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BDBM50412435 CHEMBL484216

SMILES: CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1

InChI Key: InChIKey=NTBBSTMZDUINTQ-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50412435   
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
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50412435
PNG
(CHEMBL484216)
Show SMILES CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50412435
PNG
(CHEMBL484216)
Show SMILES CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
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50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50412435
PNG
(CHEMBL484216)
Show SMILES CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
PDB

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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50412435
PNG
(CHEMBL484216)
Show SMILES CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50412435
PNG
(CHEMBL484216)
Show SMILES CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50412435
PNG
(CHEMBL484216)
Show SMILES CC(COc1cccc2nc(C)ccc12)N1CCC(Cc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
PDB

Reactome pathway
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Article
PubMed
501n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5581-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.110
BindingDB Entry DOI: 10.7270/Q2KH0PKZ
More data for this
Ligand-Target Pair