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PubMed code 17482464

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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Article
PubMed
n/an/a 0.0670n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18019
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 14 |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCCC(=O)OC)c2c1
Show InChI InChI=1S/C21H29N5O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-9-14-7-6-12-26(17(14)13-15)11-5-4-8-18(27)28-2/h9-10,13H,3-8,11-12H2,1-2H3,(H4,22,23,24,25)
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PubMed
n/an/a 91n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18018
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 13 |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCC(=O)OC)c2c1
Show InChI InChI=1S/C20H27N5O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-8-13-6-4-10-25(16(13)12-14)11-5-7-17(26)27-2/h8-9,12H,3-7,10-11H2,1-2H3,(H4,21,22,23,24)
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PubMed
n/an/a 120n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18020
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 15 |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCNC(C)=O)c2c1
Show InChI InChI=1S/C19H26N6O/c1-3-15-17(18(20)24-19(21)23-15)14-7-6-13-5-4-9-25(16(13)11-14)10-8-22-12(2)26/h6-7,11H,3-5,8-10H2,1-2H3,(H,22,26)(H4,20,21,23,24)
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PubMed
n/an/a 178n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18017
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 12 |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCC(=O)OC)c2c1
Show InChI InChI=1S/C19H25N5O2/c1-3-14-17(18(20)23-19(21)22-14)13-7-6-12-5-4-9-24(15(12)11-13)10-8-16(25)26-2/h6-7,11H,3-5,8-10H2,1-2H3,(H4,20,21,22,23)
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PubMed
n/an/a 198n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18037
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
Show InChI InChI=1S/C19H27N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h7-8,12H,3-6,9-11H2,1-2H3,(H4,20,21,22,23)
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PubMed
n/an/a 650n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18014
PNG
(5-(4-{[(3,4-dichlorophenyl)methyl]amino}phenyl)-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H19Cl2N5/c1-2-16-17(18(22)26-19(23)25-16)12-4-6-13(7-5-12)24-10-11-3-8-14(20)15(21)9-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
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PubMed
n/an/a 2.70E+4n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
* indicates data uncertainty>20%