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BDBM37013 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]ethanone::2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone::2-(1,3-benzoxazol-2-ylthio)-1-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]ethanone::2-(1,3-benzoxazol-2-ylthio)-1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]ethanone::MLS000060498::SMR000068765::cid_2620910

SMILES: COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C

InChI Key: InChIKey=FCBWPQHYLVRAAJ-UHFFFAOYSA-N

Data: 1 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 4 hits for monomerid = 37013   
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM37013
PNG
(2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyeth...)
Show SMILES COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
Show InChI InChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3
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Article
PCBioAssay
n/an/an/an/a>9.50E+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)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q2ZC817P
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM37013
PNG
(2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyeth...)
Show SMILES COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
Show InChI InChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM37013
PNG
(2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyeth...)
Show SMILES COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
Show InChI InChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3
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PCBioAssay
n/an/an/an/a>9.50E+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)


Article DOI: 10.1021/cb300426u
BindingDB Entry DOI: 10.7270/Q2251GJ9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM37013
PNG
(2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyeth...)
Show SMILES COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
Show InChI InChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3
PDB

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KEGG

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PC cid
PC sid
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Article
PCBioAssay
n/an/an/an/a>9.51E+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)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q25X2795
More data for this
Ligand-Target Pair