methyl-4-(4-...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]ccc12)c1cc2c(C)cccc2s1
Show InChI InChI=1S/C26H30N2O2S/c1-17-5-3-8-25-22(17)14-26(31-25)19-10-12-28(18(2)13-19)15-20(29)16-30-24-7-4-6-23-21(24)9-11-27-23/h3-9,11,14,18-20,27,29H,10,12-13,15-16H2,1-2H3/t18-,19+,20-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT reuptake site


Bioorg Med Chem Lett 16: 2347-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.007
BindingDB Entry DOI: 10.7270/Q2W958RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50135253
PNG
((S)-1-[(1S,3R,5R)-3-(4-Methoxy-benzo[b]thiophen-2-...)
Show SMILES COc1cccc2sc(cc12)[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@H](O)COc1cccc2[nH]c(C)cc12 |THB:19:18:11.17.12:14.15|
Show InChI InChI=1S/C28H32N2O3S/c1-17-11-22-24(29-17)5-3-7-26(22)33-16-21(31)15-30-19-9-10-20(30)13-18(12-19)28-14-23-25(32-2)6-4-8-27(23)34-28/h3-8,11,14,18-21,29,31H,9-10,12-13,15-16H2,1-2H3/t18-,19+,20-,21-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes


Bioorg Med Chem Lett 13: 3939-42 (2003)


BindingDB Entry DOI: 10.7270/Q24T6HSX
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045784
PNG
((3R,4R)3-[3,4-Dimethyl-1-(5-methyl-hexyl)-piperidi...)
Show SMILES CC(C)CCCCN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1
Show InChI InChI=1S/C20H33NO/c1-16(2)8-5-6-12-21-13-11-20(4,17(3)15-21)18-9-7-10-19(22)14-18/h7,9-10,14,16-17,22H,5-6,8,11-13,15H2,1-4H3/t17-,20+/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045785
PNG
(3-[1-(3-Cyclohexyl-propyl)-3,4-dimethyl-piperidin-...)
Show SMILES C[C@H]1CN(CCCC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO/c1-18-17-23(14-7-10-19-8-4-3-5-9-19)15-13-22(18,2)20-11-6-12-21(24)16-20/h6,11-12,16,18-19,24H,3-5,7-10,13-15,17H2,1-2H3/t18-,22+/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379544
PNG
(CHEMBL2012751)
Show SMILES C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045735
PNG
(3-[1-(3-Hydroxy-3-thiophen-2-yl-propyl)-3,4-dimeth...)
Show SMILES C[C@H]1CN(CCC(O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C20H27NO2S/c1-15-14-21(10-8-18(23)19-7-4-12-24-19)11-9-20(15,2)16-5-3-6-17(22)13-16/h3-7,12-13,15,18,22-23H,8-11,14H2,1-2H3/t15-,18?,20+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates


J Med Chem 36: 2842-50 (1993)


BindingDB Entry DOI: 10.7270/Q2R78D9W
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(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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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 25: 871-80 (2001)


Article DOI: 10.1016/S0893-133X(01)00298-6
BindingDB Entry DOI: 10.7270/Q25M648W
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50130157
PNG
((S)-1-((4S,6R)-4-Benzo[b]thiophen-2-yl-2-methyl-pi...)
Show SMILES C[C@H]1C[C@@H](CCN1C[C@H](O)COc1cccc2[nH]ccc12)c1cc2ccccc2s1
Show InChI InChI=1S/C25H28N2O2S/c1-17-13-19(25-14-18-5-2-3-8-24(18)30-25)10-12-27(17)15-20(28)16-29-23-7-4-6-22-21(23)9-11-26-22/h2-9,11,14,17,19-20,26,28H,10,12-13,15-16H2,1H3/t17-,19+,20-/m0/s1
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0.510n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro affinity of the compound at the 5-HT reuptake site using [3H]-paroxetine as radioligand in rat frontal cortex membranes


Bioorg Med Chem Lett 13: 2393-7 (2003)


BindingDB Entry DOI: 10.7270/Q2Z31Z1R
More data for this
Ligand-Target Pair
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