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BDBM50094311 CHEMBL3590111

SMILES: Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C

InChI Key: InChIKey=NLFCDAQZTNFRQN-MHZLTWQESA-N

Data: 4 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 4 hits for monomerid = 50094311   
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))
BDBM50094311
PNG
(CHEMBL3590111)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C
Show InChI InChI=1S/C29H43N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h9-11,14-19,27,33H,1-8,12-13,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50094311
PNG
(CHEMBL3590111)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C
Show InChI InChI=1S/C29H43N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h9-11,14-19,27,33H,1-8,12-13,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
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Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence o...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094311
PNG
(CHEMBL3590111)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C
Show InChI InChI=1S/C29H43N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h9-11,14-19,27,33H,1-8,12-13,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 74n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094311
PNG
(CHEMBL3590111)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C
Show InChI InChI=1S/C29H43N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h9-11,14-19,27,33H,1-8,12-13,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
PDB
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NCI pathway
Reactome pathway
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair