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Compile Data Set for Download or QSAR

Found 2080 hits with Last Name = 'brown' and Initial = 'mf'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.131n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.545n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.679n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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6.31n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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32.4n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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62.3n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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250n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human norepinephrine transporter


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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1.35E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP12


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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7.73E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP13


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP14


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP10


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP7


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase 15


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP15


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase 16


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP16


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-20


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP20


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-24


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP24


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-25


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP25


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase 26


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP26


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TACE


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP1


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP2


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP3


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP9


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP8


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135525
PNG
(US8853258, 176)
Show SMILES CC(CCc1ccc(cc1)-c1ccc2OCOc2c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C19H21NO6S/c1-19(18(21)20-22,27(2,23)24)10-9-13-3-5-14(6-4-13)15-7-8-16-17(11-15)26-12-25-16/h3-8,11,22H,9-10,12H2,1-2H3,(H,20,21)
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n/an/a 0.0303n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135565
PNG
(US8853258, 218)
Show SMILES C[C@@](CCc1ccc(cc1)-c1cc2ccccc2[nH]1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C20H22N2O4S/c1-20(19(23)22-24,27(2,25)26)12-11-14-7-9-15(10-8-14)18-13-16-5-3-4-6-17(16)21-18/h3-10,13,21,24H,11-12H2,1-2H3,(H,22,23)/t20-/m1/s1
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n/an/a 0.0340n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135527
PNG
(US8853258, 178)
Show SMILES CC(CCc1ccc(cc1F)-c1ccc(O)cc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C18H20FNO5S/c1-18(17(22)20-23,26(2,24)25)10-9-13-3-4-14(11-16(13)19)12-5-7-15(21)8-6-12/h3-8,11,21,23H,9-10H2,1-2H3,(H,20,22)
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n/an/a 0.0592n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135477
PNG
(US8853258, 44)
Show SMILES CC(CCc1ccc(cc1)-c1ccc(Cl)cc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C18H20ClNO4S/c1-18(17(21)20-22,25(2,23)24)12-11-13-3-5-14(6-4-13)15-7-9-16(19)10-8-15/h3-10,22H,11-12H2,1-2H3,(H,20,21)
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n/an/a 0.0669n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135531
PNG
(US8853258, 182)
Show SMILES CC(=O)c1ccc(cc1)-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1
Show InChI InChI=1S/C20H23NO5S/c1-14(22)16-8-10-18(11-9-16)17-6-4-15(5-7-17)12-13-20(2,19(23)21-24)27(3,25)26/h4-11,24H,12-13H2,1-3H3,(H,21,23)/t20-/m1/s1
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n/an/a 0.0674n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135562
PNG
(US8853258, 215)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccc2OCOc2c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C19H21NO6S/c1-19(18(21)20-22,27(2,23)24)10-9-13-3-5-14(6-4-13)15-7-8-16-17(11-15)26-12-25-16/h3-8,11,22H,9-10,12H2,1-2H3,(H,20,21)/t19-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316711
PNG
(5-{2-[(1-acryloylpiperidin-4-yl)amino]-5H-pyrrolo[...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(-c3cncc(c3)C#N)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316739
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3,3-difluor...)
Show SMILES FC1(F)CCCC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316515
PNG
(US9617258, Example 3)
Show SMILES Clc1c[nH]c2ncnc(N[C@@H]3CCCN(C3)C(=O)C=C)c12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316774
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(cyclopentyl...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCC3CCCC3)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316743
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(4,4,4-trifl...)
Show SMILES FC(F)(F)CCCNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316745
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3-cyanoprop...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCCCC#N)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316746
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3-fluorocyc...)
Show SMILES FC1CC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12 |(-8.91,2.66,;-7.82,1.57,;-6.28,1.57,;-6.28,.03,;-7.82,.03,;-5.19,-1.06,;-3.7,-.66,;-3.3,.83,;-2.61,-1.75,;-2.77,-3.28,;-1.37,-3.91,;-.33,-2.76,;1.21,-2.76,;1.98,-1.43,;1.21,-.09,;1.98,1.24,;3.52,1.24,;4.29,-.09,;5.83,-.09,;6.6,1.24,;5.83,2.57,;4.29,2.57,;8.14,1.24,;8.91,-.09,;8.91,2.57,;8.14,3.91,;-.33,-.09,;-1.1,-1.43,)|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316840
PNG
(US9617258, Example 343)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCC#C)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135460
PNG
(US8853258, 5)
Show SMILES CC(CCc1ccc(cc1)-c1ccc(cc1)[N+]([O-])=O)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C18H20N2O6S/c1-18(17(21)19-22,27(2,25)26)12-11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(23)24/h3-10,22H,11-12H2,1-2H3,(H,19,21)
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Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135494
PNG
(US8853258, 104)
Show SMILES CC(CCc1ccc(cc1)-c1ccc(F)c(Cl)c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C18H19ClFNO4S/c1-18(17(22)21-23,26(2,24)25)10-9-12-3-5-13(6-4-12)14-7-8-16(20)15(19)11-14/h3-8,11,23H,9-10H2,1-2H3,(H,21,22)
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Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135478
PNG
(US8853258, 47)
Show SMILES CC(CCc1ccc(cc1)-c1ccc(CCCO)cc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C21H27NO5S/c1-21(20(24)22-25,28(2,26)27)14-13-17-7-11-19(12-8-17)18-9-5-16(6-10-18)4-3-15-23/h5-12,23,25H,3-4,13-15H2,1-2H3,(H,22,24)
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Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135495
PNG
(US8853258, 107)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccc(cc1)C#N)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C19H20N2O4S/c1-19(18(22)21-23,26(2,24)25)12-11-14-3-7-16(8-4-14)17-9-5-15(13-20)6-10-17/h3-10,23H,11-12H2,1-2H3,(H,21,22)/t19-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135530
PNG
(US8853258, 181)
Show SMILES CC(=O)c1ccc(cc1O)-c1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1
Show InChI InChI=1/C20H23NO6S/c1-13(22)17-9-8-16(12-18(17)23)15-6-4-14(5-7-15)10-11-20(2,19(24)21-25)28(3,26)27/h4-9,12,23,25H,10-11H2,1-3H3,(H,21,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.138n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135497
PNG
(US8853258, 109)
Show SMILES Cc1cc(ccc1C#N)-c1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1
Show InChI InChI=1/C20H22N2O4S/c1-14-12-17(8-9-18(14)13-21)16-6-4-15(5-7-16)10-11-20(2,19(23)22-24)27(3,25)26/h4-9,12,24H,10-11H2,1-3H3,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.144n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135498
PNG
(US8853258, 113)
Show SMILES CC(CCc1ccc(cc1)-c1ccc(OCCO)cc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C20H25NO6S/c1-20(19(23)21-24,28(2,25)26)12-11-15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-14-13-22/h3-10,22,24H,11-14H2,1-2H3,(H,21,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.148n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135502
PNG
(US8853258, 127)
Show SMILES CC(CCc1ccc(cc1)-c1cc(F)c(C#N)c(F)c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1/C19H18F2N2O4S/c1-19(18(24)23-25,28(2,26)27)8-7-12-3-5-13(6-4-12)14-9-16(20)15(11-22)17(21)10-14/h3-6,9-10,25H,7-8H2,1-2H3,(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.150n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135533
PNG
(US8853258, 184)
Show SMILES CC(=O)c1ccc(cc1F)-c1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1
Show InChI InChI=1/C20H22FNO5S/c1-13(23)17-9-8-16(12-18(17)21)15-6-4-14(5-7-15)10-11-20(2,19(24)22-25)28(3,26)27/h4-9,12,25H,10-11H2,1-3H3,(H,22,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.155n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135528
PNG
(US8853258, 179)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccc(OCCCN2CCOCC2)cc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C25H34N2O6S/c1-25(24(28)26-29,34(2,30)31)13-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)33-17-3-14-27-15-18-32-19-16-27/h4-11,29H,3,12-19H2,1-2H3,(H,26,28)/t25-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
PDB
UniChem
PDB
US Patent
n/an/a 0.172n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM135496
PNG
(US8853258, 108)
Show SMILES CC(=O)c1ccc(cc1)-c1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1
Show InChI InChI=1/C20H23NO5S/c1-14(22)16-8-10-18(11-9-16)17-6-4-15(5-7-17)12-13-20(2,19(23)21-24)27(3,25)26/h4-11,24H,12-13H2,1-3H3,(H,21,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.176n/an/an/an/a8.0n/a



Pfizer Inc.

US Patent


Assay Description
IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening Lpx...


US Patent US8853258 (2014)


BindingDB Entry DOI: 10.7270/Q25M64DP
More data for this
Ligand-Target Pair
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