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BDBM50528818 CHEMBL4439321

SMILES: COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1

InChI Key: InChIKey=ACWKGTGIJRCOOM-HHHXNRCGSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50528818   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528818
PNG
(CHEMBL4439321)
Show SMILES COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1
Show InChI InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of recombinant full-length His-tagged human CDK9/cyclin T expressed in baculovirus infected insect cells using biot...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM50528818
PNG
(CHEMBL4439321)
Show SMILES COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1
Show InChI InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Endotherm GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in sf9 cells using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as s...


J Med Chem 63: 14243-14275 (2020)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528818
PNG
(CHEMBL4439321)
Show SMILES COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1
Show InChI InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 13n/an/an/an/an/an/a



Endotherm GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed in baculovirus expression system using biotinylated peptide biotin-Tt...


J Med Chem 63: 14243-14275 (2020)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528818
PNG
(CHEMBL4439321)
Show SMILES COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1
Show InChI InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of recombinant full-length His-tagged human CDK9/cyclin T expressed in baculovirus infected insect cells using biot...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair