Found 293 hits with Last Name = 'michelsen' and Initial = 'k' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Rattus norvegicus (rat)) | BDBM31592
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1 Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Rattus norvegicus (rat)) | BDBM50365964
(CHEMBL1956235 | CHEMBL2070530)Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Rattus norvegicus (rat)) | BDBM31592
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1 Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351929
(CHEMBL1821820)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCCC(C)(C)C |r| Show InChI InChI=1S/C26H33N3O/c1-17-8-6-7-9-22(17)19-10-11-23-20(15-19)16-21(24(27)29-23)14-18(2)25(30)28-13-12-26(3,4)5/h6-11,15-16,18H,12-14H2,1-5H3,(H2,27,29)(H,28,30)/t18-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.650 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351935
(CHEMBL1821728)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)N[C@@H]1CCOC(C)(C)C1 |r| Show InChI InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50389801
(CHEMBL2070528)Show SMILES COc1cc2nncc(-c3cnc(N[C@@H](C)Cc4ccccn4)c(C)c3)c2cc1OC |r| Show InChI InChI=1S/C24H25N5O2/c1-15-9-17(13-26-24(15)28-16(2)10-18-7-5-6-8-25-18)20-14-27-29-21-12-23(31-4)22(30-3)11-19(20)21/h5-9,11-14,16H,10H2,1-4H3,(H,26,28)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by... |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50365964
(CHEMBL1956235 | CHEMBL2070530)Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by... |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447276
(CHEMBL3113985)Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1C2CCC1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r| Show InChI InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19/h2-7,12,19-21,31H,8-11,13-16H2,1H3/t19?,20?,21-,23?/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351924
(CHEMBL1821815)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1 |r| Show InChI InChI=1S/C27H33N3O/c1-18-8-6-7-11-24(18)21-12-13-25-22(15-21)16-23(26(28)30-25)14-19(2)27(31)29-17-20-9-4-3-5-10-20/h6-8,11-13,15-16,19-20H,3-5,9-10,14,17H2,1-2H3,(H2,28,30)(H,29,31)/t19-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Rattus norvegicus (rat)) | BDBM50365964
(CHEMBL1956235 | CHEMBL2070530)Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.47 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351923
(CHEMBL1821814)Show SMILES CC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1 Show InChI InChI=1S/C27H33N3O/c1-18-8-6-7-11-24(18)21-12-13-25-22(15-21)16-23(26(28)30-25)14-19(2)27(31)29-17-20-9-4-3-5-10-20/h6-8,11-13,15-16,19-20H,3-5,9-10,14,17H2,1-2H3,(H2,28,30)(H,29,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500213
(CHEMBL3746243)Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1c(Cl)cnc(N)c1F |r| Show InChI InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447275
(CHEMBL3114185)Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50389800
(CHEMBL2070529)Show SMILES CCN(CC(F)F)c1ncc(cc1C)-c1cnnc2cc(OC)c(OC)cc12 Show InChI InChI=1S/C20H22F2N4O2/c1-5-26(11-19(21)22)20-12(2)6-13(9-23-20)15-10-24-25-16-8-18(28-4)17(27-3)7-14(15)16/h6-10,19H,5,11H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by... |
J Med Chem 55: 4776-87 (2012)
Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500210
(CHEMBL3745887)Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1nc(N)ccc1Cl |r| Show InChI InChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-10-11-28-19(13-15)17-5-3-4-14-12-20(34-24(14)17)23(30-35(32,33)16-6-7-16)22-18(26)8-9-21(27)29-22/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447273
(CHEMBL3114186)Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447274
(CHEMBL3114183)Show SMILES CC#CC1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447272
(CHEMBL3113980)Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447271
(CHEMBL3114187)Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50448558
(CHEMBL3127349)Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H27F6N3O4S2/c1-16-15-36-11-10-30(16)13-19-14-31(38(34,35)20-3-2-12-37-20)8-9-32(19)18-6-4-17(5-7-18)21(33,22(24,25)26)23(27,28)29/h2-7,12,16,19,33H,8-11,13-15H2,1H3/t16-,19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit... |
J Med Chem 57: 309-24 (2014)
Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351934
(CHEMBL1821825)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCOCC1 |r| Show InChI InChI=1S/C26H31N3O2/c1-17-5-3-4-6-23(17)20-7-8-24-21(14-20)15-22(25(27)29-24)13-18(2)26(30)28-16-19-9-11-31-12-10-19/h3-8,14-15,18-19H,9-13,16H2,1-2H3,(H2,27,29)(H,28,30)/t18-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351937
