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BDBM130627 US8822447, 110::US9771375, Example 110

SMILES: CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C(=O)NC1CCNCC1

InChI Key: InChIKey=UBTOLNBEJUVJOJ-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 = 130627   
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))
BDBM130627
PNG
(US8822447, 110 | US9771375, Example 110)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C(=O)NC1CCNCC1
Show InChI InChI=1S/C20H21N5O3S/c1-29-20-17-7-2-13(19(26)22-14-8-10-21-11-9-14)12-18(17)24(23-20)15-3-5-16(6-4-15)25(27)28/h2-7,12,14,21H,8-11H2,1H3,(H,22,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 9.83E+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))
BDBM130627
PNG
(US8822447, 110 | US9771375, Example 110)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C(=O)NC1CCNCC1
Show InChI InChI=1S/C20H21N5O3S/c1-29-20-17-7-2-13(19(26)22-14-8-10-21-11-9-14)12-18(17)24(23-20)15-3-5-16(6-4-15)25(27)28/h2-7,12,14,21H,8-11H2,1H3,(H,22,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 9.83E+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