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BDBM15781 3-N-benzylpyridine-2,3-diamine::3-Substituted 2-Aminopyridine 5::aminopyridine 3::fragment 3 (J. med. chem.,50,1116)

SMILES: Nc1ncccc1NCc1ccccc1

InChI Key: InChIKey=MUKAGFLFIMVSQN-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 4 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to 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 2 hits for monomerid = 15781   
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))
BDBM15781
PNG
(3-N-benzylpyridine-2,3-diamine | 3-Substituted 2-A...)
Show SMILES Nc1ncccc1NCc1ccccc1
Show InChI InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
PDB
MMDB

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antibodypedia
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PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 3.10E+5n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM15781
PNG
(3-N-benzylpyridine-2,3-diamine | 3-Substituted 2-A...)
Show SMILES Nc1ncccc1NCc1ccccc1
Show InChI InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 3.10E+5n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)