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BDBM104963 CHEMBL507361::US8575391, Q

SMILES: OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

InChI Key: InChIKey=SUDAHWBOROXANE-SECBINFHSA-N

Data: 10 IC50  2 Kd

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 104963   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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US Patent
n/an/a 5.20n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...


ACS Med Chem Lett 3: 416-421 (2012)


Article DOI: 10.1021/ml300049d
BindingDB Entry DOI: 10.7270/Q2GT5P80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay


Bioorg Med Chem 24: 3472-82 (2016)


BindingDB Entry DOI: 10.7270/Q251415P
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/an/a 31n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in absence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in presence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Fluo-Ahx-AGAGSGQLIDSNleANSFVGTR-NH2 as substrate after 60 mins by calipe...


J Med Chem 59: 7544-60 (2016)


BindingDB Entry DOI: 10.7270/Q29P33MR
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis


Bioorg Med Chem Lett 26: 186-93 (2015)


BindingDB Entry DOI: 10.7270/Q26M38NN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)