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BDBM241248 US9409907, 90

SMILES: COc1cc(ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1)-c1cnn(C)c1

InChI Key: InChIKey=OPRFPXSJYIUWOX-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 = 241248   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241248
PNG
(US9409907, 90)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H26N6OS/c1-30-15-18(14-27-30)16-8-9-20(21(12-16)31-2)28-24-26-13-17-10-11-25-23(22(17)29-24)32-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,26,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 234n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241248
PNG
(US9409907, 90)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H26N6OS/c1-30-15-18(14-27-30)16-8-9-20(21(12-16)31-2)28-24-26-13-17-10-11-25-23(22(17)29-24)32-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,26,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241248
PNG
(US9409907, 90)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H26N6OS/c1-30-15-18(14-27-30)16-8-9-20(21(12-16)31-2)28-24-26-13-17-10-11-25-23(22(17)29-24)32-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,26,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 250n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair