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BDBM31081 7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindole-1,3-dione::7-methylol-2-(4-phenylphenyl)-4,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindole-1,3-quinone::MLS000110473::SMR000106402::cid_2899176

SMILES: [H]C12OC(CO)(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1

InChI Key: InChIKey=LTSINZLXJSUFMN-UHFFFAOYSA-N

Data: 3 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 6 hits for monomerid = 31081   
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))
BDBM31081
PNG
(7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-...)
Show SMILES OCC12OC(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16,23-25H,12H2
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Similars

n/an/a 1.16E+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
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31081
PNG
(7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-...)
Show SMILES OCC12OC(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16,23-25H,12H2
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n/an/a 4.91E+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
Bcl-2-like protein 11


(Homo sapiens)
BDBM31081
PNG
(7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-...)
Show SMILES OCC12OC(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16,23-25H,12H2
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n/an/an/an/a>3.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
RPL19A


(Saccharomyces cerevisiae)
BDBM31081
PNG
(7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-...)
Show SMILES OCC12OC(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16,23-25H,12H2
PDB
MMDB

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n/an/an/an/a 1.02E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM31081
PNG
(7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-...)
Show SMILES OCC12OC(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16,23-25H,12H2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem

Similars

n/an/an/an/a 1.53E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31081
PNG
(7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-...)
Show SMILES OCC12OC(C=C1)c1c(O)n(c(O)c21)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16,23-25H,12H2
NCI pathway
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n/an/a>1.24E+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