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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 418.5
BDBM167664

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-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM167664
PNG
(US9073922, 151 | US9796708, Example 151)
Show SMILES CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1cccc(NCCN2CCCC2=O)n1
Show InChI InChI=1S/C24H30N6O/c1-29-13-8-17(9-14-29)21-16-19-18(7-10-26-24(19)28-21)20-4-2-5-22(27-20)25-11-15-30-12-3-6-23(30)31/h2,4-5,7,10,16-17H,3,6,8-9,11-15H2,1H3,(H,25,27)(H,26,28)
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PC cid
PC sid
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Similars

US Patent
n/an/a 340n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in...


US Patent US9796708 (2017)


BindingDB Entry DOI: 10.7270/Q2WD42P4
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM167664
PNG
(US9073922, 151 | US9796708, Example 151)
Show SMILES CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1cccc(NCCN2CCCC2=O)n1
Show InChI InChI=1S/C24H30N6O/c1-29-13-8-17(9-14-29)21-16-19-18(7-10-26-24(19)28-21)20-4-2-5-22(27-20)25-11-15-30-12-3-6-23(30)31/h2,4-5,7,10,16-17H,3,6,8-9,11-15H2,1H3,(H,25,27)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 340n/an/an/an/an/an/a



AbbVie, Inc.

US Patent


Assay Description
CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in...


US Patent US9073922 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C78
More data for this
Ligand-Target Pair