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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ceramide glucosyltransferase' and Ligand = 'BDBM50394806'   
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
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394806
PNG
(CHEMBL2163826)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C26H28BrCl2N3O2/c27-16-3-1-15(2-4-16)11-23(24(33)32-19-6-7-20(32)14-18(30)13-19)31-25(34)26(9-10-26)21-8-5-17(28)12-22(21)29/h1-5,8,12,18-20,23H,6-7,9-11,13-14,30H2,(H,31,34)/t18?,19-,20+,23-/m0/s1
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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394806
PNG
(CHEMBL2163826)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C26H28BrCl2N3O2/c27-16-3-1-15(2-4-16)11-23(24(33)32-19-6-7-20(32)14-18(30)13-19)31-25(34)26(9-10-26)21-8-5-17(28)12-22(21)29/h1-5,8,12,18-20,23H,6-7,9-11,13-14,30H2,(H,31,34)/t18?,19-,20+,23-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair