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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 525.6
BDBM50451336

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM50451336
PNG
(CHEMBL4209602)
Show SMILES [H][C@]1(CCCN(C1)C(=O)C1CCNC1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C30H40FN3O4/c1-3-21-8-4-9-22(18-21)27-25(11-5-12-26(27)31)30(37,14-7-15-33-29(36)38-2)24-10-6-17-34(20-24)28(35)23-13-16-32-19-23/h4-5,8-9,11-12,18,23-24,32,37H,3,6-7,10,13-17,19-20H2,1-2H3,(H,33,36)/t23?,24-,30?/m1/s1
PDB
MMDB

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PC cid
PC sid
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...


Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50451336
PNG
(CHEMBL4209602)
Show SMILES [H][C@]1(CCCN(C1)C(=O)C1CCNC1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C30H40FN3O4/c1-3-21-8-4-9-22(18-21)27-25(11-5-12-26(27)31)30(37,14-7-15-33-29(36)38-2)24-10-6-17-34(20-24)28(35)23-13-16-32-19-23/h4-5,8-9,11-12,18,23-24,32,37H,3,6-7,10,13-17,19-20H2,1-2H3,(H,33,36)/t23?,24-,30?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay


Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair