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BDBM50024181 4-(2-{4-[2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-3-(1H-imidazol-4-yl)-propionylamino]-3-hydroxy-6-methyl-heptanoylamino}-propionylamino)-3-hydroxy-6-methyl-heptanoic acid methyl ester::CHEMBL275630::CHEMBL3142783

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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C

InChI Key: InChIKey=QWBOCOHZLMYOIA-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50024181   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Rattus norvegicus)
BDBM50024181
PNG
(4-(2-{4-[2-[2-tert-Butoxycarbonylamino-3-(1H-indol...)
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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H64N8O10/c1-23(2)14-30(34(51)18-36(53)46-25(5)38(55)47-31(15-24(3)4)35(52)19-37(54)59-9)48-40(57)33(17-27-21-43-22-45-27)49-39(56)32(50-41(58)60-42(6,7)8)16-26-20-44-29-13-11-10-12-28(26)29/h10-13,20-25,30-35,44,51-52H,14-19H2,1-9H3,(H,43,45)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,58)
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n/an/a 1.30E+3n/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
Renin


(Homo sapiens (Human))
BDBM50024181
PNG
(4-(2-{4-[2-[2-tert-Butoxycarbonylamino-3-(1H-indol...)
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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H64N8O10/c1-23(2)14-30(34(51)18-36(53)46-25(5)38(55)47-31(15-24(3)4)35(52)19-37(54)59-9)48-40(57)33(17-27-21-43-22-45-27)49-39(56)32(50-41(58)60-42(6,7)8)16-26-20-44-29-13-11-10-12-28(26)29/h10-13,20-25,30-35,44,51-52H,14-19H2,1-9H3,(H,43,45)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,58)
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n/an/a 140n/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))
BDBM50024181
PNG
(4-(2-{4-[2-[2-tert-Butoxycarbonylamino-3-(1H-indol...)
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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H64N8O10/c1-23(2)14-30(34(51)18-36(53)46-25(5)38(55)47-31(15-24(3)4)35(52)19-37(54)59-9)48-40(57)33(17-27-21-43-22-45-27)49-39(56)32(50-41(58)60-42(6,7)8)16-26-20-44-29-13-11-10-12-28(26)29/h10-13,20-25,30-35,44,51-52H,14-19H2,1-9H3,(H,43,45)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,58)
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n/an/a 140n/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))
BDBM50024181
PNG
(4-(2-{4-[2-[2-tert-Butoxycarbonylamino-3-(1H-indol...)
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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H64N8O10/c1-23(2)14-30(34(51)18-36(53)46-25(5)38(55)47-31(15-24(3)4)35(52)19-37(54)59-9)48-40(57)33(17-27-21-43-22-45-27)49-39(56)32(50-41(58)60-42(6,7)8)16-26-20-44-29-13-11-10-12-28(26)29/h10-13,20-25,30-35,44,51-52H,14-19H2,1-9H3,(H,43,45)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,58)
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n/an/a 141n/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


(Homo sapiens (Human))
BDBM50024181
PNG
(4-(2-{4-[2-[2-tert-Butoxycarbonylamino-3-(1H-indol...)
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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H64N8O10/c1-23(2)14-30(34(51)18-36(53)46-25(5)38(55)47-31(15-24(3)4)35(52)19-37(54)59-9)48-40(57)33(17-27-21-43-22-45-27)49-39(56)32(50-41(58)60-42(6,7)8)16-26-20-44-29-13-11-10-12-28(26)29/h10-13,20-25,30-35,44,51-52H,14-19H2,1-9H3,(H,43,45)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,58)
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n/an/a 110n/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