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BDBM50378235 CHEMBL461557

SMILES: CC[C@H](CO)Nc1nc(NCc2ccc(cc2)-c2ccccc2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=BRJSFOFBYVFKCP-OAQYLSRUSA-N

Data: 3 IC50  1 EC50

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 4 hits for monomerid = 50378235   
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 E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378235
PNG
(CHEMBL461557)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccc(cc2)-c2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
PDB

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PC cid
PC sid
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Article
PubMed
n/an/a 600n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK2/cyclin E


Bioorg Med Chem Lett 19: 6608-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.025
BindingDB Entry DOI: 10.7270/Q2445NFT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Sus scrofa)
BDBM50378235
PNG
(CHEMBL461557)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccc(cc2)-c2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Universite Paris-Descartes

Curated by ChEMBL


Assay Description
Inhibition of pig brain GSK3alpha/beta


J Med Chem 51: 5229-42 (2008)


Article DOI: 10.1021/jm800109e
BindingDB Entry DOI: 10.7270/Q2DB84PF
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50378235
PNG
(CHEMBL461557)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccc(cc2)-c2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method


ACS Med Chem Lett 3: 985-990 (2012)


Article DOI: 10.1021/ml3002083
BindingDB Entry DOI: 10.7270/Q2BC40P0
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50378235
PNG
(CHEMBL461557)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccc(cc2)-c2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
PDB

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B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK2/cyclin A


Bioorg Med Chem Lett 19: 6608-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.025
BindingDB Entry DOI: 10.7270/Q2445NFT
More data for this
Ligand-Target Pair