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PubMed code 1433190

Compile data set for download or QSAR
Found 43 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))		BDBM50003168
PNG
(2-Benzyl-N-(6-cyclohexylmethyl-7-hydroxy-10-morpho...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C37H57N3O10S/c1-37(2,3)51(46,47)25-28(21-26-11-6-4-7-12-26)34(43)39-31-24-49-32(41)16-10-15-29(23-40-17-19-48-20-18-40)50-36(45)33(42)30(38-35(31)44)22-27-13-8-5-9-14-27/h4,6-7,11-12,27-31,33,42H,5,8-10,13-25H2,1-3H3,(H,38,44)(H,39,43)/t28-,29-,30+,31+,33-/m1/s1
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n/an/a 0.200n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003195
PNG
(CHEMBL126115 | [1-(6-Cyclohexylmethyl-7-hydroxy-10...)
Show SMILES CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C41H63N5O11/c1-41(2,3)25-34(47)42-17-20-55-40(53)45-32(24-29-13-8-5-9-14-29)37(50)44-33-27-56-35(48)16-10-15-30(26-46-18-21-54-22-19-46)57-39(52)36(49)31(43-38(33)51)23-28-11-6-4-7-12-28/h5,8-9,13-14,28,30-33,36,49H,4,6-7,10-12,15-27H2,1-3H3,(H,42,47)(H,43,51)(H,44,50)(H,45,53)/t30-,31+,32?,33+,36-/m1/s1
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n/an/a 0.230n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003191
PNG
(CHEMBL338008 | [1-(6-Cyclohexylmethyl-7-hydroxy-10...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1
Show InChI InChI=1S/C39H59N5O11/c45-34-13-7-12-30(26-44-16-21-52-22-17-44)55-38(49)35(46)31(24-28-8-3-1-4-9-28)40-37(48)33(27-54-34)41-36(47)32(25-29-10-5-2-6-11-29)42-39(50)53-23-18-43-14-19-51-20-15-43/h2,5-6,10-11,28,30-33,35,46H,1,3-4,7-9,12-27H2,(H,40,48)(H,41,47)(H,42,50)/t30-,31+,32+,33+,35-/m1/s1
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n/an/a 0.410n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003194
PNG
(CHEMBL124616 | [1-(6-Cyclohexylmethyl-7-hydroxy-10...)
Show SMILES COCCOCCOCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C40H62N4O13/c1-51-19-20-53-21-22-54-23-24-55-40(50)43-33(26-30-11-6-3-7-12-30)37(47)42-34-28-56-35(45)14-8-13-31(27-44-15-17-52-18-16-44)57-39(49)36(46)32(41-38(34)48)25-29-9-4-2-5-10-29/h3,6-7,11-12,29,31-34,36,46H,2,4-5,8-10,13-28H2,1H3,(H,41,48)(H,42,47)(H,43,50)/t31-,32+,33+,34+,36-/m1/s1
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n/an/a 0.5n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003174
PNG
(CHEMBL339289 | {2-[1-(6-Cyclohexylmethyl-7-hydroxy...)
Show SMILES CC(C)(C)OC(=O)NC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C42H65N5O11/c1-41(2,3)58-40(54)46-42(4,5)25-34(48)43-32(24-29-15-10-7-11-16-29)37(51)45-33-27-56-35(49)18-12-17-30(26-47-19-21-55-22-20-47)57-39(53)36(50)31(44-38(33)52)23-28-13-8-6-9-14-28/h7,10-11,15-16,28,30-33,36,50H,6,8-9,12-14,17-27H2,1-5H3,(H,43,48)(H,44,52)(H,45,51)(H,46,54)/t30-,31+,32+,33+,36-/m1/s1
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n/an/a 0.5n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003176
PNG
(2-[1-(6-Cyclohexylmethyl-7-hydroxy-10-morpholin-4-...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C42H63N5O11/c1-42(2,3)58-41(54)47-19-11-17-34(47)39(52)44-32(25-29-14-8-5-9-15-29)37(50)45-33-27-56-35(48)18-10-16-30(26-46-20-22-55-23-21-46)57-40(53)36(49)31(43-38(33)51)24-28-12-6-4-7-13-28/h5,8-9,14-15,28,30-34,36,49H,4,6-7,10-13,16-27H2,1-3H3,(H,43,51)(H,44,52)(H,45,50)/t30-,31+,32?,33+,34?,36-/m1/s1
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n/an/a 0.600n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003165
PNG
(1N-[1-[12-cyclohexylmethyl-11-hydroxy-8-(1,4-oxazi...)
