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BDBM50023087 Boc-Phe-His-Sta-Leu-Phe-NH2::Boc-Phe-His-Sta-Leu-phenylthylamide::CHEMBL53099

SMILES: CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=NFNRQMKMRMLZTP-KIKGKDENSA-N

Data: 6 KI

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 6 hits for monomerid = 50023087   
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))
BDBM50023087
PNG
(Boc-Phe-His-Sta-Leu-Phe-NH2 | Boc-Phe-His-Sta-Leu-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31?,32-,33-,34-,35-,36?/m0/s1
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PubMed
36n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023087
PNG
(Boc-Phe-His-Sta-Leu-Phe-NH2 | Boc-Phe-His-Sta-Leu-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31?,32-,33-,34-,35-,36?/m0/s1
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70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023087
PNG
(Boc-Phe-His-Sta-Leu-Phe-NH2 | Boc-Phe-His-Sta-Leu-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31?,32-,33-,34-,35-,36?/m0/s1
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120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023087
PNG
(Boc-Phe-His-Sta-Leu-Phe-NH2 | Boc-Phe-His-Sta-Leu-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31?,32-,33-,34-,35-,36?/m0/s1
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190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023087
PNG
(Boc-Phe-His-Sta-Leu-Phe-NH2 | Boc-Phe-His-Sta-Leu-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31?,32-,33-,34-,35-,36?/m0/s1
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350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023087
PNG
(Boc-Phe-His-Sta-Leu-Phe-NH2 | Boc-Phe-His-Sta-Leu-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31?,32-,33-,34-,35-,36?/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair