new BindingDB logo
myBDB logout

BDBM50431134 CHEMBL2332068

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

InChI Key: InChIKey=KACIGJBSABVNRF-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 50431134   
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))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/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))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/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 1


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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 6n/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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)-mediated bufuralol hydroxylation to 4'-Hydroxybufuralol


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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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>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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)-mediated midazolam hydroxylation to 1'-Hydroxymidazolam


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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)-mediated tolbutamide hydroxylation to hydroxy tolbutamide


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
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen


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
Serine/threonine-protein kinase MRCK alpha


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.70E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP


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))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/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