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Compile Data Set for Download or QSAR

Found 17 hits of kd data for polymerid = 1861,50001318,50004618,50006083   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (human))
BDBM50406410
PNG
(CHEMBL2062123 | U-77647E)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C40H62N8O7/c1-8-25(6)35(36(41)51)47-37(52)29(24(4)5)20-34(50)30(17-23(2)3)44-39(54)32(19-28-21-42-22-43-28)45-38(53)31(18-27-13-10-9-11-14-27)46-40(55)33-15-12-16-48(33)26(7)49/h9-11,13-14,21-25,29-35,50H,8,12,15-20H2,1-7H3,(H2,41,51)(H,42,43)(H,44,54)(H,45,53)(H,46,55)(H,47,52)/t25-,29-,30-,31-,32-,33+,34-,35-/m0/s1
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n/an/an/a 1.30n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50025900
PNG
(CHEMBL438100 | Iva-His-Pro-Phe-His-Sta-Ile-Phe-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H76N12O9/c1-7-34(6)48(53(74)62-40(49(55)70)23-35-15-10-8-11-16-35)65-47(69)27-45(67)39(21-32(2)3)61-51(72)42(25-37-28-56-30-58-37)63-50(71)41(24-36-17-12-9-13-18-36)64-52(73)44-19-14-20-66(44)54(75)43(26-38-29-57-31-59-38)60-46(68)22-33(4)5/h8-13,15-18,28-34,39-45,48,67H,7,14,19-27H2,1-6H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,68)(H,61,72)(H,62,74)(H,63,71)(H,64,73)(H,65,69)/t34-,39-,40-,41-,42-,43-,44-,45?,48-/m0/s1
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n/an/an/a 1.70n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406408
PNG
(CHEMBL2062128 | U-77451E)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O
Show InChI InChI=1S/C45H58N8O5/c1-4-31(2)27-48-42(55)38(24-34-17-10-6-11-18-34)47-29-37(23-33-15-8-5-9-16-33)50-43(56)40(26-36-28-46-30-49-36)51-44(57)39(25-35-19-12-7-13-20-35)52-45(58)41-21-14-22-53(41)32(3)54/h5-13,15-20,28,30-31,37-41,47H,4,14,21-27,29H2,1-3H3,(H,46,49)(H,48,55)(H,50,56)(H,51,57)(H,52,58)/t31?,37-,38-,39-,40-,41-/m0/s1
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n/an/an/a 2.5n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406401
PNG
(CHEMBL2062122 | U-77646E)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C40H62N8O7/c1-8-25(6)35(36(41)51)47-37(52)29(24(4)5)20-34(50)30(17-23(2)3)44-39(54)32(19-28-21-42-22-43-28)45-38(53)31(18-27-13-10-9-11-14-27)46-40(55)33-15-12-16-48(33)26(7)49/h9-11,13-14,21-25,29-35,50H,8,12,15-20H2,1-7H3,(H2,41,51)(H,42,43)(H,44,54)(H,45,53)(H,46,55)(H,47,52)/t25-,29-,30-,31-,32-,33-,34-,35-/m0/s1
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n/an/an/a 5.40n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50022859
PNG
(CHEMBL407670 | Pro-His-Pro-Phe-His-Leu[CH2NH]Val-I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C60H91N17O10/c1-7-37(6)51(58(84)74-47(26-40-29-63-33-68-40)55(81)71-44(60(86)87)17-11-12-20-61)76-57(83)50(36(4)5)66-31-42(23-35(2)3)70-53(79)46(25-39-28-62-32-67-39)72-54(80)45(24-38-15-9-8-10-16-38)73-56(82)49-19-14-22-77(49)59(85)48(27-41-30-64-34-69-41)75-52(78)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65-66H,7,11-14,17-27,31,61H2,1-6H3,(H,62,67)(H,63,68)(H,64,69)(H,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,84)(H,75,78)(H,76,83)(H,86,87)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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n/an/an/a 8n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406405
PNG
(CHEMBL2062124 | U-72409E)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C42H61N11O8/c1-6-25(4)37(38(43)57)52-36(56)19-35(55)30(15-24(2)3)49-40(59)32(17-28-20-44-22-46-28)50-39(58)31(16-27-11-8-7-9-12-27)51-41(60)34-13-10-14-53(34)42(61)33(48-26(5)54)18-29-21-45-23-47-29/h7-9,11-12,20-25,30-35,37,55H,6,10,13-19H2,1-5H3,(H2,43,57)(H,44,46)(H,45,47)(H,48,54)(H,49,59)(H,50,58)(H,51,60)(H,52,56)/t25-,30-,31-,32-,33-,34-,35-,37-/m0/s1
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n/an/an/a 23n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50014096
PNG
(1-Acetyl-pyrrolidine-2-carboxylic acid {1-[1-{1-[(...)
Show SMILES CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CNC(Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C40H48N8O5/c1-27(49)48-19-11-18-36(48)40(53)47-34(22-30-16-9-4-10-17-30)39(52)46-35(23-31-24-42-26-44-31)38(51)45-32(20-28-12-5-2-6-13-28)25-43-33(37(41)50)21-29-14-7-3-8-15-29/h2-10,12-17,24,26,32-36,43H,11,18-23,25H2,1H3,(H2,41,50)(H,42,44)(H,45,51)(H,46,52)(H,47,53)
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n/an/an/a 29n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM18041
PNG
(N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...)
Show SMILES CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)
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Article
PubMed
n/an/an/a 79n/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by isothermal titration calorimetry


J Med Chem 53: 7490-520 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50406403
PNG
(CHEMBL2062121 | U-72408E)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
Show InChI InChI=1S/C36H54N8O7/c1-6-22(4)32(33(37)48)43-31(47)18-30(46)26(15-21(2)3)40-35(50)28(17-25-19-38-20-39-25)41-34(49)27(16-24-11-8-7-9-12-24)42-36(51)29-13-10-14-44(29)23(5)45/h7-9,11-12,19-22,26-30,32,46H,6,10,13-18H2,1-5H3,(H2,37,48)(H,38,39)(H,40,50)(H,41,49)(H,42,51)(H,43,47)/t22-,26-,27-,28-,29-,30-,32-/m0/s1
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n/an/an/a 98n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406406
PNG
(CHEMBL2062129 | U-72407E)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C31H47N7O6/c1-6-19(4)28(29(32)42)38-27(41)15-26(40)23(12-18(2)3)36-31(44)25(14-22-16-33-17-34-22)37-30(43)24(35-20(5)39)13-21-10-8-7-9-11-21/h7-11,16-19,23-26,28,40H,6,12-15H2,1-5H3,(H2,32,42)(H,33,34)(H,35,39)(H,36,44)(H,37,43)(H,38,41)/t19-,23-,24-,25-,26-,28-/m0/s1
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n/an/an/a 204n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406409
PNG
(CHEMBL2062125 | U-73777E)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C35H41N7O4/c1-24(43)40-31(19-27-15-9-4-10-16-27)35(46)42-32(20-28-21-37-23-39-28)34(45)41-29(17-25-11-5-2-6-12-25)22-38-30(33(36)44)18-26-13-7-3-8-14-26/h2-16,21,23,29-32,38H,17-20,22H2,1H3,(H2,36,44)(H,37,39)(H,40,43)(H,41,45)(H,42,46)/t29-,30-,31-,32-/m0/s1
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n/an/an/a 220n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM18040
PNG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
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PubMed
n/an/an/a 270n/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by isothermal titration calorimetry


J Med Chem 53: 7490-520 (2010)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406402
PNG
(CHEMBL2062126 | U-80631E)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C35H55N7O6/c1-8-22(6)31(32(36)45)42-33(46)26(21(4)5)17-30(44)27(14-20(2)3)40-35(48)29(16-25-18-37-19-38-25)41-34(47)28(39-23(7)43)15-24-12-10-9-11-13-24/h9-13,18-22,26-31,44H,8,14-17H2,1-7H3,(H2,36,45)(H,37,38)(H,39,43)(H,40,48)(H,41,47)(H,42,46)/t22-,26-,27-,28-,29-,30-,31-/m0/s1
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n/an/an/a 370n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406404
PNG
(CHEMBL2028834 | U-62168E)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C67H87N17O11/c1-3-41(2)57(65(92)81-54(33-46-36-70-39-74-46)61(88)76-49(67(94)95)23-13-14-26-68)83-63(90)52(31-44-21-11-6-12-22-44)78-59(86)50(29-42-17-7-4-8-18-42)77-62(89)53(32-45-35-69-38-73-45)79-60(87)51(30-43-19-9-5-10-20-43)80-64(91)56-25-16-28-84(56)66(93)55(34-47-37-71-40-75-47)82-58(85)48-24-15-27-72-48/h4-12,17-22,35-41,48-57,72H,3,13-16,23-34,68H2,1-2H3,(H,69,73)(H,70,74)(H,71,75)(H,76,88)(H,77,89)(H,78,86)(H,79,87)(H,80,91)(H,81,92)(H,82,85)(H,83,90)(H,94,95)/t41-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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n/an/an/a 810n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50406407
PNG
(CHEMBL2062127 | U-80215E)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C42H60N8O6S/c1-9-28(6)39(42(54)45-24-29-14-10-11-19-44-29)48-40(52)33(27(4)5)22-37(51)34(20-26(2)3)47-41(53)35(21-30-23-43-25-46-30)49-57(55,56)38-18-13-15-31-32(38)16-12-17-36(31)50(7)8/h10-19,23,25-28,33-35,37,39,49,51H,9,20-22,24H2,1-8H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)/t28-,33-,34-,35-,37-,39-/m0/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


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


(Homo sapiens (human))
BDBM50427042
PNG
(CHEMBL2322211)
Show SMILES OC(CC1c2ccccc2Sc2ccccc12)CN1CCCC1
Show InChI InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2
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n/an/an/a>5.00E+5n/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by NMR titration analysis


J Med Chem 56: 2196-206 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50427041
PNG
(CHEMBL2322210)
Show SMILES CC(O)CN1CC2C(C1)c1ccccc1Nc1ccccc21
Show InChI InChI=1S/C19H22N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,16-17,20,22H,10-12H2,1H3
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n/an/an/a>5.00E+5n/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by NMR titration analysis


J Med Chem 56: 2196-206 (2013)

More data for this
Ligand-Target Pair