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Cell Reactant:BDBM17980
Syringe Reactant:Renin
Meas. Tech.:Isothermal Titration Calorimetry
Entry Date:09/19/07
 
ΔG°:-36.7± (kJ/mole)
pH:7±n/a
Log10Kb:6.37± n/a
Temperature:301.15±n/a (K)
ΔH° :n/a
ΔHobs :-28.4± (kJ/mole)
Ionic Strength:n/a
Corrected for ΔHioniz:no
Protons Released:n/a
ΔCp :n/a
Stoich. Param.:n/a
ΔS° : 0.0273± (kJ/mole-K)
Comments:n/a
 
Citation Sarver, RWPeevers, JCody, WLCiske, FLDyer, JEmerson, SDHagadorn, JCHolsworth, DDJalaie, MKaufman, MMastronardi, MMcConnell, PPowell, NAQuin, JVan Huis, CAZhang, EMochalkin, I Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal Biochem360:30-40 (2007) [PubMed]  Article
More Info.:  Get all data from this article ,  ITC RUN data ,  Solution Info ,  Data Fit Method ,  Instrument Info
 
BDBM17980
Source:n/a
Purity:n/a
Prep. Method:n/a
NameBDBM17980
Synonyms:1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one | diaminopyrimidine renin inhibitor compound, 8
TypeSmall organic molecule
Emp. Form.C24H25F2N5O3
Mol. Mass.469.4838
SMILESCCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
Renin
Source:Recombinant human renin expressed in CHO cells.
Purity:Purified crystalizable protein.
Prep. Method:Mature renin was eluted and loaded onto Blue Sepharose 6 Fast Flow. The unbound fraction containing renin was buffer exchanged and loaded onto POROS S/20. Renin was eluted and dialyzed. Purified renin was concentrated to 12 mg/mL and stored at -70C.
Name:Renin
Synonyms:Angiotensinogenase
Type:Enzyme
Mol. Mass.:45058.99
Organism:Homo sapiens (Human)
Description:n/a
Residue:406
Sequence:
MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEW
SQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL
YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEM
PALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGG
QIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISG
STSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKK
LCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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Last update November 1, 2007
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