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BDBM50364653 CHEMBL1951443

SMILES: CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccncc2)c1

InChI Key: InChIKey=WJTBCUZNVGPRTM-UHFFFAOYSA-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 = 50364653   
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))
BDBM50364653
PNG
(CHEMBL1951443)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccncc2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17/h3-15H,1-2H3,(H,24,27)(H2,25,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364653
PNG
(CHEMBL1951443)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccncc2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17/h3-15H,1-2H3,(H,24,27)(H2,25,26,28)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 980n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50364653
PNG
(CHEMBL1951443)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccncc2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17/h3-15H,1-2H3,(H,24,27)(H2,25,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50364653
PNG
(CHEMBL1951443)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccncc2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17/h3-15H,1-2H3,(H,24,27)(H2,25,26,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair