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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 464.3
BDBM41606

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 2


(Homo sapiens (Human))
BDBM41606
PNG
(MLS000324745 | N-[1,1,1,3,3,3-hexafluoro-2-[(6-nit...)
Show SMILES [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1
Show InChI InChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
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n/an/a 101n/an/an/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 (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM41606
PNG
(MLS000324745 | N-[1,1,1,3,3,3-hexafluoro-2-[(6-nit...)
Show SMILES [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1
Show InChI InChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
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n/an/a 682n/an/an/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/Q2B56H4Q
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM41606
PNG
(MLS000324745 | N-[1,1,1,3,3,3-hexafluoro-2-[(6-nit...)
Show SMILES [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1
Show InChI InChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
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n/an/an/an/a 3.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2SQ8XVD
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM41606
PNG
(MLS000324745 | N-[1,1,1,3,3,3-hexafluoro-2-[(6-nit...)
Show SMILES [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1
Show InChI InChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
PDB

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n/an/an/an/a 3.19E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2251GM6
More data for this
Ligand-Target Pair