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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM17989'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Renin


(Homo sapiens (Human))		BDBM17989
PNG
(1,4-benzoxazin-3-one, 26 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C(=O)N(CCNC(C)=O)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-6-20-19(9-14)33(8-7-30-13(2)34)23(35)25(3,36-20)15-10-16(26)12-17(27)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
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n/an/a 1n/an/an/an/an/an/a



BioLeap, Inc., 6350 Quadrangle Drive, Suite 110, Chapel Hill, NC 27517, United States. Electronic address: isclou@gmail.com.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin

Bioorg Med Chem 25: 3947-3963 (2017)


Article DOI: 10.1016/j.bmc.2017.05.032
BindingDB Entry DOI: 10.7270/Q2X63QD8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17989
PNG
(1,4-benzoxazin-3-one, 26 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C(=O)N(CCNC(C)=O)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-6-20-19(9-14)33(8-7-30-13(2)34)23(35)25(3,36-20)15-10-16(26)12-17(27)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 1n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair