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BDBM162098 US9682995, 18

SMILES: CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cc(ccn1)C(F)(F)F

InChI Key: InChIKey=APOPEPVCIMDYNK-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 162098   
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
CDK2/CycE


(Homo sapiens (Human))
BDBM162098
PNG
(US9682995, 18)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N4OS/c1-3-12-6-4-5-7-14(12)24-17(27)16-11(2)26-28-18(16)25-15-10-13(8-9-23-15)19(20,21)22/h4-10H,3H2,1-2H3,(H,23,25)(H,24,27)
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/a7.522



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
N-terminally His6-tagged recombinant catalytic domain of human Bub1 (amino acids 704-1085), expressed in insect cells (Hi5) and purified by Ni-NTA af...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM162098
PNG
(US9682995, 18)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N4OS/c1-3-12-6-4-5-7-14(12)24-17(27)16-11(2)26-28-18(16)25-15-10-13(8-9-23-15)19(20,21)22/h4-10H,3H2,1-2H3,(H,23,25)(H,24,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/a7.722



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
N-terminally GST-tagged human full length recombinant Mps-1 kinase (purchased from Invitrogen, Karslruhe, Germany, cat. no PV4071) was used. As subst...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM162098
PNG
(US9682995, 18)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N4OS/c1-3-12-6-4-5-7-14(12)24-17(27)16-11(2)26-28-18(16)25-15-10-13(8-9-23-15)19(20,21)22/h4-10H,3H2,1-2H3,(H,23,25)(H,24,27)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/a8.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair