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12 similar compounds to monomer 50332579

Compile data set for download or QSAR
Wt: 178.2
BDBM30853
Purchase
Wt: 234.3
BDBM50094672
Wt: 216.3
BDBM50094676
Purchase
Wt: 206.2
BDBM50171264
Wt: 206.2
BDBM50332578
Purchase
Wt: 232.2
BDBM50332580
Wt: 261.3
BDBM50332581
Wt: 192.2
BDBM50332574
Wt: 206.2
BDBM50332575
Wt: 220.2
BDBM50332576
Wt: 234.3
BDBM50332577
Wt: 222.2
BDBM50432577

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 52 hits for monomerid = 30853,50094672,50094676,50171264,50332578,50332580,50332581,50332574,50332575,50332576,50332577,50432577   
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
Serotonin receptor 2a and 2b (5HT2A and 5HT2B)


(RAT)
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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5.65n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 720-7 (1996)


BindingDB Entry DOI: 10.7270/Q29W0D1S
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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8.39n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]-LSD as radioligand with the compound (10 uM) dissolved in DMSO


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432577
PNG
(CHEMBL2347166)
Show SMILES OCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2O/c13-10-1-2-12-11(7-10)9(8-15-12)3-4-14-5-6-16/h1-2,7-8,14-16H,3-6H2
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10n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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11n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 720-7 (1996)


BindingDB Entry DOI: 10.7270/Q29W0D1S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50094676
PNG
(CHEMBL142936 | Diethyl-[2-(1H-indol-3-yl)-ethyl]-a...)
Show SMILES CCN(CC)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
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47n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the binding constant at [3H]-8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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82n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]-mesulergine as radioligand with the compound (10 uM) diss...


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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84n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]-mesulergine as radioligand with the compound (10 uM) diss...


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50094676
PNG
(CHEMBL142936 | Diethyl-[2-(1H-indol-3-yl)-ethyl]-a...)
Show SMILES CCN(CC)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
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104n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50094676
PNG
(CHEMBL142936 | Diethyl-[2-(1H-indol-3-yl)-ethyl]-a...)
Show SMILES CCN(CC)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
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133n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50094672
PNG
(CHEMBL444612 | Diethyl-[2-(6-fluoro-1H-indol-3-yl)...)
Show SMILES CCN(CC)CCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-9-12(15)5-6-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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145n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50094672
PNG
(CHEMBL444612 | Diethyl-[2-(6-fluoro-1H-indol-3-yl)...)
Show SMILES CCN(CC)CCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-9-12(15)5-6-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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210n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2C receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50094672
PNG
(CHEMBL444612 | Diethyl-[2-(6-fluoro-1H-indol-3-yl)...)
Show SMILES CCN(CC)CCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-9-12(15)5-6-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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256n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the binding constant at [3H]-8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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335n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]-ketanserin as radioligand with the compound (10 uM) dissolved in DMSO


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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359n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]-mesulergine as radioligand with the compound (10 uM) dissolved in DMSO


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50094676
PNG
(CHEMBL142936 | Diethyl-[2-(1H-indol-3-yl)-ethyl]-a...)
Show SMILES CCN(CC)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
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575n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5832-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.068
BindingDB Entry DOI: 10.7270/Q2BG2NNP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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1.01E+3n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]-ketanserin as radioligand with the compound (10 uM) dissolved in DMSO


