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BDBM50491230 CHEMBL2380458

SMILES: COc1ccc(cc1)C1(CCC(N)=N1)c1cccc(c1)-c1cncnc1

InChI Key: InChIKey=MLDNPVIFXVSEGX-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50491230   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50491230
PNG
(CHEMBL2380458)
Show SMILES COc1ccc(cc1)C1(CCC(N)=N1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
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antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50491230
PNG
(CHEMBL2380458)
Show SMILES COc1ccc(cc1)C1(CCC(N)=N1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50491230
PNG
(CHEMBL2380458)
Show SMILES COc1ccc(cc1)C1(CCC(N)=N1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)