BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 164 hits with Last Name = 'xing' and Initial = 'g'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133601
PNG
(CHEMBL3633251)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
Show InChI InChI=1S/C14H16N2O4S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)15-14(21)16(11)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,15,18,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
151n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133602
PNG
(CHEMBL3633250)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
Show InChI InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
174n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
316n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
347n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133603
PNG
(CHEMBL3633248)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-9(11(5-8)21-2)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
372n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119872
PNG
(3‐(2‐ethoxypropyl)‐2‐sulfa...)
Show SMILES CCOC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
413n/an/an/an/an/an/a7.4n/a



Pfizer Inc



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119874
PNG
(3‐[(2S)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
429n/an/an/an/an/an/a7.4n/a



Pfizer Inc



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133600
PNG
(CHEMBL3633457)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
Show InChI InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
501n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119873
PNG
(3‐[(2R)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
546n/an/an/an/an/an/a7.4n/a



Pfizer Inc



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
PDB

GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 316n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 389n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 450n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133602
PNG
(CHEMBL3633250)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
Show InChI InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 501n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133604
PNG
(CHEMBL3633249)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(=O)NCCN
Show InChI InChI=1S/C16H20N4O4S/c1-23-10-3-4-11(13(7-10)24-2)12-8-14(21)19-16(25)20(12)9-15(22)18-6-5-17/h3-4,7-8H,5-6,9,17H2,1-2H3,(H,18,22)(H,19,21,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 646n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 670n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 676n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241197
PNG
(CHEMBL4072209)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1CCN(CCO)CC1
Show InChI InChI=1S/C18H24F3N5O2/c1-17(28)2-3-26(12-17)16-13(11-22)14(18(19,20)21)10-15(23-16)25-6-4-24(5-7-25)8-9-27/h10,27-28H,2-9,12H2,1H3/t17-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.03E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241209
PNG
(CHEMBL4101660)
Show SMILES CCc1cc2nc(c(C#N)c(N3CCC(C)(O)C3)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3
PDB

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241209
PNG
(CHEMBL4101660)
Show SMILES CCc1cc2nc(c(C#N)c(N3CCC(C)(O)C3)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3
PDB

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.59E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133601
PNG
(CHEMBL3633251)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
Show InChI InChI=1S/C14H16N2O4S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)15-14(21)16(11)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,15,18,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193394
PNG
(CHEMBL536352)
Show SMILES CCC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin


J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50193394
PNG
(CHEMBL536352)
Show SMILES CCC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of dopamine transporter (unknown origin) assessed as suppression of synaptosomal uptake of dopamine


J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193079
PNG
(CHEBI:5834 | CHEMBL1237210)
Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin


J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193394
PNG
(CHEMBL536352)
Show SMILES CCC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine transporter (unknown origin) assessed as suppression of synaptosomal uptake of norepinephrine


J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193079
PNG
(CHEBI:5834 | CHEMBL1237210)
Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine transporter (unknown origin) assessed as suppression of synaptosomal uptake of norepinephrine


J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50193079
PNG
(CHEBI:5834 | CHEMBL1237210)
Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of dopamine transporter (unknown origin) assessed as suppression of synaptosomal uptake of dopamine


J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133603
PNG
(CHEMBL3633248)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-9(11(5-8)21-2)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133597
PNG
(CHEBI:8502 | PROPYLTHIOURACIL | Propacil | Propylt...)
Show SMILES CCCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

DrugBank
Article
PubMed
n/an/a 2.81E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Thyroid peroxidase (TPO)


(Homo sapiens (Human))
BDBM50133597
PNG
(CHEBI:8502 | PROPYLTHIOURACIL | Propacil | Propylt...)
Show SMILES CCCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
Reactome pathway

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 3.38E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of TPO (unknown origin) using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric anal...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133597
PNG
(CHEBI:8502 | PROPYLTHIOURACIL | Propacil | Propylt...)
Show SMILES CCCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

DrugBank
Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133598
PNG
(CHEMBL3633458)
Show SMILES COc1ccccc1-c1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C11H10N2O2S/c1-15-9-5-3-2-4-7(9)8-6-10(14)13-11(16)12-8/h2-6H,1H3,(H2,12,13,14,16)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133600
PNG
(CHEMBL3633457)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
Show InChI InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241200
PNG
(CHEMBL4085228)
Show SMILES OCCN1CCN(CC1)c1cc(c(C#N)c(n1)N1CCCC(CO)C1)C(F)(F)F
Show InChI InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.68E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241212
PNG
(CHEMBL4092972)
Show SMILES C[C@@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m1/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241212
PNG
(CHEMBL4092972)
Show SMILES C[C@@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m1/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.42E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2D6 dextromethorphan O-demethylase activity in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C19 (S)-Mephenytoin 4'-hydroxylase activity in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM50241205
PNG
(CHEMBL1463512)
Show SMILES Oc1nc2ccccc2nc1C(F)(F)F
Show InChI InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C8 amodiaquine-N-deethylase activity in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 164 total )  |  Next  |  Last  >>
Jump to: