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Compile Data Set for Download or QSAR

Found 8 hits of ic50 data for polymerid = 50001318   
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


(Mus musculus)
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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Article
PubMed
n/an/a 4.5n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of mouse renin


J Med Chem 53: 7490-520 (2010)

More data for this
Ligand-Target Pair
Renin


(Mus musculus)
BDBM50022867
PNG
(2-[2-(2-{[7-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCN([C@H](C)C(=O)N1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C43H66N8O10/c1-10-27(4)35(39(55)46-32(41(57)59-9)22-30-23-44-25-45-30)50-38(54)34(26(2)3)49-37(53)33-24-60-20-16-12-15-19-51(28(5)36(52)47-33)40(56)31(21-29-17-13-11-14-18-29)48-42(58)61-43(6,7)8/h11,13-14,17-18,23,25-28,31-35H,10,12,15-16,19-22,24H2,1-9H3,(H,44,45)(H,46,55)(H,47,52)(H,48,58)(H,49,53)(H,50,54)/t27-,28+,31-,32-,33+,34-,35-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


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


(Mus musculus)
BDBM50022862
PNG
(Boc-Phe-Ala-Leu-Val-Ile-His-OMe | CHEMBL101874)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/t25-,26-,29-,30-,31-,32-,33-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


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


(Mus musculus)
BDBM50022864
PNG
(Boc-Phe-(CH3)Ala-Leu-Val-Ile-His-OMe | CHEMBL31824...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C42H66N8O9/c1-13-26(6)34(38(54)46-32(40(56)58-12)21-29-22-43-23-44-29)49-37(53)33(25(4)5)48-36(52)30(19-24(2)3)45-35(51)27(7)50(11)39(55)31(20-28-17-15-14-16-18-28)47-41(57)59-42(8,9)10/h14-18,22-27,30-34H,13,19-21H2,1-12H3,(H,43,44)(H,45,51)(H,46,54)(H,47,57)(H,48,52)(H,49,53)/t26-,27-,30-,31-,32-,33-,34-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


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


(Mus musculus)
BDBM50022866
PNG
(4-[1-{3-[1-[1-(1-amino-1-methylpropylcarboxamido)-...)
Show SMILES CCC(C)(N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(O)=O
Show InChI InChI=1S/C34H64N6O9/c1-12-34(11,35)33(49)40-29(20(8)9)32(48)39-28(19(6)7)31(47)38-22(13-17(2)3)24(41)15-26(43)36-21(10)30(46)37-23(14-18(4)5)25(42)16-27(44)45/h17-25,28-29,41-42H,12-16,35H2,1-11H3,(H,36,43)(H,37,46)(H,38,47)(H,39,48)(H,40,49)(H,44,45)/t21-,22?,23?,24?,25?,28-,29-,34?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


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


(Mus musculus)
BDBM50022863
PNG
(2-[2-(2-{[7-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN([C@H](C)C(=O)N1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C45H70N8O10/c1-10-29(4)37(41(57)48-34(43(59)61-9)24-32-25-46-27-47-32)52-40(56)36(28(2)3)51-39(55)35-26-62-22-18-13-11-12-17-21-53(30(5)38(54)49-35)42(58)33(23-31-19-15-14-16-20-31)50-44(60)63-45(6,7)8/h14-16,19-20,25,27-30,33-37H,10-13,17-18,21-24,26H2,1-9H3,(H,46,47)(H,48,57)(H,49,54)(H,50,60)(H,51,55)(H,52,56)/t29-,30+,33-,34-,35+,36-,37-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


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


(Mus musculus)
BDBM50022865
PNG
(Boc-Phe-His-Leu-Val-Ile-His-OMe | CHEMBL321937)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C44H66N10O9/c1-11-27(6)36(41(59)51-34(42(60)62-10)20-30-22-46-24-48-30)54-40(58)35(26(4)5)53-39(57)31(17-25(2)3)49-38(56)33(19-29-21-45-23-47-29)50-37(55)32(18-28-15-13-12-14-16-28)52-43(61)63-44(7,8)9/h12-16,21-27,31-36H,11,17-20H2,1-10H3,(H,45,47)(H,46,48)(H,49,56)(H,50,55)(H,51,59)(H,52,61)(H,53,57)(H,54,58)/t27-,31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


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


(Mus musculus)
BDBM50022868
PNG
(2-[2-(2-{[7-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCN([C@H](C)C(=O)N1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C41H62N8O10/c1-10-25(4)33(37(53)44-30(39(55)57-9)20-28-21-42-23-43-28)48-36(52)32(24(2)3)47-35(51)31-22-58-18-14-17-49(26(5)34(50)45-31)38(54)29(19-27-15-12-11-13-16-27)46-40(56)59-41(6,7)8/h11-13,15-16,21,23-26,29-33H,10,14,17-20,22H2,1-9H3,(H,42,43)(H,44,53)(H,45,50)(H,46,56)(H,47,51)(H,48,52)/t25-,26+,29-,30-,31+,32-,33-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


Citation and Details
More data for this
Ligand-Target Pair