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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'PAK1' and Ligand = 'BDBM50201653'   
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))
BDBM50201653
PNG
(CHEMBL3962678)
Show SMILES CN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(C)(=O)=O)ncc1F
Show InChI InChI=1S/C25H31FN6O3S/c1-17-5-6-18(16-33)13-22(17)31(3)24-20(26)15-27-25(29-24)28-19-7-8-21(23(14-19)36(4,34)35)32-11-9-30(2)10-12-32/h5-8,13-15,33H,9-12,16H2,1-4H3,(H,27,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.70n/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))
BDBM50201653
PNG
(CHEMBL3962678)
Show SMILES CN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(C)(=O)=O)ncc1F
Show InChI InChI=1S/C25H31FN6O3S/c1-17-5-6-18(16-33)13-22(17)31(3)24-20(26)15-27-25(29-24)28-19-7-8-21(23(14-19)36(4,34)35)32-11-9-30(2)10-12-32/h5-8,13-15,33H,9-12,16H2,1-4H3,(H,27,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 810n/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