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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50421761'   
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))		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 10n/an/an/an/a7.4n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human renin at pH 6.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against monkey plasma renin

J Med Chem 29: 1152-9 (1987)


BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hog plasma renin

J Med Chem 29: 1152-9 (1987)


BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat plasma renin

J Med Chem 29: 1152-9 (1987)


BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for human plasma renin.

J Med Chem 29: 1152-9 (1987)


BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 178n/an/an/an/an/an/a



SANOFI Recherche

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin

J Med Chem 30: 2287-91 (1988)


BindingDB Entry DOI: 10.7270/Q2D50P7G
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin

J Med Chem 29: 1152-9 (1987)


BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin activity

J Med Chem 29: 1152-9 (1987)


BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair