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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50038136   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin G


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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Article
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n/an/a 520n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin G


J Med Chem 51: 1068-72 (2008)


Article DOI: 10.1021/jm7010589
BindingDB Entry DOI: 10.7270/Q2XG9S0R
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 1.19E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human chymase


J Med Chem 51: 1068-72 (2008)


Article DOI: 10.1021/jm7010589
BindingDB Entry DOI: 10.7270/Q2XG9S0R
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/a 2.11E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin G


J Med Chem 51: 1068-72 (2008)


Article DOI: 10.1021/jm7010589
BindingDB Entry DOI: 10.7270/Q2XG9S0R
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 51: 1068-72 (2008)


Article DOI: 10.1021/jm7010589
BindingDB Entry DOI: 10.7270/Q2XG9S0R
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/a 3.53E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human chymase


J Med Chem 51: 1068-72 (2008)


Article DOI: 10.1021/jm7010589
BindingDB Entry DOI: 10.7270/Q2XG9S0R
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase 2


J Med Chem 51: 1068-72 (2008)


Article DOI: 10.1021/jm7010589
BindingDB Entry DOI: 10.7270/Q2XG9S0R
More data for this
Ligand-Target Pair