BindingDB logo
myBDB logout

BDBM50501580 CHEMBL4067844

SMILES: Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F

InChI Key: InChIKey=IMDAAVXNKFRYNY-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 = 50501580   
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
CDK6/CycD3


(Homo sapiens (Human))
BDBM50501580
PNG
(CHEMBL4067844)
Show SMILES Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C23H29FN8S/c1-15-21(33-23(28-15)29-16-5-2-3-6-16)20-18(24)14-27-22(31-20)30-19-8-7-17(13-26-19)32-11-4-9-25-10-12-32/h7-8,13-14,16,25H,2-6,9-12H2,1H3,(H,28,29)(H,26,27,30,31)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
10n/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 4 (CDK4)


(Homo sapiens (Human))
BDBM50501580
PNG
(CHEMBL4067844)
Show SMILES Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C23H29FN8S/c1-15-21(33-23(28-15)29-16-5-2-3-6-16)20-18(24)14-27-22(31-20)30-19-8-7-17(13-26-19)32-11-4-9-25-10-12-32/h7-8,13-14,16,25H,2-6,9-12H2,1H3,(H,28,29)(H,26,27,30,31)
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
14n/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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50501580
PNG
(CHEMBL4067844)
Show SMILES Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C23H29FN8S/c1-15-21(33-23(28-15)29-16-5-2-3-6-16)20-18(24)14-27-22(31-20)30-19-8-7-17(13-26-19)32-11-4-9-25-10-12-32/h7-8,13-14,16,25H,2-6,9-12H2,1H3,(H,28,29)(H,26,27,30,31)
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
417n/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 9 (CDK9)


(Homo sapiens (Human))
BDBM50501580
PNG
(CHEMBL4067844)
Show SMILES Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C23H29FN8S/c1-15-21(33-23(28-15)29-16-5-2-3-6-16)20-18(24)14-27-22(31-20)30-19-8-7-17(13-26-19)32-11-4-9-25-10-12-32/h7-8,13-14,16,25H,2-6,9-12H2,1H3,(H,28,29)(H,26,27,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
679n/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
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50501580
PNG
(CHEMBL4067844)
Show SMILES Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C23H29FN8S/c1-15-21(33-23(28-15)29-16-5-2-3-6-16)20-18(24)14-27-22(31-20)30-19-8-7-17(13-26-19)32-11-4-9-25-10-12-32/h7-8,13-14,16,25H,2-6,9-12H2,1H3,(H,28,29)(H,26,27,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
815n/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))
BDBM50501580
PNG
(CHEMBL4067844)
Show SMILES Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(cn2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C23H29FN8S/c1-15-21(33-23(28-15)29-16-5-2-3-6-16)20-18(24)14-27-22(31-20)30-19-8-7-17(13-26-19)32-11-4-9-25-10-12-32/h7-8,13-14,16,25H,2-6,9-12H2,1H3,(H,28,29)(H,26,27,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>5.00E+3n/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