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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328852'   
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))
BDBM50328852
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328852
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1
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n/an/a 0.180n/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
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328852
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1
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n/an/a 8.10n/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
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328852
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1
PDB
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Reactome pathway
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)