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BDBM50464618 CHEMBL4294940

SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1

InChI Key: InChIKey=WSYHYLUWICJSJV-UHFFFAOYSA-N

Data: 3 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 8 hits for monomerid = 50464618   
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))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB
MMDB

NCI pathway
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay


Eur J Med Chem 144: 1-28 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.003
BindingDB Entry DOI: 10.7270/Q28C9ZX0
More data for this
Ligand-Target Pair
CDK6/CycD3


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay


Eur J Med Chem 144: 1-28 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.003
BindingDB Entry DOI: 10.7270/Q28C9ZX0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB
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Reactome pathway
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 417n/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay


Eur J Med Chem 144: 1-28 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.003
BindingDB Entry DOI: 10.7270/Q28C9ZX0
More data for this
Ligand-Target Pair
CDK9/D3


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB

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antibodypedia
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
n/an/a 1.09n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
CDK6/CycD3


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 8.78n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
CDK1/D2


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 417n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
CDK6/CycD3


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 8.78n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
CDK1/D2


(Homo sapiens (Human))
BDBM50464618
PNG
(CHEMBL4294940 | US11091476, Example 25)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|
Show InChI InChI=1S/C27H30FN7/c1-18-27(9-3-4-10-27)21-15-19(5-7-23(21)31-18)25-22(28)17-30-26(33-25)32-24-8-6-20(16-29-24)35-13-11-34(2)12-14-35/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,29,30,32,33)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 417n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair