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BDBM130599 US8822447, 78::US9771375, Example 78

SMILES: COc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1

InChI Key: InChIKey=ICLSTRFLCKHNME-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 = 130599   
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))
BDBM130599
PNG
(US8822447, 78 | US9771375, Example 78)
Show SMILES COc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H24N4O/c1-29-24-22-12-9-19(17-23(22)28(26-24)21-5-3-2-4-6-21)18-7-10-20(11-8-18)27-15-13-25-14-16-27/h2-12,17,25H,13-16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.42E+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))
BDBM130599
PNG
(US8822447, 78 | US9771375, Example 78)
Show SMILES COc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H24N4O/c1-29-24-22-12-9-19(17-23(22)28(26-24)21-5-3-2-4-6-21)18-7-10-20(11-8-18)27-15-13-25-14-16-27/h2-12,17,25H,13-16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.42E+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