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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50045039   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042929
PNG
(CHEMBL3354568)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(C)(O)c1cccc(F)c1O
Show InChI InChI=1/C28H27F4N5O3/c1-15-12-16(6-9-18(15)26(39)35-17-7-8-17)22-14-34-25-21(33-11-10-28(30,31)32)13-23(36-37(22)25)27(2,40)19-4-3-5-20(29)24(19)38/h3-6,9,12-14,17,33,38,40H,7-8,10-11H2,1-2H3,(H,35,39)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.300n/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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042931
PNG
(CHEMBL3354995 | US9512126, 16)
Show SMILES COc1ccc(cc1)C(F)(F)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C28H26F5N5O2/c1-16-13-17(3-10-21(16)26(39)36-19-6-7-19)23-15-35-25-22(34-12-11-27(29,30)31)14-24(37-38(23)25)28(32,33)18-4-8-20(40-2)9-5-18/h3-5,8-10,13-15,19,34H,6-7,11-12H2,1-2H3,(H,36,39)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.600n/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))
BDBM50042932
PNG
(CHEMBL3354996 | US9512126, 17)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C1(CC1)c1cccc(F)c1F
Show InChI InChI=1S/C29H26F5N5O/c1-16-13-17(5-8-19(16)27(40)37-18-6-7-18)23-15-36-26-22(35-12-11-29(32,33)34)14-24(38-39(23)26)28(9-10-28)20-3-2-4-21(30)25(20)31/h2-5,8,13-15,18,35H,6-7,9-12H2,1H3,(H,37,40)
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))
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