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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cyclin-Dependent Kinase 9 (CDK9)' and Ligand = 'BDBM187124'   
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 (CDK9)


(Homo sapiens (human))
BDBM187124
PNG
(US9670161, 5 N-{6-(Difluoromethyl)-4-[(methylsulfo...)
Show SMILES COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)cc(n2)C(F)F)ncc1F
Show InChI InChI=1S/C20H17F4N3O3S/c1-30-17-7-12(21)3-4-13(17)14-8-18(25-9-15(14)22)27-19-6-11(10-31(2,28)29)5-16(26-19)20(23)24/h3-9,20H,10H2,1-2H3,(H,25,26,27)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length His-tagged human CDK9 and CycT1, expressed in insect cells and purified by Ni-NTA affinity chromatography, were purchase from...


US Patent US9670161 (2017)


BindingDB Entry DOI: 10.7270/Q29G5K05
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM187124
PNG
(US9670161, 5 N-{6-(Difluoromethyl)-4-[(methylsulfo...)
Show SMILES COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)cc(n2)C(F)F)ncc1F
Show InChI InChI=1S/C20H17F4N3O3S/c1-30-17-7-12(21)3-4-13(17)14-8-18(25-9-15(14)22)27-19-6-11(10-31(2,28)29)5-16(26-19)20(23)24/h3-9,20H,10H2,1-2H3,(H,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length His-tagged human CDK9 and CycT1, expressed in insect cells and purified by Ni-NTA affinity chromatography, were purchased fro...


US Patent US9670161 (2017)


BindingDB Entry DOI: 10.7270/Q29G5K05
More data for this
Ligand-Target Pair