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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 377.3
BDBM50458770

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
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50458770
PNG
(CHEMBL4211285)
Show SMILES CCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1 |r|
Show InChI InChI=1S/C18H23N3O6/c1-3-5-13(9-21(25)11-22)17(23)19-10-20-18(24)15-8-12-6-4-7-14(26-2)16(12)27-15/h4,6-8,11,13,25H,3,5,9-10H2,1-2H3,(H,19,23)(H,20,24)/t13-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.25E+3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 9: 736-740 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00173
BindingDB Entry DOI: 10.7270/Q2X35127
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50458770
PNG
(CHEMBL4211285)
Show SMILES CCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1 |r|
Show InChI InChI=1S/C18H23N3O6/c1-3-5-13(9-21(25)11-22)17(23)19-10-20-18(24)15-8-12-6-4-7-14(26-2)16(12)27-15/h4,6-8,11,13,25H,3,5,9-10H2,1-2H3,(H,19,23)(H,20,24)/t13-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.25E+3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5...


ACS Med Chem Lett 9: 736-740 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00173
BindingDB Entry DOI: 10.7270/Q2X35127
More data for this
Ligand-Target Pair