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Compile Data Set for Download or QSAR

Found 675 hits with Last Name = 'knafels' and Initial = 'jd'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50200120
PNG
(CHEMBL260091 | CHIR-090 | US10875832, Compound ChI...)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50478376
PNG
(BB-78485 | CHEMBL261713)
Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50074960
PNG
((R)-2-(3,4-Dimethoxy-5-propyl-phenyl)-4,5-dihydro-...)
Show SMILES CCCc1cc(cc(OC)c1OC)C1=N[C@H](CO1)C(=O)NO
Show InChI InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50483375
PNG
(CHEMBL1236446)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O
Show InChI InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1
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650n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
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
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 3


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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-20


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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
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
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
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
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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
Interstitial collagenase


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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 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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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 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
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 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
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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 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
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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 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-14 (MMP14)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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 16


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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 15


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250852
PNG
(CHEMBL4078217)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(Cc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)25-9-12(10-25)13-6-7-26(24-13)8-11-4-2-1-3-5-11/h1-7,12,14H,8-10H2
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250859
PNG
(CHEMBL4097203)
Show SMILES Fc1ccc(cc1F)-n1ccc(n1)C1CN(C1)C(=O)OC(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H11F8N3O2/c17-10-2-1-9(5-11(10)18)27-4-3-12(25-27)8-6-26(7-8)14(28)29-13(15(19,20)21)16(22,23)24/h1-5,8,13H,6-7H2
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluor...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250848
PNG
(CHEMBL4059676)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H13F6N3O2/c17-15(18,19)13(16(20,21)22)27-14(26)24-8-10(9-24)12-6-7-25(23-12)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluor...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
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
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250855
PNG
(CHEMBL4077745)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1cc(-c2ccccc2)n(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H17F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)30-12-15(13-30)17-11-18(14-7-3-1-4-8-14)31(29-17)16-9-5-2-6-10-16/h1-11,15,19H,12-13H2
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluor...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50484911
PNG
(CHEMBL2012204)
Show SMILES Cc1cc(no1)[C@H](O)[C@](C)(OCc1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H22N2O5/c1-14-12-18(23-28-14)19(24)21(2,20(25)22-26)27-13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12,19,24,26H,13H2,1-2H3,(H,22,25)/t19-,21-/m0/s1
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n/an/a 0.376n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250850
PNG
(CHEMBL4089505)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1nc(no1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluor...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50484910
PNG
(CHEMBL2012200)
Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ccn[nH]1)C(=O)NO
Show InChI InChI=1S/C20H21N3O4/c1-20(19(25)23-26,18(24)17-11-12-21-22-17)27-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,18,24,26H,13H2,1H3,(H,21,22)(H,23,25)/t18-,20-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50484904
PNG
(CHEMBL2012203)
Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ccon1)C(=O)NO
Show InChI InChI=1S/C20H20N2O5/c1-20(19(24)21-25,18(23)17-11-12-27-22-17)26-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,18,23,25H,13H2,1H3,(H,21,24)/t18-,20-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250852
PNG
(CHEMBL4078217)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(Cc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)25-9-12(10-25)13-6-7-26(24-13)8-11-4-2-1-3-5-11/h1-7,12,14H,8-10H2
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n/an/a 0.410n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluor...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250855
PNG
(CHEMBL4077745)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1cc(-c2ccccc2)n(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H17F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)30-12-15(13-30)17-11-18(14-7-3-1-4-8-14)31(29-17)16-9-5-2-6-10-16/h1-11,15,19H,12-13H2
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n/an/a 0.490n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50466664
PNG
(CHEMBL4292341)
Show SMILES OCc1cccc(c1)-c1c[nH]c2ncnc(-c3ccc4CC[C@H](NC#N)c4c3)c12
Show InChI InChI=1S/C23H19N5O/c24-12-26-20-7-6-15-4-5-17(9-18(15)20)22-21-19(10-25-23(21)28-13-27-22)16-3-1-2-14(8-16)11-29/h1-5,8-10,13,20,26,29H,6-7,11H2,(H,25,27,28)/t20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50466668
PNG
(CHEMBL4280180)
Show SMILES COCCc1c[nH]c2ncnc(-c3ccc4OCCN(C(=O)C=C)c4c3)c12
Show InChI InChI=1S/C20H20N4O3/c1-3-17(25)24-7-9-27-16-5-4-13(10-15(16)24)19-18-14(6-8-26-2)11-21-20(18)23-12-22-19/h3-5,10-12H,1,6-9H2,2H3,(H,21,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50466679
PNG
(CHEMBL4288086)
Show SMILES COCCc1c[nH]c2ncnc(-c3cccc(NC(=O)C=C)c3)c12
Show InChI InChI=1S/C18H18N4O2/c1-3-15(23)22-14-6-4-5-12(9-14)17-16-13(7-8-24-2)10-19-18(16)21-11-20-17/h3-6,9-11H,1,7-8H2,2H3,(H,22,23)(H,19,20,21)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50485077
PNG
(CHEMBL2023517)
Show SMILES C[C@@](CCn1ccc(cc1=O)-c1ccc(Cl)c(F)c1F)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C17H17ClF2N2O5S/c1-17(16(24)21-25,28(2,26)27)6-8-22-7-5-10(9-13(22)23)11-3-4-12(18)15(20)14(11)19/h3-5,7,9,25H,6,8H2,1-2H3,(H,21,24)/t17-/m1/s1
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n/an/a 0.520n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass sp...


J Med Chem 55: 1662-70 (2012)


Article DOI: 10.1021/jm2014875
BindingDB Entry DOI: 10.7270/Q2W38050
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50485061
PNG
(CHEMBL2023524)
Show SMILES C[C@@](CCn1ccc(cc1=O)-c1ccc(cc1)-n1nccn1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C19H21N5O5S/c1-19(18(26)22-27,30(2,28)29)8-12-23-11-7-15(13-17(23)25)14-3-5-16(6-4-14)24-20-9-10-21-24/h3-7,9-11,13,27H,8,12H2,1-2H3,(H,22,26)/t19-/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass sp...


J Med Chem 55: 1662-70 (2012)


Article DOI: 10.1021/jm2014875
BindingDB Entry DOI: 10.7270/Q2W38050
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50484896
PNG
(CHEMBL2012205)
Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1cc(CO)on1)C(=O)NO
Show InChI InChI=1S/C21H22N2O6/c1-21(20(26)22-27,19(25)18-11-17(12-24)29-23-18)28-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,19,24-25,27H,12-13H2,1H3,(H,22,26)/t19-,21-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50483411
PNG
(CHEMBL1668464)
Show SMILES C[C@@H](N)[C@@H](NC(=O)N1CCN(CC1)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C23H27N5O3/c1-17(24)21(22(29)26-31)25-23(30)28-15-13-27(14-16-28)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21,31H,13-16,24H2,1H3,(H,25,30)(H,26,29)/t17-,21-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250859
PNG
(CHEMBL4097203)
Show SMILES Fc1ccc(cc1F)-n1ccc(n1)C1CN(C1)C(=O)OC(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H11F8N3O2/c17-10-2-1-9(5-11(10)18)27-4-3-12(25-27)8-6-26(7-8)14(28)29-13(15(19,20)21)16(22,23)24/h1-5,8,13H,6-7H2
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n/an/a 0.670n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50466663
PNG
(CHEMBL4287845)
Show SMILES N#CN[C@H]1CCc2ccc(cc12)-c1ncnc2[nH]cc(-c3ccccc3)c12
Show InChI InChI=1S/C22H17N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-11,13,19,25H,8-9H2,(H,24,26,27)/t19-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50466676
PNG
(CHEMBL4279720)
Show SMILES C[C@@]1(CCc2ccc(cc12)-c1ncnc2[nH]ccc12)NC#N
Show InChI InChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250854
PNG
(CHEMBL4079190)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(n1)-c1cnccn1)C(F)(F)F
Show InChI InChI=1S/C14H11F6N5O2/c15-13(16,17)11(14(18,19)20)27-12(26)24-6-8(7-24)9-1-4-25(23-9)10-5-21-2-3-22-10/h1-5,8,11H,6-7H2
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n/an/a 0.740n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluor...


J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50484916
PNG
(CHEMBL2012199)
Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1c[nH]cn1)C(=O)NO
Show InChI InChI=1S/C20H21N3O4/c1-20(19(25)23-26,18(24)17-11-21-13-22-17)27-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,13,18,24,26H,12H2,1H3,(H,21,22)(H,23,25)/t18-,20-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50484895
PNG
(CHEMBL2012202)
Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ccno1)C(=O)NO
Show InChI InChI=1S/C20H20N2O5/c1-20(19(24)22-25,18(23)17-11-12-21-27-17)26-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,18,23,25H,13H2,1H3,(H,22,24)/t18-,20-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50466665
PNG
(CHEMBL4292320)
Show SMILES CS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(ccc12)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H16N6O2S/c1-26(24,25)23-15-7-14(20-8-18)13-6-10(2-3-11(13)15)16-12-4-5-19-17(12)22-9-21-16/h2-6,9,14-15,20,23H,7H2,1H3,(H,19,21,22)/t14-,15+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK...


J Med Chem 61: 10665-10699 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01308
BindingDB Entry DOI: 10.7270/Q25T3P53
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50485056
PNG
(CHEMBL2023515)
Show SMILES C[C@@](CCn1ccc(cc1=O)-c1ccc(Cl)cc1F)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C17H18ClFN2O5S/c1-17(16(23)20-24,27(2,25)26)6-8-21-7-5-11(9-15(21)22)13-4-3-12(18)10-14(13)19/h3-5,7,9-10,24H,6,8H2,1-2H3,(H,20,23)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass sp...


J Med Chem 55: 1662-70 (2012)


Article DOI: 10.1021/jm2014875
BindingDB Entry DOI: 10.7270/Q2W38050
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50382322
PNG
(CHEMBL2024689)
Show SMILES CCc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(n1)-c1cccc(C)n1
Show InChI InChI=1S/C20H19N5O/c1-4-15-11-18(25(23-15)19-7-5-6-13(2)22-19)14-8-9-17-16(10-14)20(26)24(3)12-21-17/h5-12H,4H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50382321
PNG
(CHEMBL2024688)
Show SMILES Cc1cnn(c1-c1ccc2nc[nH]c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C18H15N5O/c1-11-9-21-23(16-5-3-4-12(2)22-16)17(11)13-6-7-15-14(8-13)18(24)20-10-19-15/h3-10H,1-2H3,(H,19,20,24)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
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