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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5
BDBM50235400

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50235400
PNG
(CHEMBL4093545)
Show SMILES O=C(CNC(=O)c1ccc(cc1)-c1cnccc1OCC1CCNCC1)Nc1ccccc1
Show InChI InChI=1S/C26H28N4O3/c31-25(30-22-4-2-1-3-5-22)17-29-26(32)21-8-6-20(7-9-21)23-16-28-15-12-24(23)33-18-19-10-13-27-14-11-19/h1-9,12,15-16,19,27H,10-11,13-14,17-18H2,(H,29,32)(H,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50235400
PNG
(CHEMBL4093545)
Show SMILES O=C(CNC(=O)c1ccc(cc1)-c1cnccc1OCC1CCNCC1)Nc1ccccc1
Show InChI InChI=1S/C26H28N4O3/c31-25(30-22-4-2-1-3-5-22)17-29-26(32)21-8-6-20(7-9-21)23-16-28-15-12-24(23)33-18-19-10-13-27-14-11-19/h1-9,12,15-16,19,27H,10-11,13-14,17-18H2,(H,29,32)(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay


J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair