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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50340407'   
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))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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n/an/a 0.0210n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in human citrated-plasma


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair