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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 405.2
BDBM37192
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM37192
PNG
(5-cyclopropyl-N-[1-(3,4-dichlorobenzyl)-3,5-dimeth...)
Show SMILES Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C19H18Cl2N4O2/c1-10-18(22-19(26)16-8-17(27-24-16)13-4-5-13)11(2)25(23-10)9-12-3-6-14(20)15(21)7-12/h3,6-8,13H,4-5,9H2,1-2H3,(H,22,26)
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PC sid
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PCBioAssay
n/an/an/an/a 1.07E+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
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))
BDBM37192
PNG
(5-cyclopropyl-N-[1-(3,4-dichlorobenzyl)-3,5-dimeth...)
Show SMILES Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C19H18Cl2N4O2/c1-10-18(22-19(26)16-8-17(27-24-16)13-4-5-13)11(2)25(23-10)9-12-3-6-14(20)15(21)7-12/h3,6-8,13H,4-5,9H2,1-2H3,(H,22,26)
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n/an/an/an/a 1.94E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: Xinmin Xie Assay Provider Affiliation: Bioscience Division, SRI International, Menlo Park, CA Grant Title: HTS Assay for Cav3 T-Type ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2B856KG
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM37192
PNG
(5-cyclopropyl-N-[1-(3,4-dichlorobenzyl)-3,5-dimeth...)
Show SMILES Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C19H18Cl2N4O2/c1-10-18(22-19(26)16-8-17(27-24-16)13-4-5-13)11(2)25(23-10)9-12-3-6-14(20)15(21)7-12/h3,6-8,13H,4-5,9H2,1-2H3,(H,22,26)
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n/an/an/an/a 1.06E+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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM37192
PNG
(5-cyclopropyl-N-[1-(3,4-dichlorobenzyl)-3,5-dimeth...)
Show SMILES Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C19H18Cl2N4O2/c1-10-18(22-19(26)16-8-17(27-24-16)13-4-5-13)11(2)25(23-10)9-12-3-6-14(20)15(21)7-12/h3,6-8,13H,4-5,9H2,1-2H3,(H,22,26)
PDB

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n/an/an/an/a 4.12E+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/Q25X2795
More data for this
Ligand-Target Pair