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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.5
BDBM454591

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM454591
PNG
(US10717746, Example 76)
Show SMILES Cc1cnc(NC(=O)[C@H]2CCC[C@H](C2)NC(=O)C2COC2)cc1-c1cnn2CC(C)(C)Cc12 |r|
Show InChI InChI=1S/C25H33N5O3/c1-15-10-26-22(8-19(15)20-11-27-30-14-25(2,3)9-21(20)30)29-23(31)16-5-4-6-18(7-16)28-24(32)17-12-33-13-17/h8,10-11,16-18H,4-7,9,12-14H2,1-3H3,(H,28,32)(H,26,29,31)/t16-,18+/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a<3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence o...


US Patent US10717746 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9N9F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM454591
PNG
(US10717746, Example 76)
Show SMILES Cc1cnc(NC(=O)[C@H]2CCC[C@H](C2)NC(=O)C2COC2)cc1-c1cnn2CC(C)(C)Cc12 |r|
Show InChI InChI=1S/C25H33N5O3/c1-15-10-26-22(8-19(15)20-11-27-30-14-25(2,3)9-21(20)30)29-23(31)16-5-4-6-18(7-16)28-24(32)17-12-33-13-17/h8,10-11,16-18H,4-7,9,12-14H2,1-3H3,(H,28,32)(H,26,29,31)/t16-,18+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 9n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence o...


US Patent US10717746 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9N9F
More data for this
Ligand-Target Pair