new BindingDB logo
myBDB logout

BDBM102773 CHEMBL1287882::US8541572, 2203

SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3CCNCC3)C(=O)c2c1

InChI Key: InChIKey=PYTXPVHJIDYQEO-RUZDIDTESA-N

Data: 2 KI  1 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 = 102773   
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))
BDBM102773
PNG
(CHEMBL1287882 | US8541572, 2203)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3CCNCC3)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.610n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102773
PNG
(CHEMBL1287882 | US8541572, 2203)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3CCNCC3)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
0.610n/a 205n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair