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BDBM50378291 CHEMBL568302

SMILES: CC(C)n1cnc2c(NCc3ccc(s3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12

InChI Key: InChIKey=CNXYYBLJBYUISF-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 = 50378291   
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))
BDBM50378291
PNG
(CHEMBL568302)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(16.31,-45.59,;17.34,-44.44,;18.84,-44.74,;16.85,-42.97,;17.74,-41.72,;16.83,-40.49,;15.37,-40.98,;14.04,-40.22,;14.03,-38.68,;12.69,-37.92,;11.36,-38.69,;11.2,-40.23,;9.7,-40.56,;8.92,-39.23,;9.95,-38.08,;7.38,-39.23,;6.62,-37.9,;5.08,-37.9,;4.31,-39.23,;5.09,-40.57,;6.63,-40.56,;12.7,-40.99,;12.71,-42.53,;11.38,-43.31,;11.39,-44.85,;12.72,-45.61,;12.72,-47.15,;11.39,-47.93,;11.39,-49.47,;10.05,-47.16,;10.05,-45.62,;14.05,-43.3,;15.38,-42.51,)|
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-18-10-11-20(33-18)19-5-3-4-12-26-19)30-24(31-23(21)32)29-17-8-6-16(25)7-9-17/h3-5,10-12,14-17H,6-9,13,25H2,1-2H3,(H2,27,29,30,31)/t16-,17-
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.5n/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))
BDBM50378291
PNG
(CHEMBL568302)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(16.31,-45.59,;17.34,-44.44,;18.84,-44.74,;16.85,-42.97,;17.74,-41.72,;16.83,-40.49,;15.37,-40.98,;14.04,-40.22,;14.03,-38.68,;12.69,-37.92,;11.36,-38.69,;11.2,-40.23,;9.7,-40.56,;8.92,-39.23,;9.95,-38.08,;7.38,-39.23,;6.62,-37.9,;5.08,-37.9,;4.31,-39.23,;5.09,-40.57,;6.63,-40.56,;12.7,-40.99,;12.71,-42.53,;11.38,-43.31,;11.39,-44.85,;12.72,-45.61,;12.72,-47.15,;11.39,-47.93,;11.39,-49.47,;10.05,-47.16,;10.05,-45.62,;14.05,-43.3,;15.38,-42.51,)|
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-18-10-11-20(33-18)19-5-3-4-12-26-19)30-24(31-23(21)32)29-17-8-6-16(25)7-9-17/h3-5,10-12,14-17H,6-9,13,25H2,1-2H3,(H2,27,29,30,31)/t16-,17-
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0400n/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