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BDBM50356074 CHEMBL1911819

SMILES: CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F

InChI Key: InChIKey=UHJLPAVCVVEQGP-HSZRJFAPSA-N

Data: 3 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 3 hits for monomerid = 50356074   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C28H27ClF4N4O4/c1-36-11-13-37(14-12-36)27(39)23(17-40-16-18-4-7-20(30)8-5-18)35-25(38)21-3-2-10-34-26(21)41-24-9-6-19(15-22(24)29)28(31,32)33/h2-10,15,23H,11-14,16-17H2,1H3,(H,35,38)/t23-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C28H27ClF4N4O4/c1-36-11-13-37(14-12-36)27(39)23(17-40-16-18-4-7-20(30)8-5-18)35-25(38)21-3-2-10-34-26(21)41-24-9-6-19(15-22(24)29)28(31,32)33/h2-10,15,23H,11-14,16-17H2,1H3,(H,35,38)/t23-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C28H27ClF4N4O4/c1-36-11-13-37(14-12-36)27(39)23(17-40-16-18-4-7-20(30)8-5-18)35-25(38)21-3-2-10-34-26(21)41-24-9-6-19(15-22(24)29)28(31,32)33/h2-10,15,23H,11-14,16-17H2,1H3,(H,35,38)/t23-/m1/s1
NCI pathway
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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair