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BDBM30703 2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline;hydrochloride::2-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride::2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride::CHEMBL312448::MLS000069695::SMR000058526::XYLOMETAZOLINE HYDROCHLORIDE::Xylometazoline::cid_5282386

SMILES: Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C

InChI Key: InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N

Data: 12 KI  4 IC50  5 EC50

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 21 hits for monomerid = 30703   
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 1D


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]-5-HT trifluoroacetate as radioligand


J Med Chem 41: 2243-51 (1998)


Article DOI: 10.1021/jm970513p
BindingDB Entry DOI: 10.7270/Q28K7872
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 14: 4697-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.085
BindingDB Entry DOI: 10.7270/Q2FJ2G7V
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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4.80n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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13n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 14: 4697-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.085
BindingDB Entry DOI: 10.7270/Q2FJ2G7V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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14n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]-5-HT trifluoroacetate as radioligand


J Med Chem 41: 2243-51 (1998)


Article DOI: 10.1021/jm970513p
BindingDB Entry DOI: 10.7270/Q28K7872
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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15.1n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Biochem Pharmacol 55: 1035-43 (1998)


Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01
More data for this
Ligand-Target Pair
ADRA2A


(MOUSE)
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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24.0n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Biochem Pharmacol 55: 1035-43 (1998)


Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01
More data for this
Ligand-Target Pair
ADRA2A


(MOUSE)
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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25.7n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Biochem Pharmacol 55: 1035-43 (1998)


Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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39n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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91n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human Alpha-1 adrenergic receptor


Bioorg Med Chem Lett 14: 4697-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.085
BindingDB Entry DOI: 10.7270/Q2FJ2G7V
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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129n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Biochem Pharmacol 55: 1035-43 (1998)


Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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1.05E+3n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Biochem Pharmacol 55: 1035-43 (1998)


Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/a 580n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha-1 adrenergic receptor is the ability to inhibit the specific [3H]prazosin binding (0.2 nM) to rat isolated brain membr...


J Med Chem 27: 495-503 (1984)


Article DOI: 10.1021/jm00370a011
BindingDB Entry DOI: 10.7270/Q24B31WH
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-2 adrenergic receptor is the ability to inhibit the specific [3H]clonidine binding (0.4 nM) to rat isolated brain memb...


J Med Chem 27: 495-503 (1984)


Article DOI: 10.1021/jm00370a011
BindingDB Entry DOI: 10.7270/Q24B31WH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/an/an/a 369n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabbit saphenous vein (RSV)


J Med Chem 41: 2243-51 (1998)


Article DOI: 10.1021/jm970513p
BindingDB Entry DOI: 10.7270/Q28K7872
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/a>1.19E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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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))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/an/an/a 9.90E+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
Bile salt export pump


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/a>7.96E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/an/an/a 129n/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/Q2WW7G03
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM30703
PNG
(2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline...)
Show SMILES Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
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n/an/an/an/a 87n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The CHO cell line was cultured in T-175 sq cm Corning flasks (part 431080) at 37 deg C and 95% RH. The HTS assay began by dispensing 10 microliters o...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2Q52MZM
More data for this
Ligand-Target Pair