Show SMILES CC(C)(N)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C37H57N5O9/c1-37(2,38)22-31(43)39-29(21-26-12-7-4-8-13-26)34(46)41-30-24-50-32(44)15-9-14-27(23-42-16-18-49-19-17-42)51-36(48)33(45)28(40-35(30)47)20-25-10-5-3-6-11-25/h4,7-8,12-13,25,27-30,33,45H,3,5-6,9-11,14-24,38H2,1-2H3,(H,39,43)(H,40,47)(H,41,46)/t27-,28+,29+,30+,33-/m1/s1
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n/an/a 1.10n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003192
PNG
(2-(1-Aza-bicyclo[2.2.2]oct-3-ylamino)-N-(6-cyclohe...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)[C@H](Cc1ccccc1)NC1CN2CCC1CC2 |wU:13.34,wD:35.46,2.2,21.22,1.0,(15.07,-8.78,;13.73,-8.02,;12.4,-8.78,;12.4,-10.34,;13.51,-11.43,;14.96,-11.01,;16.02,-12.12,;15.65,-13.56,;14.17,-13.96,;13.1,-12.89,;11.06,-8.06,;9.73,-8.83,;9.75,-10.38,;8.39,-8.08,;8.36,-6.53,;7.02,-5.78,;6.99,-4.23,;5.65,-3.47,;8.34,-3.44,;9.69,-4.2,;11.03,-3.4,;12.38,-4.16,;13.72,-3.4,;15.26,-3.4,;16.05,-4.74,;17.58,-4.74,;18.34,-3.4,;17.57,-2.05,;16.02,-2.07,;12.37,-5.71,;13.72,-6.48,;15.05,-5.69,;7.04,-8.87,;5.69,-8.11,;5.67,-6.55,;4.36,-8.9,;4.37,-10.43,;3.61,-11.77,;4.35,-13.1,;3.58,-14.42,;2.03,-14.41,;1.28,-13.07,;2.05,-11.75,;3.03,-8.13,;1.68,-8.9,;1.67,-10.43,;.33,-11.2,;-.99,-10.41,;-.97,-8.87,;.36,-8.12,;-.35,-9.41,;.88,-10.05,)|
Show InChI InChI=1S/C39H59N5O8/c45-35-13-7-12-30(24-44-18-20-50-21-19-44)52-39(49)36(46)31(22-27-8-3-1-4-9-27)41-38(48)34(26-51-35)42-37(47)32(23-28-10-5-2-6-11-28)40-33-25-43-16-14-29(33)15-17-43/h2,5-6,10-11,27,29-34,36,40,46H,1,3-4,7-9,12-26H2,(H,41,48)(H,42,47)/t30-,31+,32+,33?,34+,36-/m1/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003181
PNG
((diastereomer-1) (1-{6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H51Cl3N4O11/c1-35(2,3)54-34(50)43-26(18-23-13-8-5-9-14-23)30(46)42-27-20-51-28(44)16-10-15-24(19-40-33(49)52-21-36(37,38)39)53-32(48)29(45)25(41-31(27)47)17-22-11-6-4-7-12-22/h5,8-9,13-14,22,24-27,29,45H,4,6-7,10-12,15-21H2,1-3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,50)/t24?,25-,26?,27-,29+/m0/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003181
PNG
((diastereomer-1) (1-{6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H51Cl3N4O11/c1-35(2,3)54-34(50)43-26(18-23-13-8-5-9-14-23)30(46)42-27-20-51-28(44)16-10-15-24(19-40-33(49)52-21-36(37,38)39)53-32(48)29(45)25(41-31(27)47)17-22-11-6-4-7-12-22/h5,8-9,13-14,22,24-27,29,45H,4,6-7,10-12,15-21H2,1-3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,50)/t24?,25-,26?,27-,29+/m0/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50230157
PNG
(CHEMBL3144232)
Show SMILES OC(=O)C(F)(F)F.O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C37H55N5O9.C2HF3O2/c43-32-15-7-13-27(23-42-17-19-49-20-18-42)51-37(48)33(44)29(21-25-9-3-1-4-10-25)39-36(47)31(24-50-32)41-35(46)30(22-26-11-5-2-6-12-26)40-34(45)28-14-8-16-38-28;3-2(4,5)1(6)7/h2,5-6,11-12,25,27-31,33,38,44H,1,3-4,7-10,13-24H2,(H,39,47)(H,40,45)(H,41,46);(H,6,7)/t27-,28+,29+,30+,31+,33-;/m1./s1
