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BDBM50022977 CHEMBL2371846::Pro-His-Pro-Phe-His-Statine-Ile-His-Lys

SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=XTEXKANGLALXRB-UAUAYLGKSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50022977   
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))
BDBM50022977
PNG
(CHEMBL2371846 | Pro-His-Pro-Phe-His-Statine-Ile-Hi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency on plasma renin obtained from New Zealand white rabbits


J Med Chem 30: 1287-95 (1987)


Article DOI: 10.1021/jm00391a005
BindingDB Entry DOI: 10.7270/Q24J0D3P
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50022977
PNG
(CHEMBL2371846 | Pro-His-Pro-Phe-His-Statine-Ile-Hi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency on plasma renin obtained from Sprague-Dawley rats


J Med Chem 30: 1287-95 (1987)


Article DOI: 10.1021/jm00391a005
BindingDB Entry DOI: 10.7270/Q24J0D3P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022977
PNG
(CHEMBL2371846 | Pro-His-Pro-Phe-His-Statine-Ile-Hi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency on plasma renin obtained from hypertensive humans


J Med Chem 30: 1287-95 (1987)


Article DOI: 10.1021/jm00391a005
BindingDB Entry DOI: 10.7270/Q24J0D3P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022977
PNG
(CHEMBL2371846 | Pro-His-Pro-Phe-His-Statine-Ile-Hi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency on plasma renin obtained from New Zealand white rabbits


J Med Chem 30: 1287-95 (1987)


Article DOI: 10.1021/jm00391a005
BindingDB Entry DOI: 10.7270/Q24J0D3P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022977
PNG
(CHEMBL2371846 | Pro-His-Pro-Phe-His-Statine-Ile-Hi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency on plasma renin obtained from mongrel dogs


J Med Chem 30: 1287-95 (1987)


Article DOI: 10.1021/jm00391a005
BindingDB Entry DOI: 10.7270/Q24J0D3P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022977
PNG
(CHEMBL2371846 | Pro-His-Pro-Phe-His-Statine-Ile-Hi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency on plasma renin obtained from cats


J Med Chem 30: 1287-95 (1987)


Article DOI: 10.1021/jm00391a005
BindingDB Entry DOI: 10.7270/Q24J0D3P
More data for this
Ligand-Target Pair