BindingDB logo
myBDB logout

BDBM50012647 CHEMBL2396989

SMILES: [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F

InChI Key: InChIKey=NIDRNVHMMDAAIK-YPMLDQLKSA-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 = 50012647   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Fc domain of IgG1-fused human BACE1 (1 to 460) expressed in HEK293 cells preincubated for 10 mins followed by enzyme addition measured ...


Bioorg Med Chem Lett 24: 2033-45 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
PDB

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
PDB

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Citation and Details
More data for this
Ligand-Target Pair