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BDBM130622 US8822447, 102::US9771375, Example 102

SMILES: CCOc1cc(nc2n(nc(CC)c12)-c1ccccc1)-c1ccc(cc1)N1CCNCC1

InChI Key: InChIKey=VCHKXXSGERRFPZ-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 = 130622   
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))
BDBM130622
PNG
(US8822447, 102 | US9771375, Example 102)
Show SMILES CCOc1cc(nc2n(nc(CC)c12)-c1ccccc1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C26H29N5O/c1-3-22-25-24(32-4-2)18-23(28-26(25)31(29-22)21-8-6-5-7-9-21)19-10-12-20(13-11-19)30-16-14-27-15-17-30/h5-13,18,27H,3-4,14-17H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.43E+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))
BDBM130622
PNG
(US8822447, 102 | US9771375, Example 102)
Show SMILES CCOc1cc(nc2n(nc(CC)c12)-c1ccccc1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C26H29N5O/c1-3-22-25-24(32-4-2)18-23(28-26(25)31(29-22)21-8-6-5-7-9-21)19-10-12-20(13-11-19)30-16-14-27-15-17-30/h5-13,18,27H,3-4,14-17H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.43E+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