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PubMed code 1597860

Compile data set for download or QSAR
Found 24 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))
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 Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006421
PNG
(CHEMBL67542 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES Cn1nnnc1SC[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/C32H47N9O5S/c1-32(2,3)46-31(45)37-25(16-22-13-9-6-10-14-22)28(43)36-26(17-23-18-33-20-34-23)29(44)35-24(15-21-11-7-5-8-12-21)27(42)19-47-30-38-39-40-41(30)4/h6,9-10,13-14,18,20-21,24-27,42H,5,7-8,11-12,15-17,19H2,1-4H3,(H,33,34)(H,35,44)(H,36,43)(H,37,45)/t24-,25-,26-,27-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006418
PNG
(CHEMBL67431 | {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)CSc1nnnn1CCc1ccc(O)cc1
Show InChI InChI=1S/C39H53N9O6S/c1-39(2,3)54-38(53)44-32(21-28-12-8-5-9-13-28)35(51)43-33(22-29-23-40-25-41-29)36(52)42-31(20-27-10-6-4-7-11-27)34(50)24-55-37-45-46-47-48(37)19-18-26-14-16-30(49)17-15-26/h5,8-9,12-17,23,25,27,31-34,49-50H,4,6-7,10-11,18-22,24H2,1-3H3,(H,40,41)(H,42,52)(H,43,51)(H,44,53)/t31-,32-,33-,34-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006440
PNG
(CHEMBL67500 | {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)c1nnnn1CCc1cc[n+]([O-])cc1
Show InChI InChI=1S/C38H52N10O8S/c1-38(2,3)56-37(52)43-31(21-28-12-8-5-9-13-28)34(50)42-32(22-29-23-39-25-40-29)35(51)41-30(20-27-10-6-4-7-11-27)33(49)24-57(54,55)36-44-45-46-48(36)19-16-26-14-17-47(53)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,39,40)(H,41,51)(H,42,50)(H,43,52)/t30-,31-,32-,33-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006431
PNG
(CHEMBL304121 | {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)CSc1nnnn1CCN1CCOCC1
Show InChI InChI=1S/C37H56N10O6S/c1-37(2,3)53-36(51)42-30(21-27-12-8-5-9-13-27)33(49)41-31(22-28-23-38-25-39-28)34(50)40-29(20-26-10-6-4-7-11-26)32(48)24-54-35-43-44-45-47(35)15-14-46-16-18-52-19-17-46/h5,8-9,12-13,23,25-26,29-32,48H,4,6-7,10-11,14-22,24H2,1-3H3,(H,38,39)(H,40,50)(H,41,49)(H,42,51)/t29-,30-,31-,32-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006438
PNG
(CHEMBL305761 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES Cn1c(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nnc1C(F)(F)F
Show InChI InChI=1S/C34H47F3N8O5S/c1-33(2,3)50-32(49)42-25(16-22-13-9-6-10-14-22)28(47)41-26(17-23-18-38-20-39-23)29(48)40-24(15-21-11-7-5-8-12-21)27(46)19-51-31-44-43-30(45(31)4)34(35,36)37/h6,9-10,13-14,18,20-21,24-27,46H,5,7-8,11-12,15-17,19H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t24-,25-,26-,27-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006429
PNG
(CHEMBL302984 | {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)CSc1nnc(n1CCc1ccncc1)C(F)(F)F
Show InChI InChI=1S/C40H52F3N9O5S/c1-39(2,3)57-38(56)49-31(21-28-12-8-5-9-13-28)34(54)48-32(22-29-23-45-25-46-29)35(55)47-30(20-27-10-6-4-7-11-27)33(53)24-58-37-51-50-36(40(41,42)43)52(37)19-16-26-14-17-44-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,53H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,45,46)(H,47,55)(H,48,54)(H,49,56)/t30-,31-,32-,33-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006436
PNG
(CHEMBL66684 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES Cn1cnnc1SC[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/C33H48N8O5S/c1-33(2,3)46-32(45)39-26(16-23-13-9-6-10-14-23)29(43)38-27(17-24-18-34-20-35-24)30(44)37-25(15-22-11-7-5-8-12-22)28(42)19-47-31-40-36-21-41(31)4/h6,9-10,13-14,18,20-22,25-28,42H,5,7-8,11-12,15-17,19H2,1-4H3,(H,34,35)(H,37,44)(H,38,43)(H,39,45)/t25-,26-,27-,28-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006433
PNG
(CHEMBL406475 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES Cn1ccnc1SC[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/C34H49N7O5S/c1-34(2,3)46-33(45)40-27(18-24-13-9-6-10-14-24)30(43)39-28(19-25-20-35-22-37-25)31(44)38-26(17-23-11-7-5-8-12-23)29(42)21-47-32-36-15-16-41(32)4/h6,9-10,13-16,20,22-23,26-29,42H,5,7-8,11-12,17-19,21H2,1-4H3,(H,35,37)(H,38,44)(H,39,43)(H,40,45)/t26-,27-,28-,29-/m0/s1
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n/an/a 124n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006430
PNG
(CHEMBL65206 | {1-[1-{1-Cyclohexylmethyl-3-[1-(2-di...)
Show SMILES CN(C)CCn1nnnc1SC[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/C35H54N10O5S/c1-35(2,3)50-34(49)40-28(19-25-14-10-7-11-15-25)31(47)39-29(20-26-21-36-23-37-26)32(48)38-27(18-24-12-8-6-9-13-24)30(46)22-51-33-41-42-43-45(33)17-16-44(4)5/h7,10-11,14-15,21,23-24,27-30,46H,6,8-9,12-13,16-20,22H2,1-5H3,(H,36,37)(H,38,48)(H,39,47)(H,40,49)/t27-,28-,29-,30-/m0/s1
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n/an/a 145n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006425
PNG
(CHEMBL303322 | {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)CSc1ccccn1
Show InChI InChI=1S/C35H48N6O5S/c1-35(2,3)46-34(45)41-28(19-25-14-8-5-9-15-25)32(43)40-29(20-26-21-36-23-38-26)33(44)39-27(18-24-12-6-4-7-13-24)30(42)22-47-31-16-10-11-17-37-31/h5,8-11,14-17,21,23-24,27-30,42H,4,6-7,12-13,18-20,22H2,1-3H3,(H,36,38)(H,39,44)(H,40,43)(H,41,45)/t27-,28-,29-,30-/m0/s1
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n/an/a 198n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006437
PNG
(CHEMBL63965 | {1-[1-[3-(4-Allyl-5-trifluoromethyl-...)
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)CSc1nnc(n1CC=C)C(F)(F)F
Show InChI InChI=1S/C36H49F3N8O5S/c1-5-16-47-32(36(37,38)39)45-46-33(47)53-21-29(48)26(17-23-12-8-6-9-13-23)42-31(50)28(19-25-20-40-22-41-25)43-30(49)27(18-24-14-10-7-11-15-24)44-34(51)52-35(2,3)4/h5,7,10-11,14-15,20,22-23,26-29,48H,1,6,8-9,12-13,16-19,21H2,2-4H3,(H,40,41)(H,42,50)(H,43,49)(H,44,51)/t26-,27-,28-,29-/m0/s1
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n/an/a 206n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006419
PNG
((5-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-prop...)
Show SMILES CCOC(=O)Cn1nnnc1SC[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/C35H51N9O7S/c1-5-50-30(46)20-44-33(41-42-43-44)52-21-29(45)26(16-23-12-8-6-9-13-23)38-32(48)28(18-25-19-36-22-37-25)39-31(47)27(17-24-14-10-7-11-15-24)40-34(49)51-35(2,3)4/h7,10-11,14-15,19,22-23,26-29,45H,5-6,8-9,12-13,16-18,20-21H2,1-4H3,(H,36,37)(H,38,48)(H,39,47)(H,40,49)/t26-,27-,28-,29-/m0/s1
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n/an/a 207n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006427
PNG
(CHEMBL68229 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES Cc1ccnc(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
Show InChI InChI=1S/C35H49N7O5S/c1-23-15-16-37-33(39-23)48-21-30(43)27(17-24-11-7-5-8-12-24)40-32(45)29(19-26-20-36-22-38-26)41-31(44)28(18-25-13-9-6-10-14-25)42-34(46)47-35(2,3)4/h6,9-10,13-16,20,22,24,27-30,43H,5,7-8,11-12,17-19,21H2,1-4H3,(H,36,38)(H,40,45)(H,41,44)(H,42,46)/t27-,28-,29-,30-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006422
PNG
(CHEMBL309127 | {1-[1-(1-Cyclohexylmethyl-3-cyclohe...)
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)CSC1CCCCC1
Show InChI InChI=1S/C36H55N5O5S/c1-36(2,3)46-35(45)41-30(20-26-15-9-5-10-16-26)33(43)40-31(21-27-22-37-24-38-27)34(44)39-29(19-25-13-7-4-8-14-25)32(42)23-47-28-17-11-6-12-18-28/h5,9-10,15-16,22,24-25,28-32,42H,4,6-8,11-14,17-21,23H2,1-3H3,(H,37,38)(H,39,44)(H,40,43)(H,41,45)/t29-,30-,31-,32-/m0/s1
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n/an/a 289n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006428
PNG
(CHEMBL68464 | {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)CSc1nnnn1CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C39H59N11O7S/c1-39(2,3)57-38(55)45-31(21-28-12-8-5-9-13-28)35(53)44-32(22-29-23-40-26-42-29)36(54)43-30(20-27-10-6-4-7-11-27)33(51)25-58-37-46-47-48-50(37)24-34(52)41-14-15-49-16-18-56-19-17-49/h5,8-9,12-13,23,26-27,30-33,51H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,40,42)(H,41,52)(H,43,54)(H,44,53)(H,45,55)/t30-,31-,32-,33-/m0/s1
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n/an/a 314n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006439
PNG
(CHEMBL309128 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCN(CC1)C(=O)Cn1nnnc1SC[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/C38H57N11O6S/c1-38(2,3)55-37(54)43-30(20-27-13-9-6-10-14-27)34(52)42-31(21-28-22-39-25-40-28)35(53)41-29(19-26-11-7-5-8-12-26)32(50)24-56-36-44-45-46-49(36)23-33(51)48-17-15-47(4)16-18-48/h6,9-10,13-14,22,25-26,29-32,50H,5,7-8,11-12,15-21,23-24H2,1-4H3,(H,39,40)(H,41,53)(H,42,52)(H,43,54)/t29-,30-,31-,32-/m0/s1
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n/an/a 359n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006424
PNG
(CHEMBL63434 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES Cn1nc(nc1SC[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(F)(F)F
Show InChI InChI=1S/C34H47F3N8O5S/c1-33(2,3)50-32(49)42-25(16-22-13-9-6-10-14-22)28(47)41-26(17-23-18-38-20-39-23)29(48)40-24(15-21-11-7-5-8-12-21)27(46)19-51-31-43-30(34(35,36)37)44-45(31)4/h6,9-10,13-14,18,20-21,24-27,46H,5,7-8,11-12,15-17,19H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t24-,25-,26-,27-/m0/s1
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n/an/a 392n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006435
PNG
((5-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-prop...)
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)CSc1nnnn1CC(O)=O
Show InChI InChI=1S/C33H47N9O7S/c1-33(2,3)49-32(48)38-25(15-22-12-8-5-9-13-22)29(46)37-26(16-23-17-34-20-35-23)30(47)36-24(14-21-10-6-4-7-11-21)27(43)19-50-31-39-40-41-42(31)18-28(44)45/h5,8-9,12-13,17,20-21,24-27,43H,4,6-7,10-11,14-16,18-19H2,1-3H3,(H,34,35)(H,36,47)(H,37,46)(H,38,48)(H,44,45)/t24-,25-,26-,27-/m0/s1
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n/an/a 396n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006432
PNG
(CHEMBL308658 | {1-[1-[3-(1-Carbamoylmethyl-1H-tetr...)
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)CSc1nnnn1CC(N)=O
Show InChI InChI=1S/C33H48N10O6S/c1-33(2,3)49-32(48)39-25(15-22-12-8-5-9-13-22)29(46)38-26(16-23-17-35-20-36-23)30(47)37-24(14-21-10-6-4-7-11-21)27(44)19-50-31-40-41-42-43(31)18-28(34)45/h5,8-9,12-13,17,20-21,24-27,44H,4,6-7,10-11,14-16,18-19H2,1-3H3,(H2,34,45)(H,35,36)(H,37,47)(H,38,46)(H,39,48)/t24-,25-,26-,27-/m0/s1
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n/an/a 448n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006434
PNG
(4-[2-(5-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl...)
Show SMILES C[n+]1ccc(CCn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C39H54N10O5S/c1-39(2,3)54-38(53)44-32(22-29-13-9-6-10-14-29)35(51)43-33(23-30-24-40-26-41-30)36(52)42-31(21-28-11-7-5-8-12-28)34(50)25-55-37-45-46-47-49(37)20-17-27-15-18-48(4)19-16-27/h6,9-10,13-16,18-19,24,26,28,31-34,50H,5,7-8,11-12,17,20-23,25H2,1-4H3,(H3-,40,41,42,43,44,51,52,53)/p+1/t31-,32-,33-,34-/m0/s1
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n/an/a 678n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006420
PNG
(CHEMBL63826 | {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)CSc1ncc2ccccn12
Show InChI InChI=1S/C37H49N7O5S/c1-37(2,3)49-36(48)43-30(19-26-14-8-5-9-15-26)33(46)42-31(20-27-21-38-24-40-27)34(47)41-29(18-25-12-6-4-7-13-25)32(45)23-50-35-39-22-28-16-10-11-17-44(28)35/h5,8-11,14-17,21-22,24-25,29-32,45H,4,6-7,12-13,18-20,23H2,1-3H3,(H,38,40)(H,41,47)(H,42,46)(H,43,48)/t29-,30-,31-,32-/m0/s1
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n/an/a 708n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006423
PNG
(CHEMBL303699 | {1-[1-(1-Cyclohexylmethyl-3-{1-[(2-...)
Show SMILES CN(C)CCNC(=O)Cn1nnnc1SC[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/C37H57N11O6S/c1-37(2,3)54-36(53)43-29(19-26-14-10-7-11-15-26)33(51)42-30(20-27-21-38-24-40-27)34(52)41-28(18-25-12-8-6-9-13-25)31(49)23-55-35-44-45-46-48(35)22-32(50)39-16-17-47(4)5/h7,10-11,14-15,21,24-25,28-31,49H,6,8-9,12-13,16-20,22-23H2,1-5H3,(H,38,40)(H,39,50)(H,41,52)(H,42,51)(H,43,53)/t28-,29-,30-,31-/m0/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50006426
PNG
(CHEMBL302255 | {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)CSc1nnc(Nc2ccccc2)s1
Show InChI InChI=1S/C38H50N8O5S2/c1-38(2,3)51-36(50)44-30(20-26-15-9-5-10-16-26)33(48)43-31(21-28-22-39-24-40-28)34(49)42-29(19-25-13-7-4-8-14-25)32(47)23-52-37-46-45-35(53-37)41-27-17-11-6-12-18-27/h5-6,9-12,15-18,22,24-25,29-32,47H,4,7-8,13-14,19-21,23H2,1-3H3,(H,39,40)(H,41,45)(H,42,49)(H,43,48)(H,44,50)/t29-,30-,31-,32-/m0/s1
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n/an/a 3.31E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


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