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PubMed code 1995887

Compile data set for download or QSAR
Found 14 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))
BDBM50011341
PNG
(2-Amino-5-[2-(1-{[1-[1-cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)CCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCC(N)C(O)=O)C(C)C
Show InChI InChI=1S/C46H72N8O8/c1-29(2)20-21-49-42(57)34(30(3)4)26-40(55)36(23-31-13-8-6-9-14-31)51-44(59)39(25-33-27-48-28-50-33)53(5)45(60)37(24-32-15-10-7-11-16-32)52-43(58)38-17-12-22-54(38)41(56)19-18-35(47)46(61)62/h7,10-11,15-16,27-31,34-40,55H,6,8-9,12-14,17-26,47H2,1-5H3,(H,48,50)(H,49,57)(H,51,59)(H,52,58)(H,61,62)
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n/an/a 0.280n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011339
PNG
(2-Amino-5-[2-(1-{[1-(1-cyclohexylmethyl-2-hydroxy-...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCC(N)C(O)=O)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C53H78N10O9/c1-6-34(4)47(51(69)57-31-37-20-13-14-24-56-37)61-48(66)39(33(2)3)29-45(64)41(26-35-16-9-7-10-17-35)59-50(68)44(28-38-30-55-32-58-38)62(5)52(70)42(27-36-18-11-8-12-19-36)60-49(67)43-21-15-25-63(43)46(65)23-22-40(54)53(71)72/h8,11-14,18-20,24,30,32-35,39-45,47,64H,6-7,9-10,15-17,21-23,25-29,31,54H2,1-5H3,(H,55,58)(H,57,69)(H,59,68)(H,60,67)(H,61,66)(H,71,72)
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n/an/a 0.290n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011347
PNG
(5-[2-{[2-(3-Amino-3-methyl-butyrylamino)-3-phenyl-...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C48H73N9O6/c1-8-32(4)43(46(62)52-29-35-21-15-16-22-51-35)56-44(60)37(31(2)3)26-41(58)38(23-33-17-11-9-12-18-33)55-45(61)40(25-36-28-50-30-53-36)57(7)47(63)39(24-34-19-13-10-14-20-34)54-42(59)27-48(5,6)49/h10,13-16,19-22,28,30-33,37-41,43,58H,8-9,11-12,17-18,23-27,29,49H2,1-7H3,(H,50,53)(H,52,62)(H,54,59)(H,55,61)(H,56,60)
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n/an/a 0.290n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50406474
PNG
(CHEMBL2028945)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS([O-])(=O)=O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C56H86N10O12S/c1-9-39(6)51(55(73)58-35-42-22-17-18-27-66(42)75)62-52(70)43(38(4)5)33-48(67)44(30-37(2)3)60-54(72)47(32-41-34-57-36-59-41)64(8)56(74)45(31-40-20-13-12-14-21-40)61-53(71)46-23-19-26-65(46)50(69)25-16-11-10-15-24-49(68)63(7)28-29-79(76,77)78/h12-14,17-18,20-22,27,34,36-39,43-48,51,67H,9-11,15-16,19,23-26,28-33,35H2,1-8H3,(H,57,59)(H,58,73)(H,60,72)(H,61,71)(H,62,70)(H,76,77,78)/p-1/t39-,43-,44-,45-,46-,47-,48?,51-/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011342
PNG
(2-Amino-5-[2-(1-{[1-(1-cyclohexylmethyl-2-hydroxy-...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCC(N)C(O)=O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C53H78N10O10/c1-6-34(4)47(51(69)56-31-38-20-13-14-25-63(38)73)60-48(66)39(33(2)3)29-45(64)41(26-35-16-9-7-10-17-35)58-50(68)44(28-37-30-55-32-57-37)61(5)52(70)42(27-36-18-11-8-12-19-36)59-49(67)43-21-15-24-62(43)46(65)23-22-40(54)53(71)72/h8,11-14,18-20,25,30,32-35,39-45,47,64H,6-7,9-10,15-17,21-24,26-29,31,54H2,1-5H3,(H,55,57)(H,56,69)(H,58,68)(H,59,67)(H,60,66)(H,71,72)
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n/an/a 0.320n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011337
PNG
(5-[2-{[2-(3-Amino-3-methyl-butyrylamino)-3-phenyl-...)
Show SMILES CC(C)CCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C
Show InChI InChI=1S/C41H67N7O5/c1-27(2)18-19-44-38(51)32(28(3)4)23-36(49)33(20-29-14-10-8-11-15-29)47-39(52)35(22-31-25-43-26-45-31)48(7)40(53)34(21-30-16-12-9-13-17-30)46-37(50)24-41(5,6)42/h9,12-13,16-17,25-29,32-36,49H,8,10-11,14-15,18-24,42H2,1-7H3,(H,43,45)(H,44,51)(H,46,50)(H,47,52)
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n/an/a 0.410n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011348
PNG
(5-[2-{[2-(3-Amino-3-methyl-butyrylamino)-3-phenyl-...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C48H73N9O7/c1-8-32(4)43(46(62)51-29-36-21-15-16-22-57(36)64)55-44(60)37(31(2)3)26-41(58)38(23-33-17-11-9-12-18-33)54-45(61)40(25-35-28-50-30-52-35)56(7)47(63)39(24-34-19-13-10-14-20-34)53-42(59)27-48(5,6)49/h10,13-16,19-22,28,30-33,37-41,43,58H,8-9,11-12,17-18,23-27,29,49H2,1-7H3,(H,50,52)(H,51,62)(H,53,59)(H,54,61)(H,55,60)
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n/an/a 0.430n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011345
PNG
(CHEMBL160448 | Phosphoric acid mono-{4-[2-(1-{[1-(...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCCOP(O)(O)=O)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C49H74N9O11P/c1-8-33(6)44(48(64)52-29-35-18-12-13-21-51-35)56-45(61)37(32(4)5)27-42(59)38(24-31(2)3)54-47(63)41(26-36-28-50-30-53-36)57(7)49(65)39(25-34-16-10-9-11-17-34)55-46(62)40-19-14-22-58(40)43(60)20-15-23-69-70(66,67)68/h9-13,16-18,21,28,30-33,37-42,44,59H,8,14-15,19-20,22-27,29H2,1-7H3,(H,50,53)(H,52,64)(H,54,63)(H,55,62)(H,56,61)(H2,66,67,68)
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n/an/a 0.450n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011343
PNG
(CHEMBL383792 | Sodium; 2-{[7-(1-{[1-(2-hydroxy-1-i...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS([O-])(=O)=O)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C51H79N9O10S/c1-9-36(6)47(50(66)54-32-38-21-17-18-24-53-38)58-48(64)40(35(4)5)30-44(61)41(27-34(2)3)57-49(65)43(29-39-31-52-33-55-39)60(8)51(67)42(28-37-19-13-12-14-20-37)56-45(62)22-15-10-11-16-23-46(63)59(7)25-26-71(68,69)70/h12-14,17-21,24,31,33-36,40-44,47,61H,9-11,15-16,22-23,25-30,32H2,1-8H3,(H,52,55)(H,54,66)(H,56,62)(H,57,65)(H,58,64)(H,68,69,70)/p-1
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n/an/a 0.660n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011346
PNG
(CHEMBL437871 | Sodium; 2-{[7-(1-{[1-(2-hydroxy-1-i...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS([O-])(=O)=O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C51H79N9O11S/c1-9-36(6)47(50(66)53-32-39-21-17-18-24-60(39)68)57-48(64)40(35(4)5)30-44(61)41(27-34(2)3)56-49(65)43(29-38-31-52-33-54-38)59(8)51(67)42(28-37-19-13-12-14-20-37)55-45(62)22-15-10-11-16-23-46(63)58(7)25-26-72(69,70)71/h12-14,17-21,24,31,33-36,40-44,47,61H,9-11,15-16,22-23,25-30,32H2,1-8H3,(H,52,54)(H,53,66)(H,55,62)(H,56,65)(H,57,64)(H,69,70,71)/p-1
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n/an/a 1.20n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50011350
PNG
(CHEMBL160428 | Phosphoric acid mono-{2-[2-(1-{[1-(...)
Show SMILES CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)COP(O)(O)=O)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C47H70N9O11P/c1-8-31(6)42(46(62)50-26-33-17-12-13-19-49-33)54-43(59)35(30(4)5)24-40(57)36(21-29(2)3)52-45(61)39(23-34-25-48-28-51-34)55(7)47(63)37(22-32-15-10-9-11-16-32)53-44(60)38-18-14-20-56(38)41(58)27-67-68(64,65)66/h9-13,15-17,19,25,28-31,35-40,42,57H,8,14,18,20-24,26-27H2,1-7H3,(H,48,51)(H,50,62)(H,52,61)(H,53,60)(H,54,59)(H2,64,65,66)
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n/an/a 1.60n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50406476
PNG
(CHEMBL2028948)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS([O-])(=O)=O)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C56H86N10O11S/c1-9-39(6)51(55(73)59-35-41-22-17-18-26-58-41)63-52(70)43(38(4)5)33-48(67)44(30-37(2)3)61-54(72)47(32-42-34-57-36-60-42)65(8)56(74)45(31-40-20-13-12-14-21-40)62-53(71)46-23-19-27-66(46)50(69)25-16-11-10-15-24-49(68)64(7)28-29-78(75,76)77/h12-14,17-18,20-22,26,34,36-39,43-48,51,67H,9-11,15-16,19,23-25,27-33,35H2,1-8H3,(H,57,60)(H,59,73)(H,61,72)(H,62,71)(H,63,70)(H,75,76,77)/p-1/t39-,43-,44-,45-,46-,47-,48?,51-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50406473
PNG
(CHEMBL2028947)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCO[P+](O)(O)[O-])C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C49H74N9O12P/c1-8-33(6)44(48(64)51-29-36-18-12-13-22-58(36)66)55-45(61)37(32(4)5)27-42(59)38(24-31(2)3)53-47(63)41(26-35-28-50-30-52-35)56(7)49(65)39(25-34-16-10-9-11-17-34)54-46(62)40-19-14-21-57(40)43(60)20-15-23-70-71(67,68)69/h9-13,16-18,22,28,30-33,37-42,44,59H,8,14-15,19-21,23-27,29H2,1-7H3,(H,50,52)(H,51,64)(H,53,63)(H,54,62)(H,55,61)(H2,67,68,69)/t33-,37-,38-,39-,40-,41-,42?,44-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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


(Homo sapiens (human))
BDBM50406475
PNG
(CHEMBL2028946)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CO[P+](O)(O)[O-])C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C47H70N9O12P/c1-8-31(6)42(46(62)49-26-34-17-12-13-20-56(34)64)53-43(59)35(30(4)5)24-40(57)36(21-29(2)3)51-45(61)39(23-33-25-48-28-50-33)54(7)47(63)37(22-32-15-10-9-11-16-32)52-44(60)38-18-14-19-55(38)41(58)27-68-69(65,66)67/h9-13,15-17,20,25,28-31,35-40,42,57H,8,14,18-19,21-24,26-27H2,1-7H3,(H,48,50)(H,49,62)(H,51,61)(H,52,60)(H,53,59)(H2,65,66,67)/t31-,35-,36-,37-,38-,39-,40?,42-/m0/s1
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UniChem

Similars

PubMed
n/an/a 2.5n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin.


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