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BDBM50393641 CHEMBL2158686

SMILES: CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1

InChI Key: InChIKey=YEYZALQTJCVXIJ-HXUWFJFHSA-N

Data: 4 KI  2 IC50

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 = 50393641   
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 kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
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Article
PubMed
1.65E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of SphK2 using sphingosine as substrate and [32gammaP]ATP after 15 to 20 mins by Cerenkov counting analysis


Bioorg Med Chem Lett 22: 6817-20 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.050
BindingDB Entry DOI: 10.7270/Q22Z16MT
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
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1.65E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (unknown origin)


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
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1.65E+4n/an/an/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)


Medchemcomm 4: (2013)


BindingDB Entry DOI: 10.7270/Q2736TWP
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
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PubMed
2.70E+4n/an/an/an/an/an/an/an/a



Penn State Hershey Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (unknown origin)


J Med Chem 57: 5509-24 (2014)


Article DOI: 10.1021/jm4011687
BindingDB Entry DOI: 10.7270/Q2474CF5
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
PDB

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n/an/a>5.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human SphK1 using sphingosine as substrate after 15 to 20 mins in presence of [gamma-32P]ATP by Cerenkov counting method


Bioorg Med Chem 25: 3046-3052 (2017)


BindingDB Entry DOI: 10.7270/Q2XD144Z
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
Reactome pathway

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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human SphK2 using sphingosine as substrate after 15 to 20 mins in presence of [gamma-32P]ATP by Cerenkov counting method


Bioorg Med Chem 25: 3046-3052 (2017)


BindingDB Entry DOI: 10.7270/Q2XD144Z
More data for this
Ligand-Target Pair