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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 462.9
BDBM50295601

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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50295601
PNG
(3-({3-[(4-chlorophenoxy)methyl][1,2,4]triazolo[3,4...)
Show SMILES Clc1ccc(OCc2nnc3sc(Cc4[nH]nc5[nH]c(=S)[nH]c(=S)c45)nn23)cc1
Show InChI InChI=1S/C16H11ClN8OS3/c17-7-1-3-8(4-2-7)26-6-10-21-23-16-25(10)24-11(29-16)5-9-12-13(22-20-9)18-15(28)19-14(12)27/h1-4H,5-6H2,(H3,18,19,20,22,27,28)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 2.90E+4n/an/an/an/an/an/a



National Organization for Drug Control and Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


Eur J Med Chem 44: 2776-81 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.003
BindingDB Entry DOI: 10.7270/Q2833S2P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50295601
PNG
(3-({3-[(4-chlorophenoxy)methyl][1,2,4]triazolo[3,4...)
Show SMILES Clc1ccc(OCc2nnc3sc(Cc4[nH]nc5[nH]c(=S)[nH]c(=S)c45)nn23)cc1
Show InChI InChI=1S/C16H11ClN8OS3/c17-7-1-3-8(4-2-7)26-6-10-21-23-16-25(10)24-11(29-16)5-9-12-13(22-20-9)18-15(28)19-14(12)27/h1-4H,5-6H2,(H3,18,19,20,22,27,28)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.70E+4n/an/an/an/an/an/a



National Organization for Drug Control and Research

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


Eur J Med Chem 44: 2776-81 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.003
BindingDB Entry DOI: 10.7270/Q2833S2P
More data for this
Ligand-Target Pair