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n/an/a 1.70n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003190
PNG
((diastereomer-1)[1-(6-Cyclohexylmethyl-7-hydroxy-4...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H47N3O9/c1-32(2,3)44-31(41)35-24(19-22-14-8-5-9-15-22)28(38)34-25-20-43-26(36)16-10-11-17-42-30(40)27(37)23(33-29(25)39)18-21-12-6-4-7-13-21/h5,8-9,14-15,21,23-25,27,37H,4,6-7,10-13,16-20H2,1-3H3,(H,33,39)(H,34,38)(H,35,41)/t23-,24?,25-,27+/m0/s1
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n/an/a 3.40n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003177
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C35H53N3O9/c1-22(2)18-25-16-17-29(39)45-21-28(32(42)36-26(30(40)33(43)46-25)19-23-12-8-6-9-13-23)37-31(41)27(20-24-14-10-7-11-15-24)38-34(44)47-35(3,4)5/h7,10-11,14-15,22-23,25-28,30,40H,6,8-9,12-13,16-21H2,1-5H3,(H,36,42)(H,37,41)(H,38,44)/t25?,26-,27?,28-,30+/m0/s1
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n/an/a 3.90n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003188
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-10-dimethy...)
Show SMILES CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C35H54N4O9/c1-35(2,3)48-34(45)38-27(20-24-15-10-7-11-16-24)31(42)37-28-22-46-29(40)18-12-17-25(21-39(4)5)47-33(44)30(41)26(36-32(28)43)19-23-13-8-6-9-14-23/h7,10-11,15-16,23,25-28,30,41H,6,8-9,12-14,17-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,45)/t25?,26-,27?,28-,30+/m0/s1
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n/an/a 3.90n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003188
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-10-dimethy...)
Show SMILES CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C35H54N4O9/c1-35(2,3)48-34(45)38-27(20-24-15-10-7-11-16-24)31(42)37-28-22-46-29(40)18-12-17-25(21-39(4)5)47-33(44)30(41)26(36-32(28)43)19-23-13-8-6-9-14-23/h7,10-11,15-16,23,25-28,30,41H,6,8-9,12-14,17-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,45)/t25?,26-,27?,28-,30+/m0/s1
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n/an/a 3.90n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003177
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C35H53N3O9/c1-22(2)18-25-16-17-29(39)45-21-28(32(42)36-26(30(40)33(43)46-25)19-23-12-8-6-9-13-23)37-31(41)27(20-24-14-10-7-11-15-24)38-34(44)47-35(3,4)5/h7,10-11,14-15,22-23,25-28,30,40H,6,8-9,12-13,16-21H2,1-5H3,(H,36,42)(H,37,41)(H,38,44)/t25?,26-,27?,28-,30+/m0/s1
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n/an/a 3.90n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003171
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-10-diethyl...)
