BindingDB logo
myBDB logout

BDBM50379915 CHEMBL2012070

SMILES: CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1

InChI Key: InChIKey=HORHMTMHXZJNQJ-RNZRUAGMNA-N

Data: 1 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 = 50379915   
Target
(Institution)
LigandTarget
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
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50379915
PNG
(CHEMBL2012070)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1 |r,t:18|
Show InChI InChI=1/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50379915
PNG
(CHEMBL2012070)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1 |r,t:18|
Show InChI InChI=1/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 82n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemi...


Citation and Details
More data for this
Ligand-Target Pair