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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 570.4
BDBM50515223

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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50515223
PNG
(CHEMBL4522602)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(N)ncnc23)C1(F)F)Oc1ccccc1 |r|
Show InChI InChI=1S/C23H29F2N6O7P/c1-12(2)37-22(34)13(3)30-39(35,38-14-7-5-4-6-8-14)36-9-15-17(32)18(33)19(23(15,24)25)31-11-29-16-20(26)27-10-28-21(16)31/h4-8,10-13,15,17-19,32-33H,9H2,1-3H3,(H,30,35)(H2,26,27,28)/t13-,15+,17+,18+,19-,39-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addit...


J Med Chem 62: 6346-6362 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00781
BindingDB Entry DOI: 10.7270/Q25Q50GK
More data for this
Ligand-Target Pair
Genome polyprotein


(Zika virus)
BDBM50515223
PNG
(CHEMBL4522602)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(N)ncnc23)C1(F)F)Oc1ccccc1 |r|
Show InChI InChI=1S/C23H29F2N6O7P/c1-12(2)37-22(34)13(3)30-39(35,38-14-7-5-4-6-8-14)36-9-15-17(32)18(33)19(23(15,24)25)31-11-29-16-20(26)27-10-28-21(16)31/h4-8,10-13,15,17-19,32-33H,9H2,1-3H3,(H,30,35)(H2,26,27,28)/t13-,15+,17+,18+,19-,39-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.75E+3n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopath...


J Med Chem 62: 6346-6362 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00781
BindingDB Entry DOI: 10.7270/Q25Q50GK
More data for this
Ligand-Target Pair