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PubMed code 1992113

Compile data set for download or QSAR
Found 10 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))
BDBM50010904
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(cn12)-c1cccnc1)C(C)C
Show InChI InChI=1S/C40H56N8O3/c1-5-7-20-43-39(50)31(27(3)4)23-36(49)34(22-28-14-9-8-10-15-28)45-40(51)32(21-29-16-11-18-41-24-29)37-46-47-38-33(13-6-2)44-35(26-48(37)38)30-17-12-19-42-25-30/h11-12,16-19,24-28,31-32,34,36,49H,5-10,13-15,20-23H2,1-4H3,(H,43,50)(H,45,51)
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n/an/a 0.200n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010905
PNG
(5-Cyclohexyl-2,2-difluoro-3-oxo-4-[2-(8-propyl-6-p...)
Show SMILES CCCc1nc(cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12)-c1cccnc1
Show InChI InChI=1S/C28H35F2N7O3/c1-3-9-20-26-36-35-23(37(26)17-22(33-20)19-12-8-13-31-16-19)15-24(38)34-21(14-18-10-6-5-7-11-18)25(39)28(29,30)27(40)32-4-2/h8,12-13,16-18,21H,3-7,9-11,14-15H2,1-2H3,(H,32,40)(H,34,38)
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n/an/a 1.40n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010906
PNG
(5-Cyclohexyl-2,2-difluoro-3-oxo-4-[2-(8-propyl-6-p...)
Show SMILES CCCc1nc(cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12)-c1cccnc1
Show InChI InChI=1S/C31H41F2N7O3/c1-4-9-23-29-39-38-26(40(29)19-25(36-23)22-12-8-14-34-18-22)17-27(41)37-24(16-21-10-6-5-7-11-21)28(42)31(32,33)30(43)35-15-13-20(2)3/h8,12,14,18-21,24H,4-7,9-11,13,15-17H2,1-3H3,(H,35,43)(H,37,41)
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n/an/a 1.60n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010903
PNG
(5-Cyclohexyl-2,2-difluoro-3-oxo-4-[2-(8-propyl-6-p...)
Show SMILES CCCc1nc(cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC(C)CC)nnc12)-c1cccnc1
Show InChI InChI=1S/C31H41F2N7O3/c1-4-10-23-29-39-38-26(40(29)19-25(36-23)22-13-9-14-34-18-22)16-27(41)37-24(15-21-11-7-6-8-12-21)28(42)31(32,33)30(43)35-17-20(3)5-2/h9,13-14,18-21,24H,4-8,10-12,15-17H2,1-3H3,(H,35,43)(H,37,41)
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n/an/a 1.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010898
PNG
(7-Cyclohexyl-3-hydroxy-4-[2-(8-isobutyl-6-phenyl-[...)
Show SMILES CC(C)CC(NC(=O)CC(O)C(CC(C)CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(=O)NCc1cccc(CN)c1
Show InChI InChI=1S/C51H69N9O4/c1-33(2)22-43-49-59-58-48(60(49)32-45(55-43)40-19-10-7-11-20-40)41(27-39-18-13-21-53-30-39)50(63)57-42(25-35(5)24-36-14-8-6-9-15-36)46(61)28-47(62)56-44(23-34(3)4)51(64)54-31-38-17-12-16-37(26-38)29-52/h7,10-13,16-21,26,30,32-36,41-42,44,46,61H,6,8-9,14-15,22-25,27-29,31,52H2,1-5H3,(H,54,64)(H,56,62)(H,57,63)
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n/an/a 1.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010901
PNG
(5-Cyclohexyl-2,2-difluoro-3-oxo-4-[2-(8-propyl-6-p...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCC(C)C)-c1cccnc1
Show InChI InChI=1S/C37H46F2N8O3/c1-4-10-29-34-46-45-33(47(34)23-31(43-29)27-14-9-17-41-22-27)28(19-26-13-8-16-40-21-26)35(49)44-30(20-25-11-6-5-7-12-25)32(48)37(38,39)36(50)42-18-15-24(2)3/h8-9,13-14,16-17,21-25,28,30H,4-7,10-12,15,18-20H2,1-3H3,(H,42,50)(H,44,49)
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n/an/a 1.80n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010902
PNG
(5-Cyclohexyl-2,2-difluoro-4-[2-(8-isobutyl-6-pheny...)
Show SMILES CC(C)CC(NC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H50F2N8O4/c1-25(2)19-31-37-49-48-34(50(37)24-33(45-31)28-15-9-6-10-16-28)22-35(51)46-30(21-27-13-7-5-8-14-27)36(52)40(41,42)39(54)47-32(20-26(3)4)38(53)44-23-29-17-11-12-18-43-29/h6,9-12,15-18,24-27,30,32H,5,7-8,13-14,19-23H2,1-4H3,(H,44,53)(H,46,51)(H,47,54)
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n/an/a 1.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50406420
PNG
(CHEMBL2115367)
Show SMILES CC(C)CC(NC(=O)CC(N)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C46H60N10O3/c1-30(2)22-39-44-55-54-43(56(44)29-41(51-39)34-17-9-6-10-18-34)36(24-33-16-13-20-48-27-33)45(58)53-38(25-32-14-7-5-8-15-32)37(47)26-42(57)52-40(23-31(3)4)46(59)50-28-35-19-11-12-21-49-35/h6,9-13,16-21,27,29-32,36-38,40H,5,7-8,14-15,22-26,28,47H2,1-4H3,(H,50,59)(H,52,57)(H,53,58)/t36-,37?,38-,40?/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50406421
PNG
(CHEMBL2115366)
Show SMILES CC(C)CC(NC(=O)CC(N)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C46H60N10O3/c1-30(2)22-39-44-55-54-43(56(44)29-41(51-39)34-17-9-6-10-18-34)36(24-33-16-13-20-48-27-33)45(58)53-38(25-32-14-7-5-8-15-32)37(47)26-42(57)52-40(23-31(3)4)46(59)50-28-35-19-11-12-21-49-35/h6,9-13,16-21,27,29-32,36-38,40H,5,7-8,14-15,22-26,28,47H2,1-4H3,(H,50,59)(H,52,57)(H,53,58)/t36-,37?,38-,40?/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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


(Homo sapiens (human))
BDBM50010907
PNG
(5-Cyclohexyl-2,2-difluoro-4-[2-(8-isobutyl-6-pheny...)
Show SMILES CC(C)CCNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C33H44F2N6O3/c1-21(2)15-16-36-32(44)33(34,35)30(43)25(18-23-11-7-5-8-12-23)38-29(42)19-28-39-40-31-26(17-22(3)4)37-27(20-41(28)31)24-13-9-6-10-14-24/h6,9-10,13-14,20-23,25H,5,7-8,11-12,15-19H2,1-4H3,(H,36,44)(H,38,42)
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n/an/a 38n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


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