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BDBM50392472 CHEMBL408217

SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=XUSDVLHKNBOGJY-FYYLOGMGSA-N

Data: 5 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 5 hits for monomerid = 50392472   
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
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.77E+4n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of ACDase in human MCF7 cell lysate using [9,10-3H] De-C16-Cer substrate after 1 hr by scintillation counting analysis


Bioorg Med Chem 22: 6933-44 (2014)

More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of acid ceramidase (unknown origin)


J Med Chem 56: 3518-30 (2013)

More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Humboldt Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of aCDase


Bioorg Med Chem 20: 6162-70 (2012)

More data for this
Ligand-Target Pair
Neutral ceramidase


(Homo sapiens)
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Humboldt Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of recombinant human nCDase expressed in Sf9 cells using fluorescently-labeled acyl-NBD-C12-ceramide as substrate after 2 hrs by fluoresce...


Bioorg Med Chem 20: 6162-70 (2012)

More data for this
Ligand-Target Pair
Neutral ceramidase


(Homo sapiens)
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Humboldt Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of human recombinant neutral ceramidase using Acyl-NBD-C12-cer as substrate after 2 hrs by fluorescence assay


Bioorg Med Chem 21: 874-82 (2013)

More data for this
Ligand-Target Pair