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BDBM120095 US8697715, 39::US9259470, 39

SMILES: Cn1nccc1Nc1nccc(n1)-c1ccn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)c1

InChI Key: InChIKey=RZUOCXOYPYGSKL-GOSISDBHSA-N

Data: 4 IC50

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 4 hits for monomerid = 120095   
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
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
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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US Patent
n/an/a 3.30n/an/an/an/a7.3n/a



Array BioPharma, Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US8697715 (2014)


BindingDB Entry DOI: 10.7270/Q2NV9GXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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Article
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)


Article DOI: 10.1016/j.bmcl.2015.07.093
BindingDB Entry DOI: 10.7270/Q2VX0JBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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Article
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)


Article DOI: 10.1016/j.bmcl.2015.07.093
BindingDB Entry DOI: 10.7270/Q2VX0JBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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
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US Patent
n/an/a 3.30n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9259470 (2016)


BindingDB Entry DOI: 10.7270/Q28S4NSQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)