new BindingDB logo
myBDB logout

BDBM50343968 (2R,3R)-N-((4-benzylthiophen-2-yl)methyl)-4-(2-(3-chlorophenyl)pyrrolidin-1-yl)-2,3-dihydroxy-4-oxobutanamide::CHEMBL1779631

SMILES: O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCc1cc(Cc2ccccc2)cs1

InChI Key: InChIKey=DKSGYTMSPMXKJU-HEYJASKDSA-N

Data: 1 KI

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 1 hit for monomerid = 50343968   
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
ADAM17


(Homo sapiens (Human))
BDBM50343968
PNG
((2R,3R)-N-((4-benzylthiophen-2-yl)methyl)-4-(2-(3-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCc1cc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C26H27ClN2O4S/c27-20-9-4-8-19(14-20)22-10-5-11-29(22)26(33)24(31)23(30)25(32)28-15-21-13-18(16-34-21)12-17-6-2-1-3-7-17/h1-4,6-9,13-14,16,22-24,30-31H,5,10-12,15H2,(H,28,32)/t22?,23-,24-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
45n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair