new BindingDB logo
myBDB logout

BDBM50378314 CHEMBL578256

SMILES: CC(C)n1cnc2c(NCc3ccc(s3)-c3ccoc3)nc(N[C@H]3CC[C@H](N)CC3)nc12

InChI Key: InChIKey=BNAWGSGAVRJMDF-QAQDUYKDSA-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 = 50378314   
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
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50378314
PNG
(CHEMBL578256)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccoc3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:23.24,wD:26.28,(3.43,-18.99,;4.46,-17.84,;5.96,-18.14,;3.97,-16.37,;4.86,-15.12,;3.95,-13.89,;2.49,-14.38,;1.16,-13.62,;1.15,-12.08,;-.19,-11.32,;-1.52,-12.09,;-1.68,-13.63,;-3.18,-13.96,;-3.96,-12.63,;-2.93,-11.48,;-5.5,-12.63,;-6.4,-13.87,;-7.86,-13.4,;-7.86,-11.86,;-6.4,-11.38,;-.18,-14.39,;-.17,-15.93,;-1.5,-16.71,;-1.49,-18.25,;-.16,-19.01,;-.16,-20.55,;-1.49,-21.33,;-1.49,-22.87,;-2.83,-20.56,;-2.83,-19.02,;1.17,-16.7,;2.5,-15.91,)|
Show InChI InChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29)/t16-,17-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378314
PNG
(CHEMBL578256)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccoc3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:23.24,wD:26.28,(3.43,-18.99,;4.46,-17.84,;5.96,-18.14,;3.97,-16.37,;4.86,-15.12,;3.95,-13.89,;2.49,-14.38,;1.16,-13.62,;1.15,-12.08,;-.19,-11.32,;-1.52,-12.09,;-1.68,-13.63,;-3.18,-13.96,;-3.96,-12.63,;-2.93,-11.48,;-5.5,-12.63,;-6.4,-13.87,;-7.86,-13.4,;-7.86,-11.86,;-6.4,-11.38,;-.18,-14.39,;-.17,-15.93,;-1.5,-16.71,;-1.49,-18.25,;-.16,-19.01,;-.16,-20.55,;-1.49,-21.33,;-1.49,-22.87,;-2.83,-20.56,;-2.83,-19.02,;1.17,-16.7,;2.5,-15.91,)|
Show InChI InChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29)/t16-,17-
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair