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BDBM50006181 CHEMBL299605::{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-(1H-imidazol-4-yl)-propionylamino]-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl}-carbamic acid 2-pyrrolidin-1-yl-ethyl ester

SMILES: CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCCC1

InChI Key: InChIKey=LFUDMWVKOQLCJI-XYPUQJIVSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50006181   
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))
BDBM50006181
PNG
(CHEMBL299605 | {4-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCCC1
Show InChI InChI=1S/C41H65N7O7/c1-28(2)32(46-39(52)54-21-20-48-18-12-13-19-48)25-36(49)33(22-29-14-8-6-9-15-29)44-38(51)35(24-31-26-42-27-43-31)45-37(50)34(23-30-16-10-7-11-17-30)47-40(53)55-41(3,4)5/h7,10-11,16-17,26-29,32-36,49H,6,8-9,12-15,18-25H2,1-5H3,(H,42,43)(H,44,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-,35-,36-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 28n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006181
PNG
(CHEMBL299605 | {4-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCCC1
Show InChI InChI=1S/C41H65N7O7/c1-28(2)32(46-39(52)54-21-20-48-18-12-13-19-48)25-36(49)33(22-29-14-8-6-9-15-29)44-38(51)35(24-31-26-42-27-43-31)45-37(50)34(23-30-16-10-7-11-17-30)47-40(53)55-41(3,4)5/h7,10-11,16-17,26-29,32-36,49H,6,8-9,12-15,18-25H2,1-5H3,(H,42,43)(H,44,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-,35-,36-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair