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BDBM50024174 4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-phenyl-propionylamino]-3-hydroxy-6-methyl-heptanoylamino}-propionylamino)-3-hydroxy-6-methyl-heptanoic acid methyl ester::CHEMBL279179::CHEMBL3142787

SMILES: COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=GDWNAJGFHLZQOE-XXKGYCJZNA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50024174   
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))
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


J Med Chem 29: 1152-9 (1987)


Article DOI: 10.1021/jm00157a006
BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat plasma renin


J Med Chem 29: 1152-9 (1987)


Article DOI: 10.1021/jm00157a006
BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 191n/an/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 30: 2287-91 (1988)


Article DOI: 10.1021/jm00395a018
BindingDB Entry DOI: 10.7270/Q2D50P7G
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 52n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hog plasma renin


J Med Chem 29: 1152-9 (1987)


Article DOI: 10.1021/jm00157a006
BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


J Med Chem 29: 1152-9 (1987)


Article DOI: 10.1021/jm00157a006
BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against monkey plasma renin


J Med Chem 29: 1152-9 (1987)


Article DOI: 10.1021/jm00157a006
BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50024174
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31-,32-,33-,34-,35-,36-/s2
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n/an/a 76n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against dog plasma renin


J Med Chem 29: 1152-9 (1987)


Article DOI: 10.1021/jm00157a006
BindingDB Entry DOI: 10.7270/Q2VH5PD3
More data for this
Ligand-Target Pair