BindingDB logo
myBDB logout

BDBM50501587 CHEMBL4066828

SMILES: CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1

InChI Key: InChIKey=LUHGNQLUGTWNCL-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50501587   
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
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50501587
PNG
(CHEMBL4066828)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1
Show InChI InChI=1S/C23H27F3N8S/c1-33-10-12-34(13-11-33)16-6-7-18(28-14-16)31-21-27-9-8-17(30-21)19-20(23(24,25)26)32-22(35-19)29-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,29,32)(H,27,28,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay


J Med Chem 60: 1892-1915 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01670
BindingDB Entry DOI: 10.7270/Q29Z97XG
More data for this
Ligand-Target Pair
CDK6/CycD3


(Homo sapiens (Human))
BDBM50501587
PNG
(CHEMBL4066828)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1
Show InChI InChI=1S/C23H27F3N8S/c1-33-10-12-34(13-11-33)16-6-7-18(28-14-16)31-21-27-9-8-17(30-21)19-20(23(24,25)26)32-22(35-19)29-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,29,32)(H,27,28,30,31)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3n/an/an/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay


J Med Chem 60: 1892-1915 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01670
BindingDB Entry DOI: 10.7270/Q29Z97XG
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50501587
PNG
(CHEMBL4066828)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1
Show InChI InChI=1S/C23H27F3N8S/c1-33-10-12-34(13-11-33)16-6-7-18(28-14-16)31-21-27-9-8-17(30-21)19-20(23(24,25)26)32-22(35-19)29-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,29,32)(H,27,28,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
22n/an/an/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay


J Med Chem 60: 1892-1915 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01670
BindingDB Entry DOI: 10.7270/Q29Z97XG
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50501587
PNG
(CHEMBL4066828)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1
Show InChI InChI=1S/C23H27F3N8S/c1-33-10-12-34(13-11-33)16-6-7-18(28-14-16)31-21-27-9-8-17(30-21)19-20(23(24,25)26)32-22(35-19)29-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,29,32)(H,27,28,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
189n/an/an/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay


J Med Chem 60: 1892-1915 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01670
BindingDB Entry DOI: 10.7270/Q29Z97XG
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50501587
PNG
(CHEMBL4066828)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1
Show InChI InChI=1S/C23H27F3N8S/c1-33-10-12-34(13-11-33)16-6-7-18(28-14-16)31-21-27-9-8-17(30-21)19-20(23(24,25)26)32-22(35-19)29-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,29,32)(H,27,28,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
241n/an/an/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay


J Med Chem 60: 1892-1915 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01670
BindingDB Entry DOI: 10.7270/Q29Z97XG
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50501587
PNG
(CHEMBL4066828)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(NC3CCCC3)nc2C(F)(F)F)nc1
Show InChI InChI=1S/C23H27F3N8S/c1-33-10-12-34(13-11-33)16-6-7-18(28-14-16)31-21-27-9-8-17(30-21)19-20(23(24,25)26)32-22(35-19)29-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,29,32)(H,27,28,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
831n/an/an/an/an/an/an/an/a



University of South Australia

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay


J Med Chem 60: 1892-1915 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01670
BindingDB Entry DOI: 10.7270/Q29Z97XG
More data for this
Ligand-Target Pair