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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Ketohexokinase' and Ligand = 'BDBM319593'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ketohexokinase


(Homo sapiens (Human))
BDBM319593
PNG
(US10174007, Example 12 | US10787438, Example 12 | ...)
Show SMILES C[C@H]1[C@H](O)CN1c1cc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(n1)C(C)(F)F |r|
Show InChI InChI=1S/C18H22ClF2N3O3/c1-8-13(25)7-24(8)14-4-12(16(19)17(22-14)18(2,20)21)23-5-10-9(3-15(26)27)11(10)6-23/h4,8-11,13,25H,3,5-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 289n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319593
PNG
(US10174007, Example 12 | US10787438, Example 12 | ...)
Show SMILES C[C@H]1[C@H](O)CN1c1cc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(n1)C(C)(F)F |r|
Show InChI InChI=1S/C18H22ClF2N3O3/c1-8-13(25)7-24(8)14-4-12(16(19)17(22-14)18(2,20)21)23-5-10-9(3-15(26)27)11(10)6-23/h4,8-11,13,25H,3,5-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 289n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2B2807K
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319593
PNG
(US10174007, Example 12 | US10787438, Example 12 | ...)
Show SMILES C[C@H]1[C@H](O)CN1c1cc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(n1)C(C)(F)F |r|
Show InChI InChI=1S/C18H22ClF2N3O3/c1-8-13(25)7-24(8)14-4-12(16(19)17(22-14)18(2,20)21)23-5-10-9(3-15(26)27)11(10)6-23/h4,8-11,13,25H,3,5-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 289n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay A, a 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepa...


US Patent US10787438 (2020)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair