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BDBM31083 MLS000107813::SMR000103777::[4-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindol-2-yl)phenyl] acetate::[4-[4,7-dimethyl-1,3-bis(oxidanylidene)-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindol-2-yl]phenyl] ethanoate::acetic acid [4-(1,3-diketo-4,7-dimethyl-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindol-2-yl)phenyl] ester::acetic acid [4-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindol-2-yl)phenyl] ester::cid_2860584

SMILES: CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1

InChI Key: InChIKey=ICTGIQLILVIHKD-UHFFFAOYSA-N

Data: 7 IC50  3 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 10 hits for monomerid = 31083   
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


(Homo sapiens (human))
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 7.33E+3n/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
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 2.62E+3n/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
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/an/an/a 1.34E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2ZC817P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/an/an/a 3.23E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q25X2795
More data for this
Ligand-Target Pair
neuronal munc18-1 binding protein


(Rattus norvegicus)
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 6.39E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2668BMS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 7.56E+3n/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
neuronal munc18-1 binding protein


(Rattus norvegicus)
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 1.93E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20P0XFH
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 5.05E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PZ578V
More data for this
Ligand-Target Pair
neuronal munc18-1 binding protein


(Rattus norvegicus)
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
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n/an/a 7.82E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21V5CDC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM31083
PNG
(MLS000107813 | SMR000103777 | [4-(4,7-dimethyl-1,3...)
Show SMILES CC(=O)Oc1ccc(cc1)-n1c(O)c2c(c1O)C1(C)OC2(C)C=C1
Show InChI InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-11(5-7-12)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)24-18/h4-9,21-22H,1-3H3
PDB

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n/an/an/an/a 1.18E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2251GJ9
More data for this
Ligand-Target Pair