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PubMed code 1495010

Compile data set for download or QSAR
Found 19 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))
BDBM50004404
PNG
(CHEMBL317370 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1C[N+]2([O-])CCC1CC2
Show InChI InChI=1S/C39H59N7O9S/c1-39(2,3)55-38(51)45-31(19-27-12-8-5-9-13-27)36(49)44-32(20-29-21-40-25-41-29)37(50)43-30(18-26-10-6-4-7-11-26)34(47)23-56(53,54)24-35(48)42-33-22-46(52)16-14-28(33)15-17-46/h5,8-9,12-13,21,25-26,28,30-34,47H,4,6-7,10-11,14-20,22-24H2,1-3H3,(H,40,41)(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t28?,30-,31-,32-,33?,34-,46?/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004400
PNG
(CHEMBL93418 | N-[1-{1-Cyclohexylmethyl-2-hydroxy-3...)
Show SMILES CC(C)(C)S(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C37H58N6O9S2/c1-37(2,3)54(50,51)33(21-28-12-8-5-9-13-28)36(47)42-31(22-29-23-38-26-40-29)35(46)41-30(20-27-10-6-4-7-11-27)32(44)24-53(48,49)25-34(45)39-14-15-43-16-18-52-19-17-43/h5,8-9,12-13,23,26-27,30-33,44H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,38,40)(H,39,45)(H,41,46)(H,42,47)/t30-,31-,32-,33-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004399
PNG
(CHEMBL92384 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C38H59N7O9S/c1-38(2,3)54-37(50)44-31(21-28-12-8-5-9-13-28)35(48)43-32(22-29-23-39-26-41-29)36(49)42-30(20-27-10-6-4-7-11-27)33(46)24-55(51,52)25-34(47)40-14-15-45-16-18-53-19-17-45/h5,8-9,12-13,23,26-27,30-33,46H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,39,41)(H,40,47)(H,42,49)(H,43,48)(H,44,50)/t30-,31-,32-,33-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004411
PNG
(CHEMBL96127 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C38H59N7O8S/c1-38(2,3)53-37(50)44-31(21-28-12-8-5-9-13-28)35(48)43-32(22-29-23-39-26-41-29)36(49)42-30(20-27-10-6-4-7-11-27)33(46)24-54(51)25-34(47)40-14-15-45-16-18-52-19-17-45/h5,8-9,12-13,23,26-27,30-33,46H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,39,41)(H,40,47)(H,42,49)(H,43,48)(H,44,50)/t30-,31-,32-,33-,54?/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004409
PNG
(CHEMBL320686 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCN(CC1)C(=O)CS(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H57N7O8S/c1-37(2,3)52-36(49)42-30(20-27-13-9-6-10-14-27)34(47)41-31(21-28-22-38-25-39-28)35(48)40-29(19-26-11-7-5-8-12-26)32(45)23-53(50,51)24-33(46)44-17-15-43(4)16-18-44/h6,9-10,13-14,22,25-26,29-32,45H,5,7-8,11-12,15-21,23-24H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t29-,30-,31-,32-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004398
PNG
(CHEMBL405140 | {1-[1-{3-[(1-Aza-bicyclo[2.2.2]oct-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C39H59N7O6S/c1-39(2,3)52-38(51)45-31(19-27-12-8-5-9-13-27)36(49)44-32(20-29-21-40-25-41-29)37(50)43-30(18-26-10-6-4-7-11-26)34(47)23-53-24-35(48)42-33-22-46-16-14-28(33)15-17-46/h5,8-9,12-13,21,25-26,28,30-34,47H,4,6-7,10-11,14-20,22-24H2,1-3H3,(H,40,41)(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t30-,31-,32-,33?,34-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004405
PNG
(CHEMBL91839 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CN1CCN(CC1)C(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H57N7O6S/c1-37(2,3)50-36(49)42-30(20-27-13-9-6-10-14-27)34(47)41-31(21-28-22-38-25-39-28)35(48)40-29(19-26-11-7-5-8-12-26)32(45)23-51-24-33(46)44-17-15-43(4)16-18-44/h6,9-10,13-14,22,25-26,29-32,45H,5,7-8,11-12,15-21,23-24H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t29-,30-,31-,32-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004413
PNG
(CHEMBL433291 | tert-butyl 3-[1-(1-cyclohexylmethyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
Show InChI InChI=1S/C38H52N10O5S/c1-38(2,3)53-37(52)44-31(21-28-12-8-5-9-13-28)34(50)43-32(22-29-23-40-25-41-29)35(51)42-30(20-27-10-6-4-7-11-27)33(49)24-54-36-45-46-47-48(36)19-16-26-14-17-39-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,49H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,40,41)(H,42,51)(H,43,50)(H,44,52)/t30-,31-,32-,33-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004402
PNG
(CHEMBL420633 | {1-[1-{3-[(1-Benzyl-piperidin-4-ylc...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C44H63N7O8S/c1-44(2,3)59-43(56)50-37(24-32-15-9-5-10-16-32)41(54)49-38(25-35-26-45-30-46-35)42(55)48-36(23-31-13-7-4-8-14-31)39(52)28-60(57,58)29-40(53)47-34-19-21-51(22-20-34)27-33-17-11-6-12-18-33/h5-6,9-12,15-18,26,30-31,34,36-39,52H,4,7-8,13-14,19-25,27-29H2,1-3H3,(H,45,46)(H,47,53)(H,48,55)(H,49,54)(H,50,56)/t36-,37-,38-,39-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004415
PNG
(CHEMBL323104 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C38H59N7O7S/c1-38(2,3)52-37(50)44-31(21-28-12-8-5-9-13-28)35(48)43-32(22-29-23-39-26-41-29)36(49)42-30(20-27-10-6-4-7-11-27)33(46)24-53-25-34(47)40-14-15-45-16-18-51-19-17-45/h5,8-9,12-13,23,26-27,30-33,46H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,39,41)(H,40,47)(H,42,49)(H,43,48)(H,44,50)/t30-,31-,32-,33-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004403
PNG
(CHEMBL320685 | {3-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CCOC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H51N5O7S/c1-5-45-30(41)21-47-20-29(40)26(16-23-12-8-6-9-13-23)37-32(43)28(18-25-19-35-22-36-25)38-31(42)27(17-24-14-10-7-11-15-24)39-33(44)46-34(2,3)4/h7,10-11,14-15,19,22-23,26-29,40H,5-6,8-9,12-13,16-18,20-21H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,44)/t26-,27-,28-,29-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004408
PNG
(CHEMBL96203 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)CC(SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C42H67N7O7S/c1-29(2)22-37(40(53)44-16-17-49-18-20-55-21-19-49)57-27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)56-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004406
PNG
(CHEMBL94596 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H67N7O9S/c1-29(2)22-37(40(53)44-16-17-49-18-20-57-21-19-49)59(55,56)27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)58-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004410
PNG
(CHEMBL439774 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H67N7O8S/c1-29(2)22-37(40(53)44-16-17-49-18-20-56-21-19-49)58(55)27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)57-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?,58?/m0/s1
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n/an/a 88n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004397
PNG
(CHEMBL330538 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCc1ccncc1
Show InChI InChI=1S/C38H53N7O6S/c1-38(2,3)51-37(50)45-31(19-27-12-8-5-9-13-27)35(48)44-32(20-29-22-40-25-42-29)36(49)43-30(18-26-10-6-4-7-11-26)33(46)23-52-24-34(47)41-21-28-14-16-39-17-15-28/h5,8-9,12-17,22,25-26,30-33,46H,4,6-7,10-11,18-21,23-24H2,1-3H3,(H,40,42)(H,41,47)(H,43,49)(H,44,48)(H,45,50)/t30-,31-,32-,33-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004414
PNG
(CHEMBL96867 | {1-[1-{1-Cyclohexylmethyl-3-[(2-dime...)
Show SMILES CN(C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H57N7O6S/c1-36(2,3)49-35(48)42-29(19-26-14-10-7-11-15-26)33(46)41-30(20-27-21-37-24-39-27)34(47)40-28(18-25-12-8-6-9-13-25)31(44)22-50-23-32(45)38-16-17-43(4)5/h7,10-11,14-15,21,24-25,28-31,44H,6,8-9,12-13,16-20,22-23H2,1-5H3,(H,37,39)(H,38,45)(H,40,47)(H,41,46)(H,42,48)/t28-,29-,30-,31-/m0/s1
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n/an/a 161n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004412
PNG
(2-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propi...)
Show SMILES CCOC(=O)[C@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C38H59N5O7S/c1-7-49-36(47)33(18-25(2)3)51-23-32(44)29(19-26-14-10-8-11-15-26)41-35(46)31(21-28-22-39-24-40-28)42-34(45)30(20-27-16-12-9-13-17-27)43-37(48)50-38(4,5)6/h9,12-13,16-17,22,24-26,29-33,44H,7-8,10-11,14-15,18-21,23H2,1-6H3,(H,39,40)(H,41,46)(H,42,45)(H,43,48)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 288n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004401
PNG
(2-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propi...)
Show SMILES CCOC(=O)[C@@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C38H59N5O7S/c1-7-49-36(47)33(18-25(2)3)51-23-32(44)29(19-26-14-10-8-11-15-26)41-35(46)31(21-28-22-39-24-40-28)42-34(45)30(20-27-16-12-9-13-17-27)43-37(48)50-38(4,5)6/h9,12-13,16-17,22,24-26,29-33,44H,7-8,10-11,14-15,18-21,23H2,1-6H3,(H,39,40)(H,41,46)(H,42,45)(H,43,48)/t29-,30-,31-,32-,33+/m0/s1
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n/an/a 305n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004407
PNG
(CHEMBL319378 | {3-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(O)=O
Show InChI InChI=1S/C32H47N5O7S/c1-32(2,3)44-31(43)37-25(15-22-12-8-5-9-13-22)29(41)36-26(16-23-17-33-20-34-23)30(42)35-24(14-21-10-6-4-7-11-21)27(38)18-45-19-28(39)40/h5,8-9,12-13,17,20-21,24-27,38H,4,6-7,10-11,14-16,18-19H2,1-3H3,(H,33,34)(H,35,42)(H,36,41)(H,37,43)(H,39,40)/t24-,25-,26-,27-/m0/s1
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n/an/a 904n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%