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BDBM50086432 CHEMBL3426033

SMILES: COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1

InChI Key: InChIKey=QGWDWRRZTVUVKB-QAQDUYKDNA-N

Data: 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 2 hits for monomerid = 50086432   
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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086432
PNG
(CHEMBL3426033)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-14-9-15(20-12-23-13-29-20)10-18-19(11-21(26)25-22(14)18)24-16-3-5-17(6-4-16)28-8-7-27-2/h9-13,16-17H,3-8H2,1-2H3,(H2,24,25,26)/t16-,17-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086432
PNG
(CHEMBL3426033)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-14-9-15(20-12-23-13-29-20)10-18-19(11-21(26)25-22(14)18)24-16-3-5-17(6-4-16)28-8-7-27-2/h9-13,16-17H,3-8H2,1-2H3,(H2,24,25,26)/t16-,17-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.620n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
More data for this
Ligand-Target Pair