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Compile Data Set for Download or QSAR

Found 2 hits of ic50 for monomerid = 50328917   
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))
BDBM50328917
PNG
((3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c(Cl)cn1 |r|
Show InChI InChI=1S/C34H35Cl2F2N5O4/c1-45-12-2-3-22-13-21(27(35)17-40-22)18-43(23-5-6-23)34(44)26-16-39-11-10-25(26)20-4-9-31(41-15-20)46-19-24-14-30(42-47-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,17,23,25-26,39H,2-3,5-6,10-12,16,18-19H2,1H3/t25-,26+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.130n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328917
PNG
((3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c(Cl)cn1 |r|
Show InChI InChI=1S/C34H35Cl2F2N5O4/c1-45-12-2-3-22-13-21(27(35)17-40-22)18-43(23-5-6-23)34(44)26-16-39-11-10-25(26)20-4-9-31(41-15-20)46-19-24-14-30(42-47-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,17,23,25-26,39H,2-3,5-6,10-12,16,18-19H2,1H3/t25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair