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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 205.2
BDBM50354357
Purchase
Wt: 189.2
BDBM50011539
Wt: 200.2
BDBM50011546
Wt: 186.2
BDBM50011547
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Wt: 160.1
BDBM50011537
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Wt: 185.2
BDBM50011540
Wt: 199.2
BDBM50011548
Wt: 185.2
BDBM50011549
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Wt: 134.1
BDBM50058690
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Wt: 200.2
BDBM50058512
Wt: 211.2
BDBM50058514
Wt: 204.2
BDBM50058515
Wt: 148.1
BDBM50058691
Wt: 176.2
BDBM50058692
Wt: 203.2
BDBM225886
Displayed 1 to 15 (of 215 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display   
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
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225886
PNG
(MAP04)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C#N
Show InChI InChI=1S/C10H9N3S/c1-5-3-6(2)13-10-8(5)9(12)7(4-11)14-10/h3H,12H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058514
PNG
(CHEMBL3326655)
Show SMILES N(c1ccncc1)c1ncnn2cccc12
Show InChI InChI=1S/C11H9N5/c1-2-10-11(13-8-14-16(10)7-1)15-9-3-5-12-6-4-9/h1-8H,(H,12,13,14,15)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 2.25E+3n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50058515
PNG
(CHEMBL3326656)
Show SMILES C1CN(CCO1)c1ncnn2cccc12
Show InChI InChI=1S/C10H12N4O/c1-2-9-10(11-8-12-14(9)3-1)13-4-6-15-7-5-13/h1-3,8H,4-7H2
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n/an/a 5.00E+3n/an/an/an/an/an/a



Sphaera Pharma Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay


Bioorg Med Chem Lett 25: 3142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.007
BindingDB Entry DOI: 10.7270/Q2JQ12SB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin expressed in FreeStyle 293 expression system using FITC-epsilonAcp-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-...


Bioorg Med Chem 24: 6066-6074 (2016)


Article DOI: 10.1016/j.bmc.2016.09.065
BindingDB Entry DOI: 10.7270/Q2JW8GVK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011548
PNG
(CHEMBL3262567)
Show SMILES Cc1cc(cnc1N)-c1cccc(N)c1
Show InChI InChI=1S/C12H13N3/c1-8-5-10(7-15-12(8)14)9-3-2-4-11(13)6-9/h2-7H,13H2,1H3,(H2,14,15)
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n/an/an/a 6.80E+4n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011549
PNG
(CHEMBL3262568)
Show SMILES Nc1cccc(c1)-c1ccc(N)nc1
Show InChI InChI=1S/C11H11N3/c12-10-3-1-2-8(6-10)9-4-5-11(13)14-7-9/h1-7H,12H2,(H2,13,14)
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n/an/an/a 5.10E+5n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058512
PNG
(CHEMBL3326653)
Show SMILES N(c1cn[nH]c1)c1ncnn2cccc12
Show InChI InChI=1S/C9H8N6/c1-2-8-9(10-6-13-15(8)3-1)14-7-4-11-12-5-7/h1-6H,(H,11,12)(H,10,13,14)
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n/an/an/a 1.70E+4n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058514
PNG
(CHEMBL3326655)
Show SMILES N(c1ccncc1)c1ncnn2cccc12
Show InChI InChI=1S/C11H9N5/c1-2-10-11(13-8-14-16(10)7-1)15-9-3-5-12-6-4-9/h1-8H,(H,12,13,14,15)
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n/an/an/a 8.70E+3n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058515
PNG
(CHEMBL3326656)
Show SMILES C1CN(CCO1)c1ncnn2cccc12
Show InChI InChI=1S/C10H12N4O/c1-2-9-10(11-8-12-14(9)3-1)13-4-6-15-7-5-13/h1-3,8H,4-7H2
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n/an/an/a 5.10E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011537
PNG
(CHEMBL3262562)
Show SMILES Nc1cccc(c1)-c1cnco1
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2
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n/an/an/a 2.20E+5n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058690
PNG
(CHEMBL3326650)
Show SMILES Nc1ncnn2cccc12
Show InChI InChI=1S/C6H6N4/c7-6-5-2-1-3-10(5)9-4-8-6/h1-4H,(H2,7,8,9)
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n/an/an/a 8.80E+4n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058691
PNG
(CHEMBL3326651)
Show SMILES CNc1ncnn2cccc12
Show InChI InChI=1S/C7H8N4/c1-8-7-6-3-2-4-11(6)10-5-9-7/h2-5H,1H3,(H,8,9,10)
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n/an/an/a 1.55E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50058692
PNG
(CHEMBL3326652)
Show SMILES CC(C)Nc1ncnn2cccc12
Show InChI InChI=1S/C9H12N4/c1-7(2)12-9-8-4-3-5-13(8)11-6-10-9/h3-7H,1-2H3,(H,10,11,12)
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n/an/an/a 1.25E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 24: 4546-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.071
BindingDB Entry DOI: 10.7270/Q2NG4S9D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011540
PNG
(CHEMBL3262564)
Show SMILES Nc1cccc(c1)-c1cccnc1N
Show InChI InChI=1S/C11H11N3/c12-9-4-1-3-8(7-9)10-5-2-6-14-11(10)13/h1-7H,12H2,(H2,13,14)
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n/an/an/a 6.50E+4n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011539
PNG
(CHEMBL3262563)
Show SMILES Cc1onc(N)c1-c1cccc(N)c1
Show InChI InChI=1S/C10H11N3O/c1-6-9(10(12)13-14-6)7-3-2-4-8(11)5-7/h2-5H,11H2,1H3,(H2,12,13)
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n/an/an/a 3.51E+5n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011546
PNG
(CHEMBL3262565)
Show SMILES CNc1ncc(cn1)-c1cccc(N)c1
Show InChI InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-3-2-4-10(12)5-8/h2-7H,12H2,1H3,(H,13,14,15)
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n/an/an/a 2.80E+4n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011547
PNG
(CHEMBL3262566)
Show SMILES Nc1cccc(c1)-c1cnc(N)nc1
Show InChI InChI=1S/C10H10N4/c11-9-3-1-2-7(4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)
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n/an/an/a 1.75E+5n/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged C-terminal Avi-tagged MAP4K4 (unknown origin) expressed in baculovirus expression system by surface plasmon...


J Med Chem 57: 3484-93 (2014)


Article DOI: 10.1021/jm500155b
BindingDB Entry DOI: 10.7270/Q2M046ZR
More data for this
Ligand-Target Pair