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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'hanning' and Initial = 'c'   
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14754
PNG
(1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoq...)
Show SMILES COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
Show InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat lung cAMP-phosphodiesterase


J Med Chem 23: 1188-98 (1980)


BindingDB Entry DOI: 10.7270/Q22B917N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221806
PNG
(CHEMBL18267)
Show SMILES Clc1ccc(CN2C3=NCCN3C(=O)c3[nH]cnc23)cc1 |t:7|
Show InChI InChI=1S/C14H12ClN5O/c15-10-3-1-9(2-4-10)7-20-12-11(17-8-18-12)13(21)19-6-5-16-14(19)20/h1-4,8H,5-7H2,(H,17,18)
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7.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat lung cAMP-phosphodiesterase


J Med Chem 23: 1188-98 (1980)


BindingDB Entry DOI: 10.7270/Q22B917N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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5.23E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat lung cAMP-phosphodiesterase


J Med Chem 23: 1188-98 (1980)


BindingDB Entry DOI: 10.7270/Q22B917N
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Rattus norvegicus)
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labelled ligand binding to rat RIP2K preincubated for 10 mins followed by fluorescent-labelled ligand addition and measured...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length FLAG/His-tagged RIP2 measured after 2 hrs by ADP-Glo luminescence assay


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced IL8 production measured after 22 hrs by HTRF fluorescence ass...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50516676
PNG
(CHEMBL4473105)
Show SMILES COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H20N4O3S2/c1-20(2,3)29(25,26)18-8-13-14(9-16(18)27-4)21-10-22-19(13)24-12-5-6-17-15(7-12)23-11-28-17/h5-11H,1-4H3,(H,21,22,24)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labelled ligand binding to human RIP2K preincubated for 10 mins followed by fluorescent-labelled ligand addition and measur...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labelled ligand binding to human RIP2K preincubated for 10 mins followed by fluorescent-labelled ligand addition and measur...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NOD2 in human monocytes assessed as reduction in MDP-induced TNFalpha production preincubated for 30 mins followed by MDP-stimulation a...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a 26n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-induced TNFalpha production preincubated for 30 mins followed by MDP-stimulatio...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50516676
PNG
(CHEMBL4473105)
Show SMILES COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H20N4O3S2/c1-20(2,3)29(25,26)18-8-13-14(9-16(18)27-4)21-10-22-19(13)24-12-5-6-17-15(7-12)23-11-28-17/h5-11H,1-4H3,(H,21,22,24)
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n/an/a 374n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-induced TNFalpha production preincubated for 30 mins followed by MDP-stimulatio...


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TLR7 in human monocytes assessed as reduction in gardiquimod-induced IL8 production


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in human monocytes assessed as reduction in LPS-induced TNFalpha production


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Toll-like receptor 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TLR2 in HEK293 cells assessed as reduction in Pam2CSK4-induced IL8 production


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TLR9 in human monocytes assessed as reduction in CpG-ODN-induced IL8 production


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Interleukin-1 receptor type 1


(Homo sapiens)
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of IL1R in human monocytes assessed as reduction in IL1beta-induced TNFalpha production


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50516676
PNG
(CHEMBL4473105)
Show SMILES COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H20N4O3S2/c1-20(2,3)29(25,26)18-8-13-14(9-16(18)27-4)21-10-22-19(13)24-12-5-6-17-15(7-12)23-11-28-17/h5-11H,1-4H3,(H,21,22,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG (1159 residues) expressed in CHOK1 cells at -80 mV holding potential measured after 5 mins by QPatch electrophysiology method


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50516678
PNG
(CHEMBL4516875)
Show SMILES [Ca;v2].[#6]C([#6])([#6])S(=O)(=O)c1cc2c(-[#7]-c3ccc4scnc4c3)ncnc2cc1-[#8]-[#6]-[#6]-[#8]P([#8])([#8])=O
Show InChI InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG (1159 residues) expressed in CHOK1 cells at -80 mV holding potential measured after 5 mins by QPatch electrophysiology method


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50516678
PNG
(CHEMBL4516875)
Show SMILES [Ca;v2].[#6]C([#6])([#6])S(=O)(=O)c1cc2c(-[#7]-c3ccc4scnc4c3)ncnc2cc1-[#8]-[#6]-[#6]-[#8]P([#8])([#8])=O
Show InChI InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50516677
PNG
(CHEMBL4514780)
Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG (1159 residues) expressed in CHOK1 cells at -80 mV holding potential measured after 5 mins by QPatch electrophysiology method


J Med Chem 62: 6482-6494 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00575
BindingDB Entry DOI: 10.7270/Q2WS8XKF
More data for this
Ligand-Target Pair