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BDBM50109061 3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine::CHEMBL104229

SMILES: C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12

InChI Key: InChIKey=RTLZRRBLSUHEBN-UHFFFAOYSA-N

Data: 7 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50109061   
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
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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0.900n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 12: 307-10 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against alpha adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1.5n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1.5n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity of the compound for RB Serotonin transporter was determined in vitro by incubating compound


Bioorg Med Chem Lett 12: 307-10 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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11n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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11n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Antagonism at the 5-hydroxytryptamine 1A receptor in vitro


Bioorg Med Chem Lett 12: 307-10 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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175n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]-5-HT with human carcinoma (Jar cells), previously treated w...


Bioorg Med Chem Lett 12: 307-10 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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n/an/a 12n/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro


Bioorg Med Chem Lett 12: 307-10 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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n/an/a 39n/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]-GTP-gammaS,


Bioorg Med Chem Lett 12: 307-10 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair