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Articleid 50029241

Compile data set for download or QSAR
Found 15 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))
BDBM50282605
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CSc2ccncc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C42H58N8O6S/c1-29(2)22-33(41(55)47-32(23-30-10-5-3-6-11-30)36(51)25-39(53)45-16-9-19-49-21-18-44-28-49)48-42(56)34(24-31-12-7-4-8-13-31)46-38(52)15-20-50-35-26-43-17-14-37(35)57-27-40(50)54/h4,7-8,12-14,17-18,21,26,28-30,32-34,36,51H,3,5-6,9-11,15-16,19-20,22-25,27H2,1-2H3,(H,45,53)(H,46,52)(H,47,55)(H,48,56)/t32-,33-,34-,36-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282598
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CSc2cnccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C42H58N8O6S/c1-29(2)22-33(41(55)47-32(23-30-10-5-3-6-11-30)36(51)25-39(53)45-16-9-19-49-21-18-44-28-49)48-42(56)34(24-31-12-7-4-8-13-31)46-38(52)15-20-50-35-14-17-43-26-37(35)57-27-40(50)54/h4,7-8,12-14,17-18,21,26,28-30,32-34,36,51H,3,5-6,9-11,15-16,19-20,22-25,27H2,1-2H3,(H,45,53)(H,46,52)(H,47,55)(H,48,56)/t32-,33-,34-,36-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282602
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CSc2ncccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C42H58N8O6S/c1-29(2)23-33(40(55)47-32(24-30-11-5-3-6-12-30)36(51)26-38(53)44-18-10-20-49-22-19-43-28-49)48-41(56)34(25-31-13-7-4-8-14-31)46-37(52)16-21-50-35-15-9-17-45-42(35)57-27-39(50)54/h4,7-9,13-15,17,19,22,28-30,32-34,36,51H,3,5-6,10-12,16,18,20-21,23-27H2,1-2H3,(H,44,53)(H,46,52)(H,47,55)(H,48,56)/t32-,33-,34-,36-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282606
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CS(=O)(=O)c2ccncc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C42H58N8O8S/c1-29(2)22-33(41(55)47-32(23-30-10-5-3-6-11-30)36(51)25-39(53)45-16-9-19-49-21-18-44-28-49)48-42(56)34(24-31-12-7-4-8-13-31)46-38(52)15-20-50-35-26-43-17-14-37(35)59(57,58)27-40(50)54/h4,7-8,12-14,17-18,21,26,28-30,32-34,36,51H,3,5-6,9-11,15-16,19-20,22-25,27H2,1-2H3,(H,45,53)(H,46,52)(H,47,55)(H,48,56)/t32-,33-,34-,36-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282607
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)CCNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C41H60N4O7S/c1-27(2)19-20-42-38(47)25-36(46)33(22-29-13-7-5-8-14-29)44-40(49)34(21-28(3)4)45-41(50)35(23-30-15-9-6-10-16-30)43-39(48)24-31-26-53(51,52)37-18-12-11-17-32(31)37/h6,9-12,15-18,27-29,31,33-36,46H,5,7-8,13-14,19-26H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t31?,33-,34-,35-,36-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282603
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C42H58N6O7S/c1-29(2)22-35(41(52)46-34(23-30-12-5-3-6-13-30)37(49)26-39(50)44-18-11-20-48-21-19-43-28-48)47-42(53)36(24-31-14-7-4-8-15-31)45-40(51)25-32-27-56(54,55)38-17-10-9-16-33(32)38/h4,7-10,14-17,19,21,28-30,32,34-37,49H,3,5-6,11-13,18,20,22-27H2,1-2H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t32?,34-,35-,36-,37-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282597
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN1C(=O)CSc2ccncc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C43H60N8O6S/c1-30(2)23-34(42(56)48-33(24-31-11-5-3-6-12-31)37(52)26-40(54)46-17-10-20-50-22-19-45-29-50)49-43(57)35(25-32-13-7-4-8-14-32)47-39(53)15-9-21-51-36-27-44-18-16-38(36)58-28-41(51)55/h4,7-8,13-14,16,18-19,22,27,29-31,33-35,37,52H,3,5-6,9-12,15,17,20-21,23-26,28H2,1-2H3,(H,46,54)(H,47,53)(H,48,56)(H,49,57)/t33-,34-,35-,37-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282601
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccncc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C42H58N8O7/c1-29(2)22-33(41(55)47-32(23-30-10-5-3-6-11-30)36(51)25-39(53)45-16-9-19-49-21-18-44-28-49)48-42(56)34(24-31-12-7-4-8-13-31)46-38(52)15-20-50-35-26-43-17-14-37(35)57-27-40(50)54/h4,7-8,12-14,17-18,21,26,28-30,32-34,36,51H,3,5-6,9-11,15-16,19-20,22-25,27H2,1-2H3,(H,45,53)(H,46,52)(H,47,55)(H,48,56)/t32-,33-,34-,36-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282604
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCc1cccnc1
Show InChI InChI=1S/C44H59N5O7S/c1-30(2)23-37(43(53)48-36(24-31-13-5-3-6-14-31)39(50)27-41(51)46-22-12-18-33-17-11-21-45-28-33)49-44(54)38(25-32-15-7-4-8-16-32)47-42(52)26-34-29-57(55,56)40-20-10-9-19-35(34)40/h4,7-11,15-17,19-21,28,30-31,34,36-39,50H,3,5-6,12-14,18,22-27,29H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t34?,36-,37-,38-,39-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282599
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCCn1ccnc1
Show InChI InChI=1S/C43H60N6O7S/c1-30(2)23-36(42(53)47-35(24-31-13-5-3-6-14-31)38(50)27-40(51)45-19-11-12-21-49-22-20-44-29-49)48-43(54)37(25-32-15-7-4-8-16-32)46-41(52)26-33-28-57(55,56)39-18-10-9-17-34(33)39/h4,7-10,15-18,20,22,29-31,33,35-38,50H,3,5-6,11-14,19,21,23-28H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33?,35-,36-,37-,38-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282610
PNG
((3S,4S)-5-Cyclohexyl-3-hydroxy-4-((S)-4-methyl-2-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CSc2ccncc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Show InChI InChI=1S/C41H56N8O6S/c1-28(2)20-32(40(54)46-31(21-29-10-5-3-6-11-29)35(50)23-37(51)44-15-9-18-48-19-17-43-27-48)47-41(55)33(22-30-12-7-4-8-13-30)45-38(52)25-49-34-24-42-16-14-36(34)56-26-39(49)53/h4,7-8,12-14,16-17,19,24,27-29,31-33,35,50H,3,5-6,9-11,15,18,20-23,25-26H2,1-2H3,(H,44,51)(H,45,52)(H,46,54)(H,47,55)/t31-,32-,33-,35-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282600
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCn1ccnc1
Show InChI InChI=1S/C41H56N6O7S/c1-28(2)21-34(40(51)45-33(22-29-11-5-3-6-12-29)36(48)25-38(49)43-18-20-47-19-17-42-27-47)46-41(52)35(23-30-13-7-4-8-14-30)44-39(50)24-31-26-55(53,54)37-16-10-9-15-32(31)37/h4,7-10,13-17,19,27-29,31,33-36,48H,3,5-6,11-12,18,20-26H2,1-2H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t31?,33-,34-,35-,36-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282596
PNG
(4-[(3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-di...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCC(O)=O
Show InChI InChI=1S/C40H56N4O9S/c1-26(2)20-32(39(50)43-31(21-27-12-5-3-6-13-27)34(45)24-36(46)41-19-11-18-38(48)49)44-40(51)33(22-28-14-7-4-8-15-28)42-37(47)23-29-25-54(52,53)35-17-10-9-16-30(29)35/h4,7-10,14-17,26-27,29,31-34,45H,3,5-6,11-13,18-25H2,1-2H3,(H,41,46)(H,42,47)(H,43,50)(H,44,51)(H,48,49)/t29?,31-,32-,33-,34-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282609
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCN(C)C
Show InChI InChI=1S/C41H61N5O7S/c1-28(2)22-34(40(50)44-33(23-29-14-7-5-8-15-29)36(47)26-38(48)42-20-13-21-46(3)4)45-41(51)35(24-30-16-9-6-10-17-30)43-39(49)25-31-27-54(52,53)37-19-12-11-18-32(31)37/h6,9-12,16-19,28-29,31,33-36,47H,5,7-8,13-15,20-27H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)/t31?,33-,34-,35-,36-/m0/s1
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Article
n/an/a 95n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50282608
PNG
((3S,4S)-5-Cyclohexyl-4-((S)-2-{(S)-2-[2-(1,1-dioxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C42H61N5O8S/c1-29(2)23-35(41(51)45-34(24-30-11-5-3-6-12-30)37(48)27-39(49)43-17-18-47-19-21-55-22-20-47)46-42(52)36(25-31-13-7-4-8-14-31)44-40(50)26-32-28-56(53,54)38-16-10-9-15-33(32)38/h4,7-10,13-16,29-30,32,34-37,48H,3,5-6,11-12,17-28H2,1-2H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t32?,34-,35-,36-,37-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 65.0


Bioorg Med Chem Lett 4: 1291-1296 (1994)


Article DOI: 10.1016/S0960-894X(01)80347-4
BindingDB Entry DOI: 10.7270/Q2C8297D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%