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BDBM11823 Azepane Derivative 4::N-((3R,4R)-4-{[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino}azepan-3-yl)isonicotinamide dihydrochloride::N-[(3R,4R)-4-({4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzene}amido)azepan-3-yl]pyridine-4-carboxamide dihydrochloride

SMILES: COc1ccc(O)c(C(=O)c2ccc(cc2)C(=O)N[C@@H]2CCCNC[C@H]2NC(=O)c2ccncc2)c1F

InChI Key: InChIKey=KGSQEYHTCBVKAX-YLBUIOQXNA-N

Data: 2 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 2 hits for monomerid = 11823   
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
AKT/p21CIP1


(Homo sapiens (human))
BDBM11823
PNG
(Azepane Derivative 4 | N-((3R,4R)-4-{[4-(2-fluoro-...)
Show SMILES COc1ccc(O)c(C(=O)c2ccc(cc2)C(=O)N[C@@H]2CCCNC[C@H]2NC(=O)c2ccncc2)c1F |r|
Show InChI InChI=1/C27H27FN4O5/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36)/t19-,20-/s2
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 4n/an/an/an/a7.522



Roche Diagnostics GmbH



Assay Description
An ELISA-based assay has been developed for the serine/threonine kinase, PKB-alpha. The assay utilizes an N-terminally biotinylated substrate peptide...


J Med Chem 47: 1375-90 (2004)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM11823
PNG
(Azepane Derivative 4 | N-((3R,4R)-4-{[4-(2-fluoro-...)
Show SMILES COc1ccc(O)c(C(=O)c2ccc(cc2)C(=O)N[C@@H]2CCCNC[C@H]2NC(=O)c2ccncc2)c1F |r|
Show InChI InChI=1/C27H27FN4O5/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36)/t19-,20-/s2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2n/an/an/an/a7.222



Roche Diagnostics GmbH



Assay Description
In this assay, a fluorescent phosphopeptide tracer and the nonfluorescent phosphopeptides generated during a PKA reaction compete for binding to an a...


J Med Chem 47: 1375-90 (2004)

More data for this
Ligand-Target Pair