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332574
PNG
(2-(5-fluoro-1H-indol-3-yl)-N-methylethanamine | CH...)
Show SMILES CNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-13-5-4-8-7-14-11-3-2-9(12)6-10(8)11/h2-3,6-7,13-14H,4-5H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332575
PNG
(CHEMBL1630726 | N-ethyl-2-(5-fluoro-1H-indol-3-yl)...)
Show SMILES CCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-14-6-5-9-8-15-12-4-3-10(13)7-11(9)12/h3-4,7-8,14-15H,2,5-6H2,1H3
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n/an/a 300n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332576
PNG
(CHEMBL1630727 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15-16H,2,5-7H2,1H3
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n/an/a 800n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332577
PNG
(CHEMBL1630728 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H19FN2/c1-2-3-7-16-8-6-11-10-17-14-5-4-12(15)9-13(11)14/h4-5,9-10,16-17H,2-3,6-8H2,1H3
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n/an/a 1.03E+3n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332578
PNG
(2-(5-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine ...)
Show SMILES CN(C)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332580
PNG
(5-fluoro-3-(2-(pyrrolidin-1-yl)ethyl)-1H-indole | ...)
Show SMILES Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C14H17FN2/c15-12-3-4-14-13(9-12)11(10-16-14)5-8-17-6-1-2-7-17/h3-4,9-10,16H,1-2,5-8H2
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n/an/a 40n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332581
PNG
(5-fluoro-3-(2-(4-methylpiperazin-1-yl)ethyl)-1H-in...)
Show SMILES CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C15H20FN3/c1-18-6-8-19(9-7-18)5-4-12-11-17-15-3-2-13(16)10-14(12)15/h2-3,10-11,17H,4-9H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/a 940n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332574
PNG
(2-(5-fluoro-1H-indol-3-yl)-N-methylethanamine | CH...)
Show SMILES CNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-13-5-4-8-7-14-11-3-2-9(12)6-10(8)11/h2-3,6-7,13-14H,4-5H2,1H3
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n/an/a 650n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332575
PNG
(CHEMBL1630726 | N-ethyl-2-(5-fluoro-1H-indol-3-yl)...)
Show SMILES CCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-14-6-5-9-8-15-12-4-3-10(13)7-11(9)12/h3-4,7-8,14-15H,2,5-6H2,1H3
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n/an/a 850n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332576
PNG
(CHEMBL1630727 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15-16H,2,5-7H2,1H3
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n/an/a 460n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332577
PNG
(CHEMBL1630728 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H19FN2/c1-2-3-7-16-8-6-11-10-17-14-5-4-12(15)9-13(11)14/h4-5,9-10,16-17H,2-3,6-8H2,1H3
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n/an/a 250n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332578
PNG
(2-(5-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine ...)
Show SMILES CN(C)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
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n/an/a 580n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332580
PNG
(5-fluoro-3-(2-(pyrrolidin-1-yl)ethyl)-1H-indole | ...)
Show SMILES Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C14H17FN2/c15-12-3-4-14-13(9-12)11(10-16-14)5-8-17-6-1-2-7-17/h3-4,9-10,16H,1-2,5-8H2
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n/an/a 1.03E+3n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332581
PNG
(5-fluoro-3-(2-(4-methylpiperazin-1-yl)ethyl)-1H-in...)
Show SMILES CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C15H20FN3/c1-18-6-8-19(9-7-18)5-4-12-11-17-15-3-2-13(16)10-14(12)15/h2-3,10-11,17H,4-9H2,1H3
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n/an/a 650n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 8 (TRPM8)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/a 1.23E+4n/an/an/an/an/an/a



Renovis, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 m...


Bioorg Med Chem Lett 20: 7076-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.099
BindingDB Entry DOI: 10.7270/Q2DN459H
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 8 (TRPM8)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/a 1.31E+4n/an/an/an/an/an/a



Renovis, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of icilin-induced 45calcium influx treated 5 mi...


Bioorg Med Chem Lett 20: 7076-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.099
BindingDB Entry DOI: 10.7270/Q2DN459H
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/a 790n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant human myeloperoxidase


J Med Chem 55: 7208-18 (2012)


Article DOI: 10.1021/jm3007245
BindingDB Entry DOI: 10.7270/Q2PR7X41
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432577
PNG
(CHEMBL2347166)
Show SMILES OCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2O/c13-10-1-2-12-11(7-10)9(8-15-12)3-4-14-5-6-16/h1-2,7-8,14-16H,3-6H2
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n/an/a 31n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/a 200n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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n/an/an/an/a 1.18E+3n/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Effective concentration required for accumulation of [3H]-inositol phosphate in cells transiently expressing human 5-hydroxytryptamine 2B receptor de...


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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n/an/an/an/a 949n/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Effective concentration required for accumulation of [3H]-inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2A receptor determi...


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50171264
PNG
(CHEMBL197646 | [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-...)
Show SMILES CN(C)CCc1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
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n/an/an/an/a 99n/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Effective concentration required for accumulation of [3H]-inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2C receptor determi...


Bioorg Med Chem Lett 15: 4555-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.104
BindingDB Entry DOI: 10.7270/Q2PZ58B5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 2.60n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 82n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 464n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 10n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50094672
PNG
(CHEMBL444612 | Diethyl-[2-(6-fluoro-1H-indol-3-yl)...)
Show SMILES CCN(CC)CCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-9-12(15)5-6-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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n/an/an/an/a 3.70E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
EC50 for inhibition of 50 microM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50094672
PNG
(CHEMBL444612 | Diethyl-[2-(6-fluoro-1H-indol-3-yl)...)
Show SMILES CCN(CC)CCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-9-12(15)5-6-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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n/an/an/an/a 3.39E+4n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50094676
PNG
(CHEMBL142936 | Diethyl-[2-(1H-indol-3-yl)-ethyl]-a...)
Show SMILES CCN(CC)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
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n/an/an/an/a 5.37E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50094676
PNG
(CHEMBL142936 | Diethyl-[2-(1H-indol-3-yl)-ethyl]-a...)
Show SMILES CCN(CC)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
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n/an/an/an/a 680n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
EC50 for inhibition of 50 microM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor


J Med Chem 43: 4701-10 (2001)


Article DOI: 10.1021/jm000339w
BindingDB Entry DOI: 10.7270/Q2HT2NM7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a>4.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_EC50_CS_5HT1e_Agonist Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PN941W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM30853
PNG
(2-(5-fluoranyl-1H-indol-3-yl)ethanamine;hydrochlor...)
Show SMILES NCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 1.86E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q21N7ZG0
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432577
PNG
(CHEMBL2347166)
Show SMILES OCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2O/c13-10-1-2-12-11(7-10)9(8-15-12)3-4-14-5-6-16/h1-2,7-8,14-16H,3-6H2
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n/an/a 10n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
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