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BDBM130575 US8822447, 44::US9771375, Example 44

SMILES: CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CNC1

InChI Key: InChIKey=AZIQJROHYNFOFX-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 130575   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM130575
PNG
(US8822447, 44 | US9771375, Example 44)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CNC1
Show InChI InChI=1S/C22H27N5/c1-2-21-20-9-8-18(25-10-12-26(13-11-25)19-15-23-16-19)14-22(20)27(24-21)17-6-4-3-5-7-17/h3-9,14,19,23H,2,10-13,15-16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.40E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US9771375 (2017)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130575
PNG
(US8822447, 44 | US9771375, Example 44)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CNC1
Show InChI InChI=1S/C22H27N5/c1-2-21-20-9-8-18(25-10-12-26(13-11-25)19-15-23-16-19)14-22(20)27(24-21)17-6-4-3-5-7-17/h3-9,14,19,23H,2,10-13,15-16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.40E+3n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
More data for this
Ligand-Target Pair