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PubMed code 1738148

Compile data set for download or QSAR
Found 16 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))
BDBM50008524
PNG
(CHEMBL152610 | Methyl-{2-[methyl-(morpholine-4-car...)
Show SMILES CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H59N7O11/c1-43(37(53)45-15-17-55-18-16-45)13-14-44(2)38(54)56-31(20-26-11-7-4-8-12-26)36(52)42-29(21-27-22-39-24-40-27)35(51)41-28(19-25-9-5-3-6-10-25)32(48)34(50)33(49)30(47)23-46/h4,7-8,11-12,22,24-25,28-34,46-50H,3,5-6,9-10,13-21,23H2,1-2H3,(H,39,40)(H,41,51)(H,42,52)/t28-,29?,30+,31-,32+,33+,34+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50008524
PNG
(CHEMBL152610 | Methyl-{2-[methyl-(morpholine-4-car...)
Show SMILES CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H59N7O11/c1-43(37(53)45-15-17-55-18-16-45)13-14-44(2)38(54)56-31(20-26-11-7-4-8-12-26)36(52)42-29(21-27-22-39-24-40-27)35(51)41-28(19-25-9-5-3-6-10-25)32(48)34(50)33(49)30(47)23-46/h4,7-8,11-12,22,24-25,28-34,46-50H,3,5-6,9-10,13-21,23H2,1-2H3,(H,39,40)(H,41,51)(H,42,52)/t28-,29?,30+,31-,32+,33+,34+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50008522
PNG
(4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cycloh...)
Show SMILES N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |wU:31.33,10.10,4.7,41.45,43.47,1.0,wD:39.43,45.49,(13.3,-11.59,;11.83,-11.13,;10.7,-12.18,;9.21,-11.73,;8.89,-10.22,;10.03,-9.18,;11.48,-9.64,;7.42,-9.77,;6.25,-10.76,;7.15,-8.26,;5.7,-7.72,;4.52,-8.72,;3.05,-8.27,;2.7,-6.76,;1.22,-6.32,;.1,-7.38,;.45,-8.88,;1.92,-9.33,;5.43,-6.22,;6.61,-5.22,;3.98,-5.69,;3.98,-4.05,;2.74,-3.19,;1.5,-4.1,;1.5,-5.63,;.05,-6.13,;-.86,-4.92,;.03,-3.63,;5.49,-3.32,;5.44,-2.02,;6.95,-3.16,;8.28,-2.39,;8.28,-.85,;6.95,-.08,;5.59,-.85,;4.28,-.05,;4.28,1.49,;5.63,2.24,;6.95,1.47,;9.61,-3.16,;9.61,-4.7,;10.94,-2.39,;10.94,-.85,;12.28,-3.16,;12.28,-4.7,;13.62,-2.39,;13.62,-.85,;14.96,-3.16,;16.3,-2.39,)|
Show InChI InChI=1S/C35H54N6O8/c36-24-13-11-23(12-14-24)33(47)40-27(16-22-9-5-2-6-10-22)34(48)41-28(17-25-18-37-20-38-25)35(49)39-26(15-21-7-3-1-4-8-21)30(44)32(46)31(45)29(43)19-42/h2,5-6,9-10,18,20-21,23-24,26-32,42-46H,1,3-4,7-8,11-17,19,36H2,(H,37,38)(H,39,49)(H,40,47)(H,41,48)/t23-,24+,26-,27-,28?,29+,30+,31+,32+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50008522
PNG
(4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cycloh...)
Show SMILES N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |wU:31.33,10.10,4.7,41.45,43.47,1.0,wD:39.43,45.49,(13.3,-11.59,;11.83,-11.13,;10.7,-12.18,;9.21,-11.73,;8.89,-10.22,;10.03,-9.18,;11.48,-9.64,;7.42,-9.77,;6.25,-10.76,;7.15,-8.26,;5.7,-7.72,;4.52,-8.72,;3.05,-8.27,;2.7,-6.76,;1.22,-6.32,;.1,-7.38,;.45,-8.88,;1.92,-9.33,;5.43,-6.22,;6.61,-5.22,;3.98,-5.69,;3.98,-4.05,;2.74,-3.19,;1.5,-4.1,;1.5,-5.63,;.05,-6.13,;-.86,-4.92,;.03,-3.63,;5.49,-3.32,;5.44,-2.02,;6.95,-3.16,;8.28,-2.39,;8.28,-.85,;6.95,-.08,;5.59,-.85,;4.28,-.05,;4.28,1.49,;5.63,2.24,;6.95,1.47,;9.61,-3.16,;9.61,-4.7,;10.94,-2.39,;10.94,-.85,;12.28,-3.16,;12.28,-4.7,;13.62,-2.39,;13.62,-.85,;14.96,-3.16,;16.3,-2.39,)|
Show InChI InChI=1S/C35H54N6O8/c36-24-13-11-23(12-14-24)33(47)40-27(16-22-9-5-2-6-10-22)34(48)41-28(17-25-18-37-20-38-25)35(49)39-26(15-21-7-3-1-4-8-21)30(44)32(46)31(45)29(43)19-42/h2,5-6,9-10,18,20-21,23-24,26-32,42-46H,1,3-4,7-8,11-17,19,36H2,(H,37,38)(H,39,49)(H,40,47)(H,41,48)/t23-,24+,26-,27-,28?,29+,30+,31+,32+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of sheep plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50230367
PNG
(CHEMBL3143442)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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n/an/a 50n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of rhesus monkey plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50230367
PNG
(CHEMBL3143442)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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n/an/a 110n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of dog plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50230366
PNG
(CHEMBL3143445)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
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n/an/a 120n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50230366
PNG
(CHEMBL3143445)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
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n/an/a 420n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of rat plasma renin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of cathepsin D


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens (Human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of pepsin


J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%