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BDBM50431126 CHEMBL2332069

SMILES: COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1

InChI Key: InChIKey=FXVIJUPKVPPUNX-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50431126   
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
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
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PC cid
PC sid
UniChem
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PubMed
n/an/a 3n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode


Bioorg Med Chem 23: 2505-17 (2015)


Article DOI: 10.1016/j.bmc.2015.03.047
BindingDB Entry DOI: 10.7270/Q2ZP47SX
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
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KEGG

UniProtKB/SwissProt

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



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode


Bioorg Med Chem 23: 2505-17 (2015)


Article DOI: 10.1016/j.bmc.2015.03.047
BindingDB Entry DOI: 10.7270/Q2ZP47SX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
BindingDB Entry DOI: 10.7270/Q28C9XMJ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
PDB
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KEGG

UniProtKB/SwissProt

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



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
BindingDB Entry DOI: 10.7270/Q28C9XMJ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
BindingDB Entry DOI: 10.7270/Q28C9XMJ
More data for this
Ligand-Target Pair