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SMILES: COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(nc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC2(COC2)C1

InChI Key: InChIKey=MJSQXTLHEQLTQL-UHFFFAOYSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 228390   
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))		BDBM228390
PNG
(US9555022, Example 13.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(nc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC2(COC2)C1
Show InChI InChI=1S/C32H28FN7O4/c1-43-27-12-21(30(42)39-16-32(17-39)18-44-19-32)4-9-25(27)36-31-37-28-11-6-23(15-40(28)38-31)22-5-10-26(34-14-22)29(41)35-13-20-2-7-24(33)8-3-20/h2-12,14-15H,13,16-19H2,1H3,(H,35,41)(H,36,38)
PDB
MMDB

KEGG

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PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...

US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair