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BDBM50014117 2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylamino-2,5,9-trioxo-[1,4]diazonan-1-yl)-hexanoylamino]-3-(1H-indol-3-yl)-propionylamino]-4-methyl-pentanoylamino}-malonic acid dimethyl ester::CHEMBL405269

SMILES: COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC

InChI Key: InChIKey=MSEUGHRAKBZSLP-HMFXBENSSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50014117   
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))
BDBM50014117
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC
Show InChI InChI=1S/C50H62N8O12/c1-30(2)25-37(45(62)57-42(48(65)68-3)49(66)69-4)53-44(61)38(27-33-28-52-35-20-12-11-19-34(33)35)54-46(63)40(21-13-14-24-51)58-41(59)23-22-36(56-50(67)70-29-32-17-9-6-10-18-32)43(60)55-39(47(58)64)26-31-15-7-5-8-16-31/h5-12,15-20,22-23,28,30,37-38,40,42,50,52,56,59,64,67H,13-14,21,24-27,29,51H2,1-4H3,(H,53,61)(H,54,63)(H,55,60)(H,57,62)/b36-22+,41-23+,47-39+/t37-,38-,40-,50?/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014117
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC
Show InChI InChI=1S/C50H62N8O12/c1-30(2)25-37(45(62)57-42(48(65)68-3)49(66)69-4)53-44(61)38(27-33-28-52-35-20-12-11-19-34(33)35)54-46(63)40(21-13-14-24-51)58-41(59)23-22-36(56-50(67)70-29-32-17-9-6-10-18-32)43(60)55-39(47(58)64)26-31-15-7-5-8-16-31/h5-12,15-20,22-23,28,30,37-38,40,42,50,52,56,59,64,67H,13-14,21,24-27,29,51H2,1-4H3,(H,53,61)(H,54,63)(H,55,60)(H,57,62)/b36-22+,41-23+,47-39+/t37-,38-,40-,50?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair