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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 509.0
BDBM50434447

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))
BDBM50434447
PNG
(CHEMBL2387545)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NC1CCOCC1 |r|
Show InChI InChI=1S/C26H41ClN4O4/c1-17(2)19(25(34)29-18-9-11-35-12-10-18)13-23(32)21(28)14-30-15-24(33)31(16-26(30,3)4)22-8-6-5-7-20(22)27/h5-8,17-19,21,23,32H,9-16,28H2,1-4H3,(H,29,34)/t19-,21-,23-/m0/s1
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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Macaca fascicularis)
BDBM50434447
PNG
(CHEMBL2387545)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NC1CCOCC1 |r|
Show InChI InChI=1S/C26H41ClN4O4/c1-17(2)19(25(34)29-18-9-11-35-12-10-18)13-23(32)21(28)14-30-15-24(33)31(16-26(30,3)4)22-8-6-5-7-20(22)27/h5-8,17-19,21,23,32H,9-16,28H2,1-4H3,(H,29,34)/t19-,21-,23-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair