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BDBM11827 Azepane Derivative 8::N-((3S,4S)-4-{(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]vinyl}azepan-3-yl)isonicotinamide dihydrochloride::N-[(3S,4S)-4-[(E)-2-{4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]phenyl}ethenyl]azepan-3-yl]pyridine-4-carboxamide dihydrochloride

SMILES: COc1ccc(O)c(C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F

InChI Key: InChIKey=QXALMENQPNPILV-ANFMQWFKSA-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 = 11827   
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
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM11827
PNG
(Azepane Derivative 8 | N-((3S,4S)-4-{(E)-2-[4-(2-f...)
Show SMILES COc1ccc(O)c(C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
Show InChI InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 360n/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
AKT/p21CIP1


(Homo sapiens (human))
BDBM11827
PNG
(Azepane Derivative 8 | N-((3S,4S)-4-{(E)-2-[4-(2-f...)
Show SMILES COc1ccc(O)c(C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
Show InChI InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 160n/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