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BDBM50364647 CHEMBL1951344

SMILES: CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1

InChI Key: InChIKey=AHEOXHOZNNFHHZ-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50364647   
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))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.37E+3n/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))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+4n/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))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 560n/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))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 201n/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