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2 similar compounds to monomer 50042931

Compile data set for download or QSAR
Wt: 555.5
BDBM50042928
Wt: 547.4
BDBM50042930

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50042928,50042930   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GST-Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042930
PNG
(CHEMBL3354569 | US9512126, 6)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(F)(F)c1cccc(F)c1
Show InChI InChI=1S/C27H23F6N5O/c1-15-11-16(5-8-20(15)25(39)36-19-6-7-19)22-14-35-24-21(34-10-9-26(29,30)31)13-23(37-38(22)24)27(32,33)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,34H,6-7,9-10H2,1H3,(H,36,39)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.700n/an/an/an/a7.722



Bayer Intellectual Property GmbH

US Patent


Assay Description
The human kinase Mps-1 phosphorylates a biotinylated substrate peptide. Detection of the phosphorylated product is achieved by time-resolved fluoresc...


US Patent US9512126 (2016)


BindingDB Entry DOI: 10.7270/Q2Q23Z5S
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042930
PNG
(CHEMBL3354569 | US9512126, 6)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(F)(F)c1cccc(F)c1
Show InChI InChI=1S/C27H23F6N5O/c1-15-11-16(5-8-20(15)25(39)36-19-6-7-19)22-14-35-24-21(34-10-9-26(29,30)31)13-23(37-38(22)24)27(32,33)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,34H,6-7,9-10H2,1H3,(H,36,39)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)


Article DOI: 10.1021/ml5003037
BindingDB Entry DOI: 10.7270/Q2GF0W40
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042928
PNG
(CHEMBL3354567 | US9512126, 13)
Show SMILES COc1ccc(cc1F)C(=O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C28H25F4N5O3/c1-15-11-16(3-7-19(15)27(39)35-18-5-6-18)23-14-34-26-22(33-10-9-28(30,31)32)13-21(36-37(23)26)25(38)17-4-8-24(40-2)20(29)12-17/h3-4,7-8,11-14,18,33H,5-6,9-10H2,1-2H3,(H,35,39)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)


Article DOI: 10.1021/ml5003037
BindingDB Entry DOI: 10.7270/Q2GF0W40
More data for this
Ligand-Target Pair
GST-Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042928
PNG
(CHEMBL3354567 | US9512126, 13)
Show SMILES COc1ccc(cc1F)C(=O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C28H25F4N5O3/c1-15-11-16(3-7-19(15)27(39)35-18-5-6-18)23-14-34-26-22(33-10-9-28(30,31)32)13-21(36-37(23)26)25(38)17-4-8-24(40-2)20(29)12-17/h3-4,7-8,11-14,18,33H,5-6,9-10H2,1-2H3,(H,35,39)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.400n/an/an/an/a7.722



Bayer Intellectual Property GmbH

US Patent


Assay Description
The human kinase Mps-1 phosphorylates a biotinylated substrate peptide. Detection of the phosphorylated product is achieved by time-resolved fluoresc...


US Patent US9512126 (2016)


BindingDB Entry DOI: 10.7270/Q2Q23Z5S
More data for this
Ligand-Target Pair