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BDBM50330748 1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dibenzo[a,d]-cyclohepten]-3-yl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic Acid::CHEMBL1277935

SMILES: OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21

InChI Key: InChIKey=SKOALCKWENTDHG-TUXUZCGSSA-N

Data: 3 KI  6 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 = 50330748   
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
Histamine H1 receptor


(RAT)
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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8.71n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorometry


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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n/an/a>3.98E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by scintillation proximity assay


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorometry


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 transfected in bactosome expression system by spectrofluorometry


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorometry


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50330748
PNG
(1-((1S)-5',11'-Dihydrospiro[cyclopentane-1,10'-dib...)
Show SMILES OC(=O)C1=CCCN(C1)C1CC[C@@]2(C1)Cc1ccccc1Cc1ccccc21 |r,t:3|
Show InChI InChI=1S/C25H27NO2/c27-24(28)21-9-5-13-26(17-21)22-11-12-25(16-22)15-20-8-2-1-6-18(20)14-19-7-3-4-10-23(19)25/h1-4,6-10,22H,5,11-17H2,(H,27,28)/t22?,25-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorometry


J Med Chem 53: 7778-95 (2010)


Article DOI: 10.1021/jm100856p
BindingDB Entry DOI: 10.7270/Q2FQ9WWQ
More data for this
Ligand-Target Pair