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Compile Data Set for Download or QSAR

Found 3 hits of ki data for polymerid = 6652   
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
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50341519
PNG
((S)-3-(4-(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl...)
Show SMILES CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1
Show InChI InChI=1S/C26H31N7O2/c1-27-24-16-28-15-23(30-24)19-13-22(26(35)29-14-19)31-25(34)18-6-8-20(9-7-18)33-12-4-5-21(33)17-32-10-2-3-11-32/h6-9,13-16,21H,2-5,10-12,17H2,1H3,(H,27,30)(H,29,35)(H,31,34)/t21-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of NEK1


J Med Chem 54: 2341-50 (2011)


Article DOI: 10.1021/jm101499u
BindingDB Entry DOI: 10.7270/Q2KH0NPW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50463479
PNG
(CHEMBL4249925)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1
Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PubMed
>2.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of NEK1 (unknown origin)


Bioorg Med Chem Lett 28: 2622-2626 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50463483
PNG
(CHEMBL4245242)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PubMed
>2.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of NEK1 (unknown origin)


Bioorg Med Chem Lett 28: 2622-2626 (2018)

More data for this
Ligand-Target Pair