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BDBM50506079 CHEMBL4446127

SMILES: C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C

InChI Key: InChIKey=KCBAMQOKOLXLOX-VSTLBBQHSA-N

Data: 2 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50506079   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dual specificity mitogen-activated protein kinase kinase; MEK1/2


(Homo sapiens (Human))
BDBM50506079
PNG
(CHEMBL4446127)
Show SMILES C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C
Show InChI InChI=1S/C50H65F3IN7O6S/c1-31(33-16-18-34(19-17-33)45-32(2)56-30-68-45)57-48(65)41-28-36(62)29-61(41)49(66)46(50(3,4)5)59-42(63)15-12-10-8-6-7-9-11-13-24-55-25-14-26-67-60-47(64)37-21-22-38(51)43(53)44(37)58-40-23-20-35(54)27-39(40)52/h16-23,27,30-31,36,41,46,55,58,62H,6-15,24-26,28-29H2,1-5H3,(H,57,65)(H,59,63)(H,60,64)/t31-,36-,41+,46+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged MEK2 expressed in baculovirus expression system using ERK K52R dead variant as substrate prein...


J Med Chem 62: 10897-10911 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01528
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50506079
PNG
(CHEMBL4446127)
Show SMILES C[C@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C
Show InChI InChI=1S/C50H65F3IN7O6S/c1-31(33-16-18-34(19-17-33)45-32(2)56-30-68-45)57-48(65)41-28-36(62)29-61(41)49(66)46(50(3,4)5)59-42(63)15-12-10-8-6-7-9-11-13-24-55-25-14-26-67-60-47(64)37-21-22-38(51)43(53)44(37)58-40-23-20-35(54)27-39(40)52/h16-23,27,30-31,36,41,46,55,58,62H,6-15,24-26,28-29H2,1-5H3,(H,57,65)(H,59,63)(H,60,64)/t31-,36-,41+,46+/m0/s1
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged MEK1 expressed in baculovirus expression system using ERK K52R dead variant as substrate prein...


J Med Chem 62: 10897-10911 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01528
More data for this
Ligand-Target Pair