(CHEMBL1821827)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1Cl)C(=O)NCCC(C)(C)C |r| Show InChI InChI=1S/C24H29ClN4O/c1-15(23(30)28-11-9-24(2,3)4)12-18-14-17-13-16(7-8-20(17)29-22(18)26)21-19(25)6-5-10-27-21/h5-8,10,13-15H,9,11-12H2,1-4H3,(H2,26,29)(H,28,30)/t15-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500200
(CHEMBL3746444)Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1nc(N)c(F)cc1Cl |r| Show InChI InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-19(11-14)16-5-3-4-13-10-20(35-23(13)16)22(31-36(33,34)15-6-7-15)21-17(26)12-18(27)24(28)30-21/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351928
(CHEMBL1821819)Show SMILES CCCC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1 Show InChI InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50448559
(CHEMBL3127352)Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit... |
J Med Chem 57: 309-24 (2014)
Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4 |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447270
(CHEMBL3113988)Show SMILES C[C@@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,THB:15:16:18.19:24.22.23,20:19:16:24.22.23| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20-,21-,23-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351940
(CHEMBL1821830)Show SMILES CC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C(C)=O)C(=O)NCCC(C)(C)C Show InChI InChI=1S/C27H33N3O2/c1-17(26(32)29-13-12-27(3,4)5)14-21-16-20-15-19(10-11-24(20)30-25(21)28)23-9-7-6-8-22(23)18(2)31/h6-11,15-17H,12-14H2,1-5H3,(H2,28,30)(H,29,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351926
(CHEMBL1821817)Show SMILES CCC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1 Show InChI InChI=1S/C28H35N3O/c1-3-21(28(32)30-18-20-10-5-4-6-11-20)15-24-17-23-16-22(13-14-26(23)31-27(24)29)25-12-8-7-9-19(25)2/h7-9,12-14,16-17,20-21H,3-6,10-11,15,18H2,1-2H3,(H2,29,31)(H,30,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351936
(CHEMBL1821826)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C(=O)NCCC(C)(C)C |r| Show InChI InChI=1S/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447269
(CHEMBL3113989)Show SMILES C[C@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,THB:15:16:18.19:23.22.24,20:19:16:23.22.24| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20-,21-,23+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500205
(CHEMBL3746456)Show SMILES Clc1ccccc1[C@@H](NS(=O)(=O)c1ccc2OCCCOc2c1)c1cc2ccccc2s1 |r| Show InChI InChI=1S/C24H20ClNO4S2/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-22(16)31-23)26-32(27,28)17-10-11-20-21(15-17)30-13-5-12-29-20/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351935
(CHEMBL1821728)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)N[C@@H]1CCOC(C)(C)C1 |r| Show InChI InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloidbeta 40 level by sandwich ELISA |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500201
(CHEMBL3746034)Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1nc(N)ncc1Cl |r| Show InChI InChI=1S/C24H24ClN5O3S2/c1-24(2,31)14-8-9-27-18(11-14)16-5-3-4-13-10-19(34-22(13)16)21(30-35(32,33)15-6-7-15)20-17(25)12-28-23(26)29-20/h3-5,8-12,15,21,30-31H,6-7H2,1-2H3,(H2,26,28,29)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351930
(CHEMBL1821821)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C27H27N3O/c1-18-8-6-7-11-24(18)21-12-13-25-22(15-21)16-23(26(28)30-25)14-19(2)27(31)29-17-20-9-4-3-5-10-20/h3-13,15-16,19H,14,17H2,1-2H3,(H2,28,30)(H,29,31)/t19-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50447292
(CHEMBL3113979)Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C)(O)C(F)(F)F)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit... |
J Med Chem 57: 309-24 (2014)
Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500203
(CHEMBL3746655)Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1cc(N)ncc1Cl |r| Show InChI InChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-8-9-28-20(11-15)17-5-3-4-14-10-21(34-24(14)17)23(30-35(32,33)16-6-7-16)18-12-22(27)29-13-19(18)26/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447268
(CHEMBL3113990)Show SMILES C[C@@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.24.22,THB:15:16:18.19:23.24.22| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19+,20-,21-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447267
