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BDBM130571 US8822447, 37::US9771375, Example 37

SMILES: CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(OC2CCNCC2)cc1

InChI Key: InChIKey=QTDIEZBDCZQKLG-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 = 130571   
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))
BDBM130571
PNG
(US8822447, 37 | US9771375, Example 37)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(OC2CCNCC2)cc1
Show InChI InChI=1S/C26H27N3O/c1-2-25-24-13-10-20(18-26(24)29(28-25)21-6-4-3-5-7-21)19-8-11-22(12-9-19)30-23-14-16-27-17-15-23/h3-13,18,23,27H,2,14-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.87E+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))
BDBM130571
PNG
(US8822447, 37 | US9771375, Example 37)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(OC2CCNCC2)cc1
Show InChI InChI=1S/C26H27N3O/c1-2-25-24-13-10-20(18-26(24)29(28-25)21-6-4-3-5-7-21)19-8-11-22(12-9-19)30-23-14-16-27-17-15-23/h3-13,18,23,27H,2,14-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.87E+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