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BDBM155525 US9012461, 1

SMILES: NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C(F)(F)F

InChI Key: InChIKey=NDANXLHAOZDSTA-UHFFFAOYSA-N

Data: 2 IC50  1 Kd

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 = 155525   
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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM155525
PNG
(US9012461, 1)
Show SMILES NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C25H27F3N6O/c26-25(27,28)21-16-31-24(32-19-6-8-20(9-7-19)34-13-11-30-12-14-34)33-22(21)10-5-17-3-1-2-4-18(17)15-23(29)35/h1-4,6-9,16,30H,5,10-15H2,(H2,29,35)(H,31,32,33)
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Similars

US Patent
n/an/a 2.10n/an/an/an/a7.4n/a



Cancer Therapeutics CRC Pty Ltd

US Patent


Assay Description
A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1S...


US Patent US9012461 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36K7
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM155525
PNG
(US9012461, 1)
Show SMILES NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C25H27F3N6O/c26-25(27,28)21-16-31-24(32-19-6-8-20(9-7-19)34-13-11-30-12-14-34)33-22(21)10-5-17-3-1-2-4-18(17)15-23(29)35/h1-4,6-9,16,30H,5,10-15H2,(H2,29,35)(H,31,32,33)
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PC cid
PC sid
UniChem

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US Patent
n/an/a 10n/an/an/an/a7.0n/a



Cancer Therapeutics CRC Pty Ltd

US Patent


Assay Description
Compounds of the invention may be tested for in vitro activity in the following assay: A biotin labeled peptide is used as substrate (amino acid sequ...


US Patent US9012461 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36K7
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM155525
PNG
(US9012461, 1)
Show SMILES NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C25H27F3N6O/c26-25(27,28)21-16-31-24(32-19-6-8-20(9-7-19)34-13-11-30-12-14-34)33-22(21)10-5-17-3-1-2-4-18(17)15-23(29)35/h1-4,6-9,16,30H,5,10-15H2,(H2,29,35)(H,31,32,33)
PDB
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NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

US Patent
n/an/an/a 0.490n/an/an/a7.425



Cancer Therapeutics CRC Pty Ltd

US Patent


Assay Description
Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-cou...


US Patent US9012461 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36K7
More data for this
Ligand-Target Pair