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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'PAK1' and Ligand = 'BDBM50201652'   
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
PAK1


(Homo sapiens (Human))
BDBM50201652
PNG
(CHEMBL3891484)
Show SMILES CN(c1ccc(C)c(CO)c1)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
Show InChI InChI=1S/C24H28FN5O4S/c1-16-4-5-19(10-17(16)15-31)29(2)23-22(25)14-26-24(28-23)27-18-11-20(30-6-8-34-9-7-30)13-21(12-18)35(3,32)33/h4-5,10-14,31H,6-9,15H2,1-3H3,(H,26,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201652
PNG
(CHEMBL3891484)
Show SMILES CN(c1ccc(C)c(CO)c1)c1nc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)ncc1F
Show InChI InChI=1S/C24H28FN5O4S/c1-16-4-5-19(10-17(16)15-31)29(2)23-22(25)14-26-24(28-23)27-18-11-20(30-6-8-34-9-7-30)13-21(12-18)35(3,32)33/h4-5,10-14,31H,6-9,15H2,1-3H3,(H,26,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 420n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 phosphorylation in human MCF10A cells


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair