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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.4
BDBM50502744

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
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50502744
PNG
(CHEMBL4524153)
Show SMILES CCOc1nc2ccc(cc2n1-c1ccnc(N)n1)C#C[C@@](C)(O)c1ncc(C)o1 |r|
Show InChI InChI=1S/C21H20N6O3/c1-4-29-20-25-15-6-5-14(7-9-21(3,28)18-24-12-13(2)30-18)11-16(15)27(20)17-8-10-23-19(22)26-17/h5-6,8,10-12,28H,4H2,1-3H3,(H2,22,23,26)/t21-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) using ATP as substrate by transcreener ADP assay based fluorescence correlation spectroscopic analysis


ACS Med Chem Lett 10: 1260-1265 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00658
BindingDB Entry DOI: 10.7270/Q2GF0XRG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase D1


(Homo sapiens (Human))
BDBM50502744
PNG
(CHEMBL4524153)
Show SMILES CCOc1nc2ccc(cc2n1-c1ccnc(N)n1)C#C[C@@](C)(O)c1ncc(C)o1 |r|
Show InChI InChI=1S/C21H20N6O3/c1-4-29-20-25-15-6-5-14(7-9-21(3,28)18-24-12-13(2)30-18)11-16(15)27(20)17-8-10-23-19(22)26-17/h5-6,8,10-12,28H,4H2,1-3H3,(H2,22,23,26)/t21-/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expression system using ATP as substrate incubated for 1 to 2 hrs by transc...


ACS Med Chem Lett 10: 1260-1265 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00658
BindingDB Entry DOI: 10.7270/Q2GF0XRG
More data for this
Ligand-Target Pair