Show SMILES CCN(CC)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C37H58N4O9/c1-6-41(7-2)23-27-19-14-20-31(42)48-24-30(34(45)38-28(32(43)35(46)49-27)21-25-15-10-8-11-16-25)39-33(44)29(22-26-17-12-9-13-18-26)40-36(47)50-37(3,4)5/h9,12-13,17-18,25,27-30,32,43H,6-8,10-11,14-16,19-24H2,1-5H3,(H,38,45)(H,39,44)(H,40,47)/t27?,28-,29?,30-,32+/m0/s1
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n/an/a 7n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003171
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-10-diethyl...)
Show SMILES CCN(CC)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C37H58N4O9/c1-6-41(7-2)23-27-19-14-20-31(42)48-24-30(34(45)38-28(32(43)35(46)49-27)21-25-15-10-8-11-16-25)39-33(44)29(22-26-17-12-9-13-18-26)40-36(47)50-37(3,4)5/h9,12-13,17-18,25,27-30,32,43H,6-8,10-11,14-16,19-24H2,1-5H3,(H,38,45)(H,39,44)(H,40,47)/t27?,28-,29?,30-,32+/m0/s1
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n/an/a 7n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003175
PNG
(1H-Indole-2-carboxylic acid (6-cyclohexylmethyl-7-...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C32H44N4O8/c37-28-12-6-10-23(19-36-13-15-42-16-14-36)44-32(41)29(38)25(17-21-7-2-1-3-8-21)34-31(40)27(20-43-28)35-30(39)26-18-22-9-4-5-11-24(22)33-26/h4-5,9,11,18,21,23,25,27,29,33,38H,1-3,6-8,10,12-17,19-20H2,(H,34,40)(H,35,39)/t23-,25+,27+,29-/m1/s1
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n/an/a 11n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003183
PNG
((diastereomer-1)[1-(7-Cyclohexylmethyl-6-hydroxy-3...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H54N4O10/c1-36(2,3)50-35(46)39-29(21-25-12-8-5-9-13-25)33(44)37-27-14-15-30(41)48-23-26(22-40-16-18-47-19-17-40)49-34(45)31(42)28(38-32(27)43)20-24-10-6-4-7-11-24/h5,8-9,12-13,24,26-29,31,42H,4,6-7,10-11,14-23H2,1-3H3,(H,37,44)(H,38,43)(H,39,46)/t26?,27-,28-,29?,31+/m0/s1
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n/an/a 17n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003183
PNG
((diastereomer-1)[1-(7-Cyclohexylmethyl-6-hydroxy-3...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H54N4O10/c1-36(2,3)50-35(46)39-29(21-25-12-8-5-9-13-25)33(44)37-27-14-15-30(41)48-23-26(22-40-16-18-47-19-17-40)49-34(45)31(42)28(38-32(27)43)20-24-10-6-4-7-11-24/h5,8-9,12-13,24,26-29,31,42H,4,6-7,10-11,14-23H2,1-3H3,(H,37,44)(H,38,43)(H,39,46)/t26?,27-,28-,29?,31+/m0/s1
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n/an/a 17n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003173
PNG
((diastereomer-1)[1-(10-Butyl-6-cyclohexylmethyl-7-...)
Show SMILES CCCCC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C36H55N3O9/c1-5-6-18-26-19-13-20-30(40)46-23-29(33(43)37-27(31(41)34(44)47-26)21-24-14-9-7-10-15-24)38-32(42)28(22-25-16-11-8-12-17-25)39-35(45)48-36(2,3)4/h8,11-12,16-17,24,26-29,31,41H,5-7,9-10,13-15,18-23H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 22n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003173
PNG
((diastereomer-1)[1-(10-Butyl-6-cyclohexylmethyl-7-...)
Show SMILES CCCCC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C36H55N3O9/c1-5-6-18-26-19-13-20-30(40)46-23-29(33(43)37-27(31(41)34(44)47-26)21-24-14-9-7-10-15-24)38-32(42)28(22-25-16-11-8-12-17-25)39-35(45)48-36(2,3)4/h8,11-12,16-17,24,26-29,31,41H,5-7,9-10,13-15,18-23H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 22n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003166
PNG
((diastereomer-1)[1-(6-Cyclohexylmethyl-7-hydroxy-4...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C31H45N3O9/c1-31(2,3)43-30(40)34-23(18-21-13-8-5-9-14-21)27(37)33-24-19-42-25(35)15-10-16-41-29(39)26(36)22(32-28(24)38)17-20-11-6-4-7-12-20/h5,8-9,13-14,20,22-24,26,36H,4,6-7,10-12,15-19H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t22-,23?,24-,26+/m0/s1
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n/an/a 58n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003189
PNG
(CHEMBL122919 | N-(6-Cyclohexylmethyl-7-hydroxy-10-...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)COc1ccccc1
Show InChI InChI=1S/C31H45N3O9/c35-27(21-41-23-10-5-2-6-11-23)32-26-20-42-28(36)13-7-12-24(19-34-14-16-40-17-15-34)43-31(39)29(37)25(33-30(26)38)18-22-8-3-1-4-9-22/h2,5-6,10-11,22,24-26,29,37H,1,3-4,7-9,12-21H2,(H,32,35)(H,33,38)/t24-,25+,26+,29-/m1/s1
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n/an/a 61n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003167
PNG
(CHEMBL121731 | N-(6-Cyclohexylmethyl-7-hydroxy-10-...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C32H45N3O8/c36-28(15-14-23-8-3-1-4-9-23)33-27-22-42-29(37)13-7-12-25(21-35-16-18-41-19-17-35)43-32(40)30(38)26(34-31(27)39)20-24-10-5-2-6-11-24/h1,3-4,8-9,14-15,24-27,30,38H,2,5-7,10-13,16-22H2,(H,33,36)(H,34,39)/b15-14+/t25-,26+,27+,30-/m1/s1
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n/an/a 94n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003185
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C37H56N4O10/c1-37(2,3)51-36(47)40-29(22-26-13-8-5-9-14-26)33(44)39-30-24-49-31(42)16-10-15-27(23-41-17-19-48-20-18-41)50-35(46)32(43)28(38-34(30)45)21-25-11-6-4-7-12-25/h5,8-9,13-14,25,27-30,32,43H,4,6-7,10-12,15-24H2,1-3H3,(H,38,45)(H,39,44)(H,40,47)/t27?,28-,29?,30-,32+/m0/s1
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n/an/a 170n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003185
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C37H56N4O10/c1-37(2,3)51-36(47)40-29(22-26-13-8-5-9-14-26)33(44)39-30-24-49-31(42)16-10-15-27(23-41-17-19-48-20-18-41)50-35(46)32(43)28(38-34(30)45)21-25-11-6-4-7-12-25/h5,8-9,13-14,25,27-30,32,43H,4,6-7,10-12,15-24H2,1-3H3,(H,38,45)(H,39,44)(H,40,47)/t27?,28-,29?,30-,32+/m0/s1
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n/an/a 170n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003170
PNG
((6-Cyclohexylmethyl-7-hydroxy-10-morpholin-4-ylmet...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H45N3O9/c35-27-13-7-12-24(19-34-14-16-40-17-15-34)43-30(38)28(36)25(18-22-8-3-1-4-9-22)32-29(37)26(21-41-27)33-31(39)42-20-23-10-5-2-6-11-23/h2,5-6,10-11,22,24-26,28,36H,1,3-4,7-9,12-21H2,(H,32,37)(H,33,39)/t24-,25+,26+,28-/m1/s1
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n/an/a 230n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003193
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C36H55N3O9/c1-23(2)19-26-17-12-18-30(40)46-22-29(33(43)37-27(31(41)34(44)47-26)20-24-13-8-6-9-14-24)38-32(42)28(21-25-15-10-7-11-16-25)39-35(45)48-36(3,4)5/h7,10-11,15-16,23-24,26-29,31,41H,6,8-9,12-14,17-22H2,1-5H3,(H,37,43)(H,38,42)(H,39,45)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 330n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003193
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C36H55N3O9/c1-23(2)19-26-17-12-18-30(40)46-22-29(33(43)37-27(31(41)34(44)47-26)20-24-13-8-6-9-14-24)38-32(42)28(21-25-15-10-7-11-16-25)39-35(45)48-36(3,4)5/h7,10-11,15-16,23-24,26-29,31,41H,6,8-9,12-14,17-22H2,1-5H3,(H,37,43)(H,38,42)(H,39,45)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 330n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003180
PNG
((diastereomer-1) {1-[6-Cyclohexylmethyl-10-(2,2-di...)
Show SMILES CC(C)(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C36H55N3O9/c1-35(2,3)21-25-17-18-29(40)46-22-28(32(43)37-26(30(41)33(44)47-25)19-23-13-9-7-10-14-23)38-31(42)27(20-24-15-11-8-12-16-24)39-34(45)48-36(4,5)6/h8,11-12,15-16,23,25-28,30,41H,7,9-10,13-14,17-22H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t25?,26-,27?,28-,30+/m0/s1
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n/an/a 580n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003187
PNG
(CHEMBL92538 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,6...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-24(19-22-14-8-5-9-15-22)28(39)35-25-20-33-26(37)16-10-11-17-43-30(41)27(38)23(34-29(25)40)18-21-12-6-4-7-13-21/h5,8-9,14-15,21,23-25,27,38H,4,6-7,10-13,16-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
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n/an/a 590n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003178
PNG
((diastereomer-1)[1-(3-Butyl-7-cyclohexylmethyl-6-h...)
Show SMILES CCCCC1COC(=O)CC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C35H53N3O9/c1-5-6-17-25-22-45-29(39)19-18-26(31(41)37-27(30(40)33(43)46-25)20-23-13-9-7-10-14-23)36-32(42)28(21-24-15-11-8-12-16-24)38-34(44)47-35(2,3)4/h8,11-12,15-16,23,25-28,30,40H,5-7,9-10,13-14,17-22H2,1-4H3,(H,36,42)(H,37,41)(H,38,44)/t25?,26-,27-,28?,30+/m0/s1
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n/an/a 600n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003178
PNG
((diastereomer-1)[1-(3-Butyl-7-cyclohexylmethyl-6-h...)
Show SMILES CCCCC1COC(=O)CC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C35H53N3O9/c1-5-6-17-25-22-45-29(39)19-18-26(31(41)37-27(30(40)33(43)46-25)20-23-13-9-7-10-14-23)36-32(42)28(21-24-15-11-8-12-16-24)38-34(44)47-35(2,3)4/h8,11-12,15-16,23,25-28,30,40H,5-7,9-10,13-14,17-22H2,1-4H3,(H,36,42)(H,37,41)(H,38,44)/t25?,26-,27-,28?,30+/m0/s1
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n/an/a 600n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003186
PNG
(CHEMBL327710 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-25(20-22-13-8-5-9-14-22)29(40)34-23-15-16-26(37)33-17-10-18-43-30(41)27(38)24(35-28(23)39)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-25,27,38H,4,6-7,10-12,15-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
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n/an/a 610n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003179
PNG
((diastereomer-1)[1-(7-Cyclohexylmethyl-6-hydroxy-5...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C31H45N3O9/c1-31(2,3)43-30(40)34-24(19-21-12-8-5-9-13-21)28(38)32-22-14-15-25(35)41-16-17-42-29(39)26(36)23(33-27(22)37)18-20-10-6-4-7-11-20/h5,8-9,12-13,20,22-24,26,36H,4,6-7,10-11,14-19H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t22-,23-,24?,26+/m0/s1
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n/an/a 840n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003172
PNG
((diastereomer-1) {1-[6-Cyclohexylmethyl-10-(2,2-di...)
Show SMILES CC(C)(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C37H57N3O9/c1-36(2,3)22-26-18-13-19-30(41)47-23-29(33(44)38-27(31(42)34(45)48-26)20-24-14-9-7-10-15-24)39-32(43)28(21-25-16-11-8-12-17-25)40-35(46)49-37(4,5)6/h8,11-12,16-17,24,26-29,31,42H,7,9-10,13-15,18-23H2,1-6H3,(H,38,44)(H,39,43)(H,40,46)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 1.20E+3n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003172
PNG
((diastereomer-1) {1-[6-Cyclohexylmethyl-10-(2,2-di...)
Show SMILES CC(C)(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C37H57N3O9/c1-36(2,3)22-26-18-13-19-30(41)47-23-29(33(44)38-27(31(42)34(45)48-26)20-24-14-9-7-10-15-24)39-32(43)28(21-25-16-11-8-12-17-25)40-35(46)49-37(4,5)6/h8,11-12,16-17,24,26-29,31,42H,7,9-10,13-15,18-23H2,1-6H3,(H,38,44)(H,39,43)(H,40,46)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 1.20E+3n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003182
PNG
((diastereomer-1)[1-(8-Cyclohexylmethyl-7-hydroxy-6...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H47N3O9/c1-32(2,3)44-31(41)35-25(20-22-13-8-5-9-14-22)29(39)33-23-15-16-26(36)42-17-10-18-43-30(40)27(37)24(34-28(23)38)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-25,27,37H,4,6-7,10-12,15-20H2,1-3H3,(H,33,39)(H,34,38)(H,35,41)/t23-,24-,25?,27+/m0/s1
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n/an/a 1.80E+3n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003184
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H54N4O10/c1-36(2,3)50-35(46)39-28(21-25-12-8-5-9-13-25)32(43)38-29-23-48-30(41)15-14-26(22-40-16-18-47-19-17-40)49-34(45)31(42)27(37-33(29)44)20-24-10-6-4-7-11-24/h5,8-9,12-13,24,26-29,31,42H,4,6-7,10-11,14-23H2,1-3H3,(H,37,44)(H,38,43)(H,39,46)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 6.40E+3n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003184
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H54N4O10/c1-36(2,3)50-35(46)39-28(21-25-12-8-5-9-13-25)32(43)38-29-23-48-30(41)15-14-26(22-40-16-18-47-19-17-40)49-34(45)31(42)27(37-33(29)44)20-24-10-6-4-7-11-24/h5,8-9,12-13,24,26-29,31,42H,4,6-7,10-11,14-23H2,1-3H3,(H,37,44)(H,38,43)(H,39,46)/t26?,27-,28?,29-,31+/m0/s1
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n/an/a 6.40E+3n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50003180
PNG
((diastereomer-1) {1-[6-Cyclohexylmethyl-10-(2,2-di...)
Show SMILES CC(C)(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Show InChI InChI=1S/C36H55N3O9/c1-35(2,3)21-25-17-18-29(40)46-22-28(32(43)37-26(30(41)33(44)47-25)19-23-13-9-7-10-14-23)38-31(42)27(20-24-15-11-8-12-16-24)39-34(45)48-36(4,5)6/h8,11-12,15-16,23,25-28,30,41H,7,9-10,13-14,17-22H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t25?,26-,27?,28-,30+/m0/s1
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n/an/a>2.00E+4n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)

J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%