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BDBM50061509 (S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimethyl-butyrylamino]-N*4*,N*4*-dimethyl-N*1*-[1-methyl-2-(5-methyl-benzooxazol-2-yl)-2-oxo-ethyl]-succinamide::CHEMBL133854

SMILES: CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2cc(C)ccc2o1

InChI Key: InChIKey=POJOXLQXDUIPER-IGWDXCHXSA-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 = 50061509   
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
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50061509
PNG
((S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimet...)
Show SMILES CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2cc(C)ccc2o1
Show InChI InChI=1S/C29H43N5O6/c1-16-11-12-20-18(13-16)32-27(40-20)23(37)17(2)30-25(38)19(14-22(36)34(9)10)31-26(39)24(29(6,7)8)33-21(35)15-28(3,4)5/h11-13,17,19,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,33,35)/t17?,19-,24+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Boehringer Ingelheim Ltd.

Curated by ChEMBL


Assay Description
Micro molar potency of the compound to inhibit human cytomegalovirus (HCMV) protease


J Med Chem 40: 4113-35 (1998)


Article DOI: 10.1021/jm970104t
BindingDB Entry DOI: 10.7270/Q2PC31HW
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50061509
PNG
((S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimet...)
Show SMILES CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2cc(C)ccc2o1
Show InChI InChI=1S/C29H43N5O6/c1-16-11-12-20-18(13-16)32-27(40-20)23(37)17(2)30-25(38)19(14-22(36)34(9)10)31-26(39)24(29(6,7)8)33-21(35)15-28(3,4)5/h11-13,17,19,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,33,35)/t17?,19-,24+/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim Ltd.

Curated by ChEMBL


Assay Description
Activity against serine protease bovine pancreatic Alpha-Chymotrypsinogen (BPC)


J Med Chem 40: 4113-35 (1998)


Article DOI: 10.1021/jm970104t
BindingDB Entry DOI: 10.7270/Q2PC31HW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061509
PNG
((S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimet...)
Show SMILES CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2cc(C)ccc2o1
Show InChI InChI=1S/C29H43N5O6/c1-16-11-12-20-18(13-16)32-27(40-20)23(37)17(2)30-25(38)19(14-22(36)34(9)10)31-26(39)24(29(6,7)8)33-21(35)15-28(3,4)5/h11-13,17,19,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,33,35)/t17?,19-,24+/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase(HLE) serine protease


J Med Chem 40: 4113-35 (1998)


Article DOI: 10.1021/jm970104t
BindingDB Entry DOI: 10.7270/Q2PC31HW
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50061509
PNG
((S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimet...)
Show SMILES CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2cc(C)ccc2o1
Show InChI InChI=1S/C29H43N5O6/c1-16-11-12-20-18(13-16)32-27(40-20)23(37)17(2)30-25(38)19(14-22(36)34(9)10)31-26(39)24(29(6,7)8)33-21(35)15-28(3,4)5/h11-13,17,19,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,33,35)/t17?,19-,24+/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim Ltd.

Curated by ChEMBL


Assay Description
Activity against serine protease human liver Cathepsin B (cat-B )


J Med Chem 40: 4113-35 (1998)


Article DOI: 10.1021/jm970104t
BindingDB Entry DOI: 10.7270/Q2PC31HW
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50061509
PNG
((S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimet...)
Show SMILES CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2cc(C)ccc2o1
Show InChI InChI=1S/C29H43N5O6/c1-16-11-12-20-18(13-16)32-27(40-20)23(37)17(2)30-25(38)19(14-22(36)34(9)10)31-26(39)24(29(6,7)8)33-21(35)15-28(3,4)5/h11-13,17,19,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,33,35)/t17?,19-,24+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Boehringer Ingelheim Ltd.

Curated by ChEMBL


Assay Description
Activity against serine protease porcine pancreatic elastase (PPE)


J Med Chem 40: 4113-35 (1998)


Article DOI: 10.1021/jm970104t
BindingDB Entry DOI: 10.7270/Q2PC31HW
More data for this
Ligand-Target Pair