BDBM11824 Azepane Derivative 5::N-((3R,4R)-4-{[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzyl]oxy}azepan-3-yl)isonicotinamide dihydrochloride::N-[(3R,4R)-4-({4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]phenyl}methoxy)azepan-3-yl]pyridine-4-carboxamide dihydrochloride

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

InChI Key: InChIKey=PDMPNESLWSOZQA-IFMALSPDSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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 = 11824   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
cAMP-Dependent Protein Kinase (PKA) (Bos taurus (bovine))	BDBM11824 (Azepane Derivative 5 | N-((3R,4R)-4-{[4-(2-fluoro-...) Show SMILES COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F |r| Show InChI InChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	7.2	22
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) Article DOI: 10.1021/jm0310479 BindingDB Entry DOI: 10.7270/Q2WM1BNX
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM11824 (Azepane Derivative 5 | N-((3R,4R)-4-{[4-(2-fluoro-...) Show SMILES COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F |r| Show InChI InChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	355	n/a	n/a	n/a	n/a	7.5	22
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) Article DOI: 10.1021/jm0310479 BindingDB Entry DOI: 10.7270/Q2WM1BNX
					More data for this Ligand-Target Pair