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Compile Data Set for Download or QSAR

Found 8 hits with Last Name = 'mcdermott' and Initial = 'm'   
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
Carboxylesterase


(Sus scrofa)
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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n/an/a 50n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 600n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 3.00E+3n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
PDB

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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a>2.50E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
PDB

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CHEMBL
KEGG
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)


Article DOI: 10.1128/AAC.00968-06
BindingDB Entry DOI: 10.7270/Q2ZG6RW5
More data for this
Ligand-Target Pair