new BindingDB logo
myBDB logout

BDBM50378310 CHEMBL566971

SMILES: CC(C)n1cnc2c(NCc3ccc(cc3)-c3cc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12

InChI Key: InChIKey=RIKNXTIGCZJEAW-MEMLXQNLSA-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 = 50378310   
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))
BDBM50378310
PNG
(CHEMBL566971)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:25.26,wD:28.30,(14.74,-43.79,;15.76,-42.64,;17.27,-42.95,;15.27,-41.18,;16.16,-39.93,;15.25,-38.69,;13.79,-39.18,;12.46,-38.42,;12.45,-36.88,;11.11,-36.12,;9.78,-36.9,;9.79,-38.44,;8.46,-39.21,;7.12,-38.44,;7.11,-36.91,;8.44,-36.13,;5.79,-39.22,;5.64,-40.76,;4.13,-41.08,;3.51,-42.49,;3.36,-39.75,;4.38,-38.6,;11.13,-39.2,;11.13,-40.74,;9.8,-41.51,;9.81,-43.05,;11.14,-43.81,;11.14,-45.36,;9.81,-46.13,;9.81,-47.67,;8.47,-45.36,;8.47,-43.83,;12.47,-41.5,;13.8,-40.72,)|
Show InChI InChI=1S/C26H33N7S/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-21-10-8-20(27)9-11-21)28-13-18-4-6-19(7-5-18)22-12-17(3)14-34-22/h4-7,12,14-16,20-21H,8-11,13,27H2,1-3H3,(H2,28,30,31,32)/t20-,21-
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 0.5n/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))
BDBM50378310
PNG
(CHEMBL566971)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:25.26,wD:28.30,(14.74,-43.79,;15.76,-42.64,;17.27,-42.95,;15.27,-41.18,;16.16,-39.93,;15.25,-38.69,;13.79,-39.18,;12.46,-38.42,;12.45,-36.88,;11.11,-36.12,;9.78,-36.9,;9.79,-38.44,;8.46,-39.21,;7.12,-38.44,;7.11,-36.91,;8.44,-36.13,;5.79,-39.22,;5.64,-40.76,;4.13,-41.08,;3.51,-42.49,;3.36,-39.75,;4.38,-38.6,;11.13,-39.2,;11.13,-40.74,;9.8,-41.51,;9.81,-43.05,;11.14,-43.81,;11.14,-45.36,;9.81,-46.13,;9.81,-47.67,;8.47,-45.36,;8.47,-43.83,;12.47,-41.5,;13.8,-40.72,)|
Show InChI InChI=1S/C26H33N7S/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-21-10-8-20(27)9-11-21)28-13-18-4-6-19(7-5-18)22-12-17(3)14-34-22/h4-7,12,14-16,20-21H,8-11,13,27H2,1-3H3,(H2,28,30,31,32)/t20-,21-
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