(CHEMBL3113987)Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.22.24| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20+,21+,23?/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351927
(CHEMBL1821818)Show SMILES CC(C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1 Show InChI InChI=1S/C29H37N3O/c1-19(2)26(29(33)31-18-21-10-5-4-6-11-21)17-24-16-23-15-22(13-14-27(23)32-28(24)30)25-12-8-7-9-20(25)3/h7-9,12-16,19,21,26H,4-6,10-11,17-18H2,1-3H3,(H2,30,32)(H,31,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351932
(CHEMBL1821823)Show SMILES CC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCc1cncs1 Show InChI InChI=1S/C24H24N4OS/c1-15-5-3-4-6-21(15)17-7-8-22-18(10-17)11-19(23(25)28-22)9-16(2)24(29)27-13-20-12-26-14-30-20/h3-8,10-12,14,16H,9,13H2,1-2H3,(H2,25,28)(H,27,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351921
(CHEMBL1821812)Show SMILES Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1 Show InChI InChI=1S/C26H31N3O/c1-18-7-5-6-10-23(18)20-11-13-24-22(15-20)16-21(26(27)29-24)12-14-25(30)28-17-19-8-3-2-4-9-19/h5-7,10-11,13,15-16,19H,2-4,8-9,12,14,17H2,1H3,(H2,27,29)(H,28,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351936
(CHEMBL1821826)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C(=O)NCCC(C)(C)C |r| Show InChI InChI=1S/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloidbeta 40 level by sandwich ELISA |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50448562
(CHEMBL3127348)Show SMILES OC(c1ccc(cc1)N1CCN(C[C@@H]1CN1CCOCC1)S(=O)(=O)c1cccs1)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H25F6N3O4S2/c23-21(24,25)20(32,22(26,27)28)16-3-5-17(6-4-16)31-8-7-30(37(33,34)19-2-1-13-36-19)15-18(31)14-29-9-11-35-12-10-29/h1-6,13,18,32H,7-12,14-15H2/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit... |
J Med Chem 57: 309-24 (2014)
Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4 |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447266
(CHEMBL3113986)Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.22.24| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20+,21-,23?/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50351933
(CHEMBL1821824)Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCc1cnccn1 |r| Show InChI InChI=1S/C25H25N5O/c1-16-5-3-4-6-22(16)18-7-8-23-19(12-18)13-20(24(26)30-23)11-17(2)25(31)29-15-21-14-27-9-10-28-21/h3-10,12-14,17H,11,15H2,1-2H3,(H2,26,30)(H,29,31)/t17-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay |
J Med Chem 54: 5836-57 (2011)
Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500204
(CHEMBL3747784)Show SMILES Clc1ccccc1[C@@H](NS(=O)(=O)c1ccc2OCCCOc2c1)c1cc2ccccc2o1 |r| Show InChI InChI=1S/C24H20ClNO5S/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-20(16)31-23)26-32(27,28)17-10-11-21-22(15-17)30-13-5-12-29-21/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447265
(CHEMBL3113991)Show SMILES C[C@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.24.22,THB:15:16:18.19:23.24.22| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19+,20-,21-,23-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50500193
(CHEMBL3747365)Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1c(F)cccc1Cl |r| Show InChI InChI=1S/C26H24ClFN2O3S2/c1-26(2,31)16-11-12-29-21(14-16)18-6-3-5-15-13-22(34-25(15)18)24(30-35(32,33)17-9-10-17)23-19(27)7-4-8-20(23)28/h3-8,11-14,17,24,30-31H,9-10H2,1-2H3/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc... |
J Med Chem 58: 9663-79 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP |
More data for this
Ligand-Target Pair | |
Hexokinase-4
(Homo sapiens (Human)) | BDBM50447264
(CHEMBL3114188)Show SMILES CCC#CC1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 Show InChI InChI=1S/C22H22F6N4O3S/c1-2-3-4-17-14-31(36(34,35)18-9-10-19(29)30-13-18)11-12-32(17)16-7-5-15(6-8-16)20(33,21(23,24)25)22(26,27)28/h5-10,13,17,33H,2,11-12,14H2,1H3,(H2,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ... |
J Med Chem 57: 325-38 (2014)
Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5 |
More data for this
Ligand-Target Pair | |
Glucokinase regulatory protein
(Homo sapiens (Human)) | BDBM50448563
(CHEMBL3127347)Show SMILES OC(c1ccc(cc1)N1CCN(C[C@@H]1CC1CCOCC1)S(=O)(=O)c1cccs1)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H26F6N2O4S2/c24-22(25,26)21(32,23(27,28)29)17-3-5-18(6-4-17)31-10-9-30(37(33,34)20-2-1-13-36-20)15-19(31)14-16-7-11-35-12-8-16/h1-6,13,16,19,32H,7-12,14-15H2/t19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit... |
J Med Chem 57: 309-24 (2014)
Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4 |
More data for this
Ligand-Target Pair | |
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