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Compile Data Set for Download or QSAR

Found 1081 hits with Last Name = 'warmus' and Initial = 'js'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255538
PNG
((4-(4-(3-chlorobenzyloxy)-3-methylbenzoyl)piperazi...)
Show SMILES Cc1cc(ccc1OCc1cccc(Cl)c1)C(=O)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C24H27ClN2O4/c1-17-14-19(7-8-21(17)31-16-18-4-2-5-20(25)15-18)23(28)26-9-11-27(12-10-26)24(29)22-6-3-13-30-22/h2,4-5,7-8,14-15,22H,3,6,9-13,16H2,1H3
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23.9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255483
PNG
(4-(3-chloro-4-(3-chlorobenzyloxy)benzoyl)-1-methyl...)
Show SMILES CN1CCN(CC1=O)C(=O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C19H18Cl2N2O3/c1-22-7-8-23(11-18(22)24)19(25)14-5-6-17(16(21)10-14)26-12-13-3-2-4-15(20)9-13/h2-6,9-10H,7-8,11-12H2,1H3
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37.2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Caspase


(Homo sapiens (Human))
BDBM50071542
PNG
((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-5-[2-(...)
Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,19?/m0/s1
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82n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)


Bioorg Med Chem Lett 8: 2309-14 (1999)


BindingDB Entry DOI: 10.7270/Q2F47N9K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255768
PNG
(2-(4-chloro-5-(3-chlorobenzyloxy)pyridin-2-yl)-1,3...)
Show SMILES Clc1cccc(COc2cnc(cc2Cl)-c2nnco2)c1
Show InChI InChI=1S/C14H9Cl2N3O2/c15-10-3-1-2-9(4-10)7-20-13-6-17-12(5-11(13)16)14-19-18-8-21-14/h1-6,8H,7H2
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>100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255662
PNG
(3-chloro-4-(3-chlorobenzyloxy)-N-(4-hydroxybutyl)b...)
Show SMILES OCCCCNC(=O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2NO3/c19-15-5-3-4-13(10-15)12-24-17-7-6-14(11-16(17)20)18(23)21-8-1-2-9-22/h3-7,10-11,22H,1-2,8-9,12H2,(H,21,23)
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>100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Caspase


(Homo sapiens (Human))
BDBM50071543
PNG
((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-4-oxo-...)
Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl
Show InChI InChI=1S/C20H23Cl3N2O7/c1-9(2)19(24-10(3)26)20(31)25-14(7-16(28)29)15(27)8-32-17(30)6-11-12(21)4-5-13(22)18(11)23/h4-5,9,14,19H,6-8H2,1-3H3,(H,24,26)(H,25,31)(H,28,29)/t14-,19?/m0/s1
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113n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)


Bioorg Med Chem Lett 8: 2309-14 (1999)


BindingDB Entry DOI: 10.7270/Q2F47N9K
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133601
PNG
(CHEMBL3633251)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
Show InChI InChI=1S/C14H16N2O4S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)15-14(21)16(11)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,15,18,21)
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151n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133602
PNG
(CHEMBL3633250)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
Show InChI InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
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174n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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316n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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347n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133603
PNG
(CHEMBL3633248)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-9(11(5-8)21-2)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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372n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133600
PNG
(CHEMBL3633457)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
Show InChI InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)
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501n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
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
Caspase


(Homo sapiens (Human))
BDBM50071541
PNG
((S)-3-(benzyloxycarbonylamino)-4-oxo-5-(3-phenylpr...)
Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1
Show InChI InChI=1S/C22H23NO7/c24-19(15-29-21(27)12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-22(28)30-14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,23,28)(H,25,26)/t18-/m0/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme


Bioorg Med Chem Lett 8: 2309-14 (1999)


BindingDB Entry DOI: 10.7270/Q2F47N9K
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-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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>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-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-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
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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>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 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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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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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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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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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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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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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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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
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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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
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226864
PNG
(US9328096, 557)
Show SMILES Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(c(Cl)cc3Cl)-c3ncccc3F)n(n2)-c2ccccc2)ccn1
Show InChI InChI=1S/C28H20Cl2FN7O2/c29-20-13-21(30)19(12-18(20)26-22(31)7-4-9-34-26)27(39)36-25-14-23(37-38(25)17-5-2-1-3-6-17)28(40)35-15-16-8-10-33-24(32)11-16/h1-14H,15H2,(H2,32,33)(H,35,40)(H,36,39)
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n/an/a 1.02n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM227148
PNG
(US9328096, 836)
Show SMILES Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(c(F)cc3Cl)-c3ncccc3F)n(n2)-c2ccccc2)ccn1
Show InChI InChI=1S/C28H20ClF2N7O2/c29-20-13-22(31)19(26-21(30)7-4-9-34-26)12-18(20)27(39)36-25-14-23(37-38(25)17-5-2-1-3-6-17)28(40)35-15-16-8-10-33-24(32)11-16/h1-14H,15H2,(H2,32,33)(H,35,40)(H,36,39)
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n/an/a 1.04n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226929
PNG
(US9328096, 617)
Show SMILES Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(c(Cl)cc3Cl)-c3ccccn3)n(n2)-c2ccccc2)ccn1
Show InChI InChI=1S/C28H21Cl2N7O2/c29-21-14-22(30)20(13-19(21)23-8-4-5-10-32-23)27(38)35-26-15-24(36-37(26)18-6-2-1-3-7-18)28(39)34-16-17-9-11-33-25(31)12-17/h1-15H,16H2,(H2,31,33)(H,34,39)(H,35,38)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226759
PNG
(US9328096, 452)
Show SMILES Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(c(Cl)cc3Cl)-c3ccc(F)cn3)n(n2)-c2ccccc2)ccn1
Show InChI InChI=1S/C28H20Cl2FN7O2/c29-21-12-22(30)20(11-19(21)23-7-6-17(31)15-34-23)27(39)36-26-13-24(37-38(26)18-4-2-1-3-5-18)28(40)35-14-16-8-9-33-25(32)10-16/h1-13,15H,14H2,(H2,32,33)(H,35,40)(H,36,39)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226847
PNG
(US9328096, 540)
Show SMILES Cc1n[nH]cc1NC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)-c2ncccc2F)n(n1)-c1ccccc1
Show InChI InChI=1S/C26H18Cl2FN7O2/c1-14-22(13-31-34-14)32-26(38)21-12-23(36(35-21)15-6-3-2-4-7-15)33-25(37)17-10-16(18(27)11-19(17)28)24-20(29)8-5-9-30-24/h2-13H,1H3,(H,31,34)(H,32,38)(H,33,37)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226611
PNG
(US9328096, 304)
Show SMILES Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(c(F)cc3Cl)-c3ccccn3)n(n2)-c2ccccc2)ccn1
Show InChI InChI=1S/C28H21ClFN7O2/c29-21-14-22(30)20(23-8-4-5-10-32-23)13-19(21)27(38)35-26-15-24(36-37(26)18-6-2-1-3-7-18)28(39)34-16-17-9-11-33-25(31)12-17/h1-15H,16H2,(H2,31,33)(H,34,39)(H,35,38)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226527
PNG
(US9328096, 220)
Show SMILES Cc1n[nH]c(C)c1NC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)-c2ccccn2)n(n1)-c1ccccc1
Show InChI InChI=1S/C27H21Cl2N7O2/c1-15-25(16(2)34-33-15)32-27(38)23-14-24(36(35-23)17-8-4-3-5-9-17)31-26(37)19-12-18(20(28)13-21(19)29)22-10-6-7-11-30-22/h3-14H,1-2H3,(H,31,37)(H,32,38)(H,33,34)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226486
PNG
(US9328096, 179)
Show SMILES Fc1cccnc1-c1cc(C(=O)Nc2cc(nn2-c2ccccc2)C(=O)NCc2cn[nH]c2)c(Cl)cc1Cl
Show InChI InChI=1S/C26H18Cl2FN7O2/c27-19-10-20(28)18(9-17(19)24-21(29)7-4-8-30-24)25(37)34-23-11-22(26(38)31-12-15-13-32-33-14-15)35-36(23)16-5-2-1-3-6-16/h1-11,13-14H,12H2,(H,31,38)(H,32,33)(H,34,37)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226998
PNG
(US9328096, 686)
Show SMILES CNc1ccc(CNC(=O)c2cc(NC(=O)c3cc(c(F)cc3Cl)-c3ccccn3)n(n2)-c2ccccc2)cn1
Show InChI InChI=1S/C29H23ClFN7O2/c1-32-26-11-10-18(16-34-26)17-35-29(40)25-15-27(38(37-25)19-7-3-2-4-8-19)36-28(39)20-13-21(23(31)14-22(20)30)24-9-5-6-12-33-24/h2-16H,17H2,1H3,(H,32,34)(H,35,40)(H,36,39)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226353
PNG
(US9328096, 46)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1cc(nn1-c1ccccc1)C(=O)NCc1cn[nH]c1)-c1ccccn1
Show InChI InChI=1S/C26H19Cl2N7O2/c27-20-11-21(28)19(10-18(20)22-8-4-5-9-29-22)25(36)33-24-12-23(26(37)30-13-16-14-31-32-15-16)34-35(24)17-6-2-1-3-7-17/h1-12,14-15H,13H2,(H,30,37)(H,31,32)(H,33,36)
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Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226346
PNG
(US9328096, 39)
Show SMILES Fc1cc(Cl)c(cc1-c1ncccc1F)C(=O)Nc1cc(nn1-c1ccccc1)C(=O)NCc1cn[nH]c1
Show InChI InChI=1S/C26H18ClF2N7O2/c27-19-10-21(29)18(24-20(28)7-4-8-30-24)9-17(19)25(37)34-23-11-22(26(38)31-12-15-13-32-33-14-15)35-36(23)16-5-2-1-3-6-16/h1-11,13-14H,12H2,(H,31,38)(H,32,33)(H,34,37)
PDB

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UniChem
US Patent
n/an/a 1.94n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM227052
PNG
(US9328096, 740)
Show SMILES Fc1cccnc1-c1cc(C(=O)Nc2cc(nn2-c2ccccc2)C(=O)NCc2cncnc2)c(Cl)cc1Cl
Show InChI InChI=1S/C27H18Cl2FN7O2/c28-20-10-21(29)19(9-18(20)25-22(30)7-4-8-33-25)26(38)35-24-11-23(36-37(24)17-5-2-1-3-6-17)27(39)34-14-16-12-31-15-32-13-16/h1-13,15H,14H2,(H,34,39)(H,35,38)
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US Patent
n/an/a 2.02n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226514
PNG
(US9328096, 207)
Show SMILES Nc1cccc(CNC(=O)c2cc(NC(=O)c3cc(c(F)cc3Cl)-c3ncccc3F)n(n2)-c2ccccc2)n1
Show InChI InChI=1S/C28H20ClF2N7O2/c29-20-13-22(31)19(26-21(30)9-5-11-33-26)12-18(20)27(39)36-25-14-23(37-38(25)17-7-2-1-3-8-17)28(40)34-15-16-6-4-10-24(32)35-16/h1-14H,15H2,(H2,32,35)(H,34,40)(H,36,39)
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US Patent
n/an/a 2.06n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226999
PNG
(US9328096, 687)
Show SMILES Oc1ccc(CNC(=O)c2cc(NC(=O)c3cc(c(F)cc3Cl)-c3ccccn3)n(n2)-c2ccccc2)nc1
Show InChI InChI=1S/C28H20ClFN6O3/c29-22-13-23(30)21(24-8-4-5-11-31-24)12-20(22)27(38)34-26-14-25(35-36(26)18-6-2-1-3-7-18)28(39)33-15-17-9-10-19(37)16-32-17/h1-14,16,37H,15H2,(H,33,39)(H,34,38)
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n/an/a 2.27n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226472
PNG
(US9328096, 165)
Show SMILES Cc1n[nH]c(C)c1NC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)-c2ncccc2F)n(n1)-c1ccccc1
Show InChI InChI=1S/C27H20Cl2FN7O2/c1-14-24(15(2)35-34-14)33-27(39)22-13-23(37(36-22)16-7-4-3-5-8-16)32-26(38)18-11-17(19(28)12-20(18)29)25-21(30)9-6-10-31-25/h3-13H,1-2H3,(H,32,38)(H,33,39)(H,34,35)
PDB

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UniChem
US Patent
n/an/a 2.45n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226881
PNG
(US9328096, 574)
Show SMILES Fc1cccnc1-c1cc(C(=O)Nc2cc(nn2-c2ccccc2)C(=O)NCc2ccno2)c(Cl)cc1Cl
Show InChI InChI=1S/C26H17Cl2FN6O3/c27-19-12-20(28)18(11-17(19)24-21(29)7-4-9-30-24)25(36)33-23-13-22(26(37)31-14-16-8-10-32-38-16)34-35(23)15-5-2-1-3-6-15/h1-13H,14H2,(H,31,37)(H,33,36)
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US Patent
n/an/a 2.46n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226481
PNG
(US9328096, 174)
Show SMILES Fc1cccnc1-c1cc(C(=O)Nc2cc(nn2-c2ccccc2)C(=O)NCc2cn[nH]n2)c(Cl)cc1Cl
Show InChI InChI=1S/C25H17Cl2FN8O2/c26-18-10-19(27)17(9-16(18)23-20(28)7-4-8-29-23)24(37)32-22-11-21(25(38)30-12-14-13-31-35-33-14)34-36(22)15-5-2-1-3-6-15/h1-11,13H,12H2,(H,30,38)(H,32,37)(H,31,33,35)
PDB

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n/an/a 2.53n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226483
PNG
(US9328096, 176)
Show SMILES Fc1ccc(nc1)-c1cc(C(=O)Nc2cc(nn2-c2ccccc2)C(=O)NCc2cn[nH]c2)c(Cl)cc1Cl
Show InChI InChI=1S/C26H18Cl2FN7O2/c27-20-9-21(28)19(8-18(20)22-7-6-16(29)14-30-22)25(37)34-24-10-23(26(38)31-11-15-12-32-33-13-15)35-36(24)17-4-2-1-3-5-17/h1-10,12-14H,11H2,(H,31,38)(H,32,33)(H,34,37)
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US Patent
n/an/a 2.60n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
Tyrosine kinase receptor A (TrkA)


(Homo sapiens (Human))
BDBM226992
PNG
(US9328096, 680)
Show SMILES Cc1ccc(CNC(=O)c2cc(NC(=O)c3cc(c(F)cc3Cl)-c3ccccn3)n(n2)-c2ccccc2)c(N)n1
Show InChI InChI=1S/C29H23ClFN7O2/c1-17-10-11-18(27(32)35-17)16-34-29(40)25-15-26(38(37-25)19-7-3-2-4-8-19)36-28(39)20-13-21(23(31)14-22(20)30)24-9-5-6-12-33-24/h2-15H,16H2,1H3,(H2,32,35)(H,34,40)(H,36,39)
PDB

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US Patent
n/an/a 2.65n/an/an/an/an/a37



Pfizer Inc.

US Patent


Assay Description
TRKA co-expressed with p75: The assays are based upon DiscoveRx's proprietary Enzyme Fragment Complementation (EFC) technology. In the case of the TR...


US Patent US9328096 (2016)


BindingDB Entry DOI: 10.7270/Q2FN152J
More data for this
Ligand-Target Pair
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