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BDBM28118 3-cyanoquinoline, 3::4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile::CHEMBL103045

SMILES: CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1

InChI Key: InChIKey=AXHWESODWDIJCC-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 28118   
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
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM28118
PNG
(3-cyanoquinoline, 3 | 4-({3-chloro-4-[(1-methyl-1H...)
Show SMILES CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1
Show InChI InChI=1S/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)
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PC cid
PC sid
UniChem
Article
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n/an/a 50n/an/an/an/an/an/a



Wyeth Research



Assay Description
Assays were performed in microtiter plates in reaction buffer containing biotinylated substrate, ATP, and purified kinase in the presence of test com...


Bioorg Med Chem Lett 19: 62-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.037
BindingDB Entry DOI: 10.7270/Q2M32T38
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM28118
PNG
(3-cyanoquinoline, 3 | 4-({3-chloro-4-[(1-methyl-1H...)
Show SMILES CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1
Show InChI InChI=1S/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)
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PC sid
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin) by raf/MEK1/MAPK coupled assay


Bioorg Med Chem 16: 9202-11 (2008)


Article DOI: 10.1016/j.bmc.2008.09.009
BindingDB Entry DOI: 10.7270/Q2DJ5FGD
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM28118
PNG
(3-cyanoquinoline, 3 | 4-({3-chloro-4-[(1-methyl-1H...)
Show SMILES CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1
Show InChI InChI=1S/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay


Bioorg Med Chem Lett 13: 3031-4 (2003)


BindingDB Entry DOI: 10.7270/Q2P84B8T
More data for this
Ligand-Target Pair