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12 molecules are shown

Wt: 563.6
BDBM50329009		Wt: 487.5
BDBM50329010		Wt: 457.5
BDBM50329015		Wt: 443.5
BDBM50329016		Wt: 443.5
BDBM50329017
Wt: 457.5
BDBM50329018		Wt: 444.5
BDBM50329027		Wt: 395.4
BDBM50329046		Wt: 427.5
BDBM50329047		Wt: 447.9
BDBM50329048
Wt: 444.5
BDBM50352905		Wt: 565.6
BDBM50419724

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50329009,50329010,50329015,50329016,50329017,50329018,50329027,50329046,50329047,50329048,50352905,50419724   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Renin


(Homo sapiens (Human))		BDBM50329009
PNG
((2-(3-fluoro-2-methylbenzyl)-6-(2-phenoxyethoxy)-1...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCOc3ccccc3)cc2n1-c1ccccc1
Show InChI InChI=1S/C35H34FN3O3/c1-25-26(9-8-14-31(25)36)23-33-34(35(40)38-19-17-37-18-20-38)30-16-15-29(42-22-21-41-28-12-6-3-7-13-28)24-32(30)39(33)27-10-4-2-5-11-27/h2-16,24,37H,17-23H2,1H3
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n/an/a 24n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329010
PNG
((2-(3-fluoro-2-methylbenzyl)-6-(2-hydroxyethoxy)-1...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCO)cc2n1-c1ccccc1
Show InChI InChI=1S/C29H30FN3O3/c1-20-21(6-5-9-25(20)30)18-27-28(29(35)32-14-12-31-13-15-32)24-11-10-23(36-17-16-34)19-26(24)33(27)22-7-3-2-4-8-22/h2-11,19,31,34H,12-18H2,1H3
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n/an/a 31n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329015
PNG
((2-(3-fluoro-2-methylbenzyl)-6-methoxy-1-phenyl-1H...)
Show SMILES COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
Show InChI InChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329016
PNG
((2-(3-fluoro-2-methylbenzyl)-6-hydroxy-1-phenyl-1H...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1
Show InChI InChI=1S/C27H26FN3O2/c1-18-19(6-5-9-23(18)28)16-25-26(27(33)30-14-12-29-13-15-30)22-11-10-21(32)17-24(22)31(25)20-7-3-2-4-8-20/h2-11,17,29,32H,12-16H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329017
PNG
((2-(3-fluoro-2-methylbenzyl)-5-hydroxy-1-phenyl-1H...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1
Show InChI InChI=1S/C27H26FN3O2/c1-18-19(6-5-9-23(18)28)16-25-26(27(33)30-14-12-29-13-15-30)22-17-21(32)10-11-24(22)31(25)20-7-3-2-4-8-20/h2-11,17,29,32H,12-16H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50419724
PNG
(CHEMBL1946051)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)c(Cc3cccc(F)c3C)cc2n1-c1ccccc1
Show InChI InChI=1S/C35H33F2N3O2/c1-22-24(8-6-12-29(22)36)18-26-20-31-28(21-33(26)41)34(35(42)39-16-14-38-15-17-39)32(40(31)27-10-4-3-5-11-27)19-25-9-7-13-30(37)23(25)2/h3-13,20-21,38,41H,14-19H2,1-2H3
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n/an/a 427n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA

Bioorg Med Chem 20: 851-8 (2012)


Article DOI: 10.1016/j.bmc.2011.11.063
BindingDB Entry DOI: 10.7270/Q2BG2Q74
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50329027
PNG
((2-(3-fluoro-2-methylbenzyl)-1-(6-hydroxypyridin-3...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccc(=O)[nH]c1
Show InChI InChI=1S/C26H25FN4O2/c1-17-18(5-4-7-21(17)27)15-23-25(26(33)30-13-11-28-12-14-30)20-6-2-3-8-22(20)31(23)19-9-10-24(32)29-16-19/h2-10,16,28H,11-15H2,1H3,(H,29,32)
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n/an/a 9.35E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329046
PNG
((2-benzyl-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)m...)
Show SMILES O=C(N1CCNCC1)c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H25N3O/c30-26(28-17-15-27-16-18-28)25-22-13-7-8-14-23(22)29(21-11-5-2-6-12-21)24(25)19-20-9-3-1-4-10-20/h1-14,27H,15-19H2
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n/an/a 91n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50329047
PNG
((2-(3-fluoro-2-methylbenzyl)-1-phenyl-1H-indol-3-y...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
Show InChI InChI=1S/C27H26FN3O/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21/h2-13,29H,14-18H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329048
PNG
((2-(2-chloro-6-fluorobenzyl)-1-phenyl-1H-indol-3-y...)
Show SMILES Fc1cccc(Cl)c1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
Show InChI InChI=1S/C26H23ClFN3O/c27-21-10-6-11-22(28)20(21)17-24-25(26(32)30-15-13-29-14-16-30)19-9-4-5-12-23(19)31(24)18-7-2-1-3-8-18/h1-12,29H,13-17H2
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n/an/a 18n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50352905
PNG
(CHEMBL1824649)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H25FN4O2/c1-17-18(6-5-9-21(17)27)14-23-25(26(33)30-12-10-28-11-13-30)20-16-29-24(32)15-22(20)31(23)19-7-3-2-4-8-19/h2-9,15-16,28H,10-14H2,1H3,(H,29,32)
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n/an/a 88n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorom...

Bioorg Med Chem Lett 21: 5487-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.112
BindingDB Entry DOI: 10.7270/Q2RX9CFJ
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50329018
PNG
((2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-...)
Show SMILES Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c(C)c(O)ccc2n1-c1ccccc1
Show InChI InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using flurorogenic substrate by microplate spectrofluorometer

Bioorg Med Chem Lett 20: 6268-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.092
BindingDB Entry DOI: 10.7270/Q2VH5P2M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)