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BDBM50012929 2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic acid {2-hydroxy-1-isobutyl-4-[2-(8-isobutyl-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-yl-propionylamino]-4-oxo-butyl}-amide . 2H2O::2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic acid {2-hydroxy-1-isobutyl-4-[2-(8-isobutyl-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-yl-propionylamino]-4-oxo-butyl}-amide . 4H2O::CHEMBL307911

SMILES: CC(C)CC(NC(=O)C(CC(C)C)NCc1cccc(CN)c1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1

InChI Key: InChIKey=XHVWVRVMAWQJBS-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50012929   
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))
BDBM50012929
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NC(=O)C(CC(C)C)NCc1cccc(CN)c1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C45H59N9O4/c1-28(2)18-36(50-45(58)38(20-30(5)6)48-26-32-13-10-12-31(21-32)24-46)40(55)23-41(56)51-44(57)35(22-33-14-11-17-47-25-33)42-52-53-43-37(19-29(3)4)49-39(27-54(42)43)34-15-8-7-9-16-34/h7-17,21,25,27-30,35-36,38,40,48,55H,18-20,22-24,26,46H2,1-6H3,(H,50,58)(H,51,56,57)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 130n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen


J Med Chem 33: 2326-34 (1990)


Article DOI: 10.1021/jm00171a005
BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012929
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NC(=O)C(CC(C)C)NCc1cccc(CN)c1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C45H59N9O4/c1-28(2)18-36(50-45(58)38(20-30(5)6)48-26-32-13-10-12-31(21-32)24-46)40(55)23-41(56)51-44(57)35(22-33-14-11-17-47-25-33)42-52-53-43-37(19-29(3)4)49-39(27-54(42)43)34-15-8-7-9-16-34/h7-17,21,25,27-30,35-36,38,40,48,55H,18-20,22-24,26,46H2,1-6H3,(H,50,58)(H,51,56,57)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.80n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen


J Med Chem 33: 2326-34 (1990)


Article DOI: 10.1021/jm00171a005
BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair