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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'jackson' and Initial = 'pa'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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303n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged EGFR (668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin) after 1 hr by FRET-based assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK2 (unknown origin) after 1 hr


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) after 1 hr


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Exportin-1


(Homo sapiens (Human))
BDBM50245464
PNG
(CHEBI:52646 | LEPTOMYCIN B)
Show SMILES CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O |r,c:9|
Show InChI InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50245477
PNG
(CHEMBL4073900)
Show SMILES CCCCCC\C=C/CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](NC(=O)\C=C\1)C(C)C |r,t:64|
Show InChI InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b15-14-,22-19+/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of human calpain 1 protease using Ac-LLY-AFC as substrate after 1 hr by fluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259808
PNG
(US9505766, 74 | US9505766, CN-NHiPr (7))
Show SMILES CC(C)NC(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C23H26N6O2/c1-14(2)28-23(31)17(12-24)11-18-19(16-7-5-15(3)6-8-16)20-21(25)26-13-27-22(20)29(18)9-4-10-30/h5-8,11,13-14,30H,4,9-10H2,1-3H3,(H,28,31)(H2,25,26,27)/b17-11+
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n/an/a 5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259806
PNG
(US9505766, CN-OtBu (5))
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)OC(C)(C)C)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+
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n/an/a 7n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Exportin-1


(Homo sapiens (Human))
BDBM50245476
PNG
(CHEMBL4088268)
Show SMILES CC\C(\C=C\[C@H]1CC=CC(=O)O1)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C |r,c:7|
Show InChI InChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-/t24-,25+,26-,27+,29-,31-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-PLAP (unknown origin)


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Exportin-1


(Homo sapiens (Human))
BDBM50245473
PNG
(CHEMBL4077955)
Show SMILES CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\C(C)C |r,c:9|
Show InChI InChI=1S/C15H22O2/c1-5-13(10-11(2)3)7-8-14-12(4)6-9-15(16)17-14/h6-12,14H,5H2,1-4H3/b8-7+,13-10-/t12-,14-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens (Human))
BDBM50245461
PNG
(CHEMBL4068569)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C(F)=C/C[C@H](C)OC2=O |r,c:20,t:10|
Show InChI InChI=1S/C19H21FO7/c1-10-6-7-13(20)17(23)18(24)14(21)5-3-4-11-8-12(26-2)9-15(22)16(11)19(25)27-10/h3-4,7-10,14,18,21-22,24H,5-6H2,1-2H3/b4-3+,13-7+/t10-,14-,18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-PLAP (unknown origin)


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259804
PNG
(US9505766, Me acrylate (2))
Show SMILES COC(=O)\C=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
Show InChI InChI=1S/C20H22N4O3/c1-13-4-6-14(7-5-13)17-15(8-9-16(26)27-2)24(10-3-11-25)20-18(17)19(21)22-12-23-20/h4-9,12,25H,3,10-11H2,1-2H3,(H2,21,22,23)/b9-8+
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n/an/a 250n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 480n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of EGF-stimulated wild type EGFR phosphorylation in human LoVo cells incubated for 2 hrs followed by EGF stimulation for 10 mins by ELISA


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259803
PNG
(US9505766, acrylonitrile (3))
Show SMILES Cc1ccc(cc1)-c1c(\C=C\C#N)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C19H19N5O/c1-13-5-7-14(8-6-13)16-15(4-2-9-20)24(10-3-11-25)19-17(16)18(21)22-12-23-19/h2,4-8,12,25H,3,10-11H2,1H3,(H2,21,22,23)/b4-2+
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n/an/a 750n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens (Human))
BDBM50245475
PNG
(CHEMBL4103122)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C(C)/C[C@H](C)OC2=O |r,t:10,19|
Show InChI InChI=1S/C20H24O7/c1-11-7-12(2)27-20(25)18-13(9-14(26-3)10-16(18)22)5-4-6-15(21)19(24)17(23)8-11/h4-5,8-10,12,15,19,21-22,24H,6-7H2,1-3H3/b5-4+,11-8-/t12-,15-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-PLAP (unknown origin)


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens (Human))
BDBM50245474
PNG
(CHEMBL4078847)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C(C)=C/C[C@H](C)OC2=O |r,c:20,t:10|
Show InChI InChI=1S/C20H24O7/c1-11-7-8-12(2)27-20(25)17-13(9-14(26-3)10-16(17)22)5-4-6-15(21)19(24)18(11)23/h4-5,7,9-10,12,15,19,21-22,24H,6,8H2,1-3H3/b5-4+,11-7-/t12-,15-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-PLAP (unknown origin)


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50220832
PNG
(CHEMBL8211 | N-ethylmaleimide)
Show SMILES CCN1C(=O)C=CC1=O |c:5|
Show InChI InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
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n/an/a 4.68E+4n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by liquid scintillation counting analysis


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50010912
PNG
(CHEMBL721 | acrolein | acrylaldehyde)
Show InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
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n/an/a 5.25E+4n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by liquid scintillation counting analysis


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50245462
PNG
(CHEBI:48058 | CHEMBL1600824)
Show SMILES CC(=O)C=C
Show InChI InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
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n/an/a 3.31E+5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by liquid scintillation counting analysis


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50226193
PNG
(Acrylamide | CHEBI:28619)
Show SMILES NC(=O)C=C
Show InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
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n/an/a 4.38E+8n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by liquid scintillation counting analysis


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50245463
PNG
(Acrylic Acid Methyl Ester | CHEBI:82482)
Show SMILES COC(=O)C=C
Show InChI InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
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n/an/a 4.61E+8n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by liquid scintillation counting analysis


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair