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BDBM21886 2,9-disubstituted 6-oxopurine, 12j::9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-2-(phenylamino)-6,9-dihydro-3H-purin-6-one dihydrochloride

SMILES: CC1CN(CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)CC(C)N1

InChI Key: InChIKey=SIEXHGADVYZANN-UHFFFAOYNA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 21886   
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
Thymidine kinase


(Human herpesvirus 2)
BDBM21886
PNG
(2,9-disubstituted 6-oxopurine, 12j | 9-[4-(3,5-dim...)
Show SMILES CC1CN(CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)CC(C)N1
Show InChI InChI=1/C21H29N7O/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29)
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 800n/an/an/an/an/an/a



GLSynthesis Inc.



Assay Description
Recombinant HSV TKs were assayed in reaction mixture containing substrate [3H-methyl]TdR and test compounds. After reaction was stopped, the radioact...


J Med Chem 48: 3919-29 (2005)


Article DOI: 10.1021/jm049059x
BindingDB Entry DOI: 10.7270/Q2D21VWD
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1)
BDBM21886
PNG
(2,9-disubstituted 6-oxopurine, 12j | 9-[4-(3,5-dim...)
Show SMILES CC1CN(CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)CC(C)N1
Show InChI InChI=1/C21H29N7O/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.10E+3n/an/an/an/a7.537



GLSynthesis Inc.



Assay Description
Recombinant HSV TKs were assayed in reaction mixture containing substrate [3H-methyl]TdR and test compounds. After reaction was stopped, the radioact...


J Med Chem 48: 3919-29 (2005)


Article DOI: 10.1021/jm049059x
BindingDB Entry DOI: 10.7270/Q2D21VWD
More data for this
Ligand-Target Pair