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BDBM31055 1-cyclohexyl-3-(2,2,5-trimethylhex-4-enyl)urea::MLS000078052::SMR000041690::cid_661085

SMILES: [#6]\[#6](-[#6])=[#6]\[#6]C([#6])([#6])[#6]-[#7]-[#6](=O)-[#7]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1

InChI Key: InChIKey=HBEDAKQHTXRWMU-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 31055   
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 1A (5-HT1A)


(Homo sapiens (human))
BDBM31055
PNG
(1-cyclohexyl-3-(2,2,5-trimethylhex-4-enyl)urea | M...)
Show SMILES CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
Show InChI InChI=1S/C16H30N2O/c1-13(2)10-11-16(3,4)12-17-15(19)18-14-8-6-5-7-9-14/h10,14H,5-9,11-12H2,1-4H3,(H2,17,18,19)
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 4.00E+4n/an/an/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/Q2S46Q8P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31055
PNG
(1-cyclohexyl-3-(2,2,5-trimethylhex-4-enyl)urea | M...)
Show SMILES CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
Show InChI InChI=1S/C16H30N2O/c1-13(2)10-11-16(3,4)12-17-15(19)18-14-8-6-5-7-9-14/h10,14H,5-9,11-12H2,1-4H3,(H2,17,18,19)
NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_IC50_CS_5H1E_Antagonists Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2D50KC1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM31055
PNG
(1-cyclohexyl-3-(2,2,5-trimethylhex-4-enyl)urea | M...)
Show SMILES CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
Show InChI InChI=1S/C16H30N2O/c1-13(2)10-11-16(3,4)12-17-15(19)18-14-8-6-5-7-9-14/h10,14H,5-9,11-12H2,1-4H3,(H2,17,18,19)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 19.6n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31055
PNG
(1-cyclohexyl-3-(2,2,5-trimethylhex-4-enyl)urea | M...)
Show SMILES CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
Show InChI InChI=1S/C16H30N2O/c1-13(2)10-11-16(3,4)12-17-15(19)18-14-8-6-5-7-9-14/h10,14H,5-9,11-12H2,1-4H3,(H2,17,18,19)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.00E+4n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
To measure 5-HT1E activity, a Chinese Hamster Ovary (CHO) cell line was developed at the Scripps Molecular Research Institute Screening center. This ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2KH0KNM
More data for this
Ligand-Target Pair