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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328861'   
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))
BDBM50328861
PNG
(CHEMBL1269696 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O5/c1-21-15-30(36)32(31(37)16-21)45-14-13-44-26-8-4-23(5-9-26)27-11-12-38-19-28(27)33(41)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-39-34(42)43-2/h3-5,8-10,15-17,25,27-28,38H,6-7,11-14,18-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
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n/an/a 0.0900n/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
Renin


(Homo sapiens (Human))
BDBM50328861
PNG
(CHEMBL1269696 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O5/c1-21-15-30(36)32(31(37)16-21)45-14-13-44-26-8-4-23(5-9-26)27-11-12-38-19-28(27)33(41)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-39-34(42)43-2/h3-5,8-10,15-17,25,27-28,38H,6-7,11-14,18-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
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n/an/a 0.0900n/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))
BDBM50328861
PNG
(CHEMBL1269696 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O5/c1-21-15-30(36)32(31(37)16-21)45-14-13-44-26-8-4-23(5-9-26)27-11-12-38-19-28(27)33(41)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-39-34(42)43-2/h3-5,8-10,15-17,25,27-28,38H,6-7,11-14,18-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
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n/an/a 2n/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
Renin


(Homo sapiens (Human))
BDBM50328861
PNG
(CHEMBL1269696 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O5/c1-21-15-30(36)32(31(37)16-21)45-14-13-44-26-8-4-23(5-9-26)27-11-12-38-19-28(27)33(41)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-39-34(42)43-2/h3-5,8-10,15-17,25,27-28,38H,6-7,11-14,18-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
PDB
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PC cid
PC sid
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n/an/a 2n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


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