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PubMed code 26298497

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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 1


(Homo sapiens (Human))
BDBM120095
PNG
(US8697715, 39 | US9259470, 39)
Show SMILES Cn1nccc1Nc1nccc(n1)-c1ccn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)c1 |r|
Show InChI InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
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PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin)


Bioorg Med Chem Lett 25: 4047-56 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r|
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
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PC cid
PC sid
UniChem
PubMed
n/an/a 1n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) after 45 mins by IMAP assay


Bioorg Med Chem Lett 25: 4047-56 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM120095
PNG
(US8697715, 39 | US9259470, 39)
Show SMILES Cn1nccc1Nc1nccc(n1)-c1ccn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)c1 |r|
Show InChI InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
PDB
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PC cid
PC sid
PDB
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PDB
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ERK1 (unknown origin)


Bioorg Med Chem Lett 25: 4047-56 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r|
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ERK1 (unknown origin) after 45 mins by IMAP assay


Bioorg Med Chem Lett 25: 4047-56 (2015)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%