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BDBM50011707 CHEMBL405692::{1-[1-[1-Cyclohexylmethyl-2-hydroxy-2-(5-hydroxymethyl-1-methyl-2-oxo-pyrrolidin-3-yl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

SMILES: CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O

InChI Key: InChIKey=LUFWCAAWWRWIEJ-WPMUBMLPSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50011707   
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))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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Article
PubMed
n/an/a 14n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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Article
PubMed
n/an/a 10n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens)
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair