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Compile Data Set for Download or QSAR

Found 895 hits with Last Name = 'connelly' and Initial = 'm'   
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))
BDBM50389319
PNG
(CHEMBL2063924)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CNC2)C1
Show InChI InChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles in presence of buff...


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377601
PNG
(CHEMBL259379)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(Cl)cc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C12H9Cl2N3S2/c13-8-4-7(5-9(14)6-8)11(16-17-12(15)18)10-2-1-3-19-10/h1-6H,(H3,15,17,18)
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n/an/a 3.60n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM199225
PNG
(US9216998, 8)
Show SMILES Nc1cc2CCCn3c(CCCOc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2
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n/an/a 4n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase (EL)


(Mus musculus (Mouse))
BDBM199225
PNG
(US9216998, 8)
Show SMILES Nc1cc2CCCn3c(CCCOc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2
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n/an/a 4n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM150300
PNG
(US8987247, 1)
Show SMILES Fc1ccc(cc1)-n1ccc2cc(ccc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2
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Janssen Pharmaceutica NV

US Patent


Assay Description
All rate-based assays were performed in black 384-well polypropylene polymerase chain reaction (PCR) microplates (Abgene) in a total volume of 30 ...


US Patent US8987247 (2015)


BindingDB Entry DOI: 10.7270/Q2V40SXC
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM150300
PNG
(US8987247, 1)
Show SMILES Fc1ccc(cc1)-n1ccc2cc(ccc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2
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Janssen Pharmaceutica NV

US Patent


Assay Description
All rate-based assays were performed in black 384-well polypropylene polymerase chain reaction (PCR) microplates (Abgene) in a total volume of 30 ...


US Patent US8987247 (2015)


BindingDB Entry DOI: 10.7270/Q2V40SXC
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145037
PNG
(CHEMBL3765783)
Show SMILES C[C@H]1CN(CC(=O)Nc2ccc3Sc4c(Sc3c2)cccc4-c2cc(=O)cc(o2)N2CCOCC2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C29H31N3O5S2/c1-18-15-31(16-19(2)36-18)17-27(34)30-20-6-7-24-26(12-20)38-25-5-3-4-22(29(25)39-24)23-13-21(33)14-28(37-23)32-8-10-35-11-9-32/h3-7,12-14,18-19H,8-11,15-17H2,1-2H3,(H,30,34)/t18-,19+
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n/an/a 6.30n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin)


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin)


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377600
PNG
(CHEMBL261657)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C17H13F6N3S/c1-9-2-4-10(5-3-9)14(25-26-15(24)27)11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h2-8H,1H3,(H3,24,26,27)
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n/an/a 7.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (Human))
BDBM50377597
PNG
(CHEMBL407264)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cccc(c1)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C16H14F3N3S/c1-10-5-7-11(8-6-10)14(21-22-15(20)23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3,(H3,20,22,23)
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n/an/a 9.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377598
PNG
(CHEMBL260921)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C14H9F6N3S2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)11(22-23-12(21)24)10-2-1-3-25-10/h1-6H,(H3,21,23,24)
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n/an/a 10.1n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377596
PNG
(CHEMBL261438)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cc(Cl)cc(Cl)c1 |w:8.9|
Show InChI InChI=1S/C15H13Cl2N3S/c1-9-2-4-10(5-3-9)14(19-20-15(18)21)11-6-12(16)8-13(17)7-11/h2-8H,1H3,(H3,18,20,21)
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n/an/a 11n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Ketohexokinase


(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)
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50208517
PNG
(2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...)
Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
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n/an/a 13n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ATM using p53 as substrate preincubated for 10 mins by ELISA


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM50443627
PNG
(CHEMBL3092450 | US9216998, 5)
Show SMILES COc1cc2CCCn3c(CCc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3
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n/an/a 14n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389323
PNG
(CHEMBL2063925)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNCC2)CC1
Show InChI InChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 15n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377594
PNG
(CHEMBL410086)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C18H15F6N3S/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)15(26-27-16(25)28)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H3,25,27,28)
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n/an/a 17n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Endothelial lipase (EL)


(Mus musculus (Mouse))
BDBM50443627
PNG
(CHEMBL3092450 | US9216998, 5)
Show SMILES COc1cc2CCCn3c(CCc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3
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n/an/a 17n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)
BDBM50245154
PNG
(CHEMBL4067795)
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n/an/a 18n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in rat forebrain membranes


J Med Chem 61: 2694-2706 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01282
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145038
PNG
(CHEMBL2143829)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
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n/an/a 20n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged ATM (unknown origin) using p53 as substrate by ELISA


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377590
PNG
(CHEMBL258588)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cccc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H16ClN3S/c17-14-8-4-7-13(11-14)15(19-20-16(18)21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,18,20,21)
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n/an/a 21n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM50433473
PNG
(CHEMBL2381070)
Show SMILES Fc1cc(F)cc(OCCCCCNC(=O)SCc2nnc(o2)-c2ccccc2)c1
Show InChI InChI=1S/C21H21F2N3O3S/c22-16-11-17(23)13-18(12-16)28-10-6-2-5-9-24-21(27)30-14-19-25-26-20(29-19)15-7-3-1-4-8-15/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H,24,27)
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n/an/a 23n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Time dependent inhibition of human EL (19 to 500) expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry


Bioorg Med Chem Lett 23: 2595-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.113
BindingDB Entry DOI: 10.7270/Q24T6KQV
More data for this
Ligand-Target Pair
Endothelial lipase (EL)


(Mus musculus (Mouse))
BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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n/an/a 26n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389321
PNG
(CHEMBL2063927)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-12-8-19(9-13-35)34-14-10-27-11-15-34/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 28n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268555
PNG
(6-(3-(furan-3-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccoc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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n/an/a 30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389322
PNG
(CHEMBL2063929)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C27H37N9S/c1-34-13-15-35(16-14-34)20-9-11-36(12-10-20)27-32-24-23(29-18-30-25(24)28-17-19-7-8-19)26(33-27)31-21-5-3-4-6-22(21)37-2/h3-6,18-20H,7-17H2,1-2H3,(H,28,29,30)(H,31,32,33)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Endothelial lipase (EL)


(Mus musculus (Mouse))
BDBM50443625
PNG
(CHEMBL3092448 | US9216998, 25)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCOc3cccc1c23
Show InChI InChI=1S/C19H16F3NO/c20-19(21,22)17-14-7-4-8-16-18(14)23(11-12-24-16)15(17)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2
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n/an/a 31n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase (EL)


(Mus musculus (Mouse))
BDBM199205
PNG
(US9216998, 9)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCCc3cccc1c23
Show InChI InChI=1S/C21H20F3N/c22-21(23,24)19-17-11-6-10-16-9-4-5-14-25(20(16)17)18(19)13-12-15-7-2-1-3-8-15/h1-3,6-8,10-11H,4-5,9,12-14H2
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n/an/a 36n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377592
PNG
(CHEMBL406601)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cc(Cl)cc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H15Cl2N3S/c17-13-8-12(9-14(18)10-13)15(20-21-16(19)22)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H3,19,21,22)
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n/an/a 39n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50276348
PNG
((2R, aS)-3,4-dihydro-2-[3-(1,1,2,2-tetrafluoroetho...)
Show SMILES O[C@@H](CN1[C@H](CCc2c1cccc2-c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-17-6-2-5-16(13-17)21-11-10-20-19(15-4-1-7-18(12-15)41-27(35,36)37)8-3-9-22(20)38(21)14-23(39)25(30,31)32/h1-9,12-13,21,23-24,39H,10-11,14H2/t21-,23+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human plasma-derived CETP activity by scintillation proximity assay


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM50443625
PNG
(CHEMBL3092448 | US9216998, 25)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCOc3cccc1c23
Show InChI InChI=1S/C19H16F3NO/c20-19(21,22)17-14-7-4-8-16-18(14)23(11-12-24-16)15(17)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2
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n/an/a 39n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389311
PNG
(CHEMBL2063916)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNC(C)(C)C1
Show InChI InChI=1S/C23H30N8S/c1-23(2)13-31(11-10-27-23)22-29-19-18(25-14-26-20(19)24-12-15-8-9-15)21(30-22)28-16-6-4-5-7-17(16)32-3/h4-7,14-15,27H,8-13H2,1-3H3,(H,24,25,26)(H,28,29,30)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM199205
PNG
(US9216998, 9)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCCc3cccc1c23
Show InChI InChI=1S/C21H20F3N/c22-21(23,24)19-17-11-6-10-16-9-4-5-14-25(20(16)17)18(19)13-12-15-7-2-1-3-8-15/h1-3,6-8,10-11H,4-5,9,12-14H2
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n/an/a 43n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389318
PNG
(CHEMBL2063923)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNC2)C1
Show InChI InChI=1S/C24H30N8S/c1-33-18-5-3-2-4-17(18)29-22-19-20(21(28-15-27-19)26-12-16-6-7-16)30-23(31-22)32-11-9-24(14-32)8-10-25-13-24/h2-5,15-16,25H,6-14H2,1H3,(H,26,27,28)(H,29,30,31)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377593
PNG
(CHEMBL261307)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cccc(F)c1 |w:8.9|
Show InChI InChI=1S/C15H14FN3S/c1-10-5-7-11(8-6-10)14(18-19-15(17)20)12-3-2-4-13(16)9-12/h2-9H,1H3,(H3,17,19,20)
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n/an/a 44n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)
BDBM50245237
PNG
(CHEMBL4074213)
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n/an/a 45n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL




J Med Chem 61: 2694-2706 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01282
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50276347
PNG
((+/-)-1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoro...)
Show SMILES OC(CN1C(CCc2c1cccc2-c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
Show InChI InChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-17-6-2-5-16(13-17)21-11-10-20-19(15-4-1-7-18(12-15)41-27(35,36)37)8-3-9-22(20)38(21)14-23(39)25(30,31)32/h1-9,12-13,21,23-24,39H,10-11,14H2
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n/an/a 45n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389320
PNG
(CHEMBL2063926)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-14-12-34(13-15-35)19-8-10-27-11-9-19/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 48n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Endothelial lipase (EL)


(Mus musculus (Mouse))
BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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n/an/a 48n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389307
PNG
(CHEMBL2063928)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C27H36N8S/c1-36-22-5-3-2-4-21(22)32-26-23-24(25(31-17-30-23)29-16-18-6-7-18)33-27(34-26)35-14-10-20(11-15-35)19-8-12-28-13-9-19/h2-5,17-20,28H,6-16H2,1H3,(H,29,30,31)(H,32,33,34)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)
BDBM50245225
PNG
(CHEMBL4099097)
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St. Jude Children's Research Hospital

Curated by ChEMBL




J Med Chem 61: 2694-2706 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01282
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 20: 1787-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)
BDBM50245227
PNG
(CHEMBL4077431)
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n/an/a 54n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL




J Med Chem 61: 2694-2706 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01282
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM199226
PNG
(US9216998, 10)
Show SMILES FC(F)(F)c1c(Cc2ccccc2)n2CCCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-11-6-10-15-9-4-5-12-24(19(15)16)17(18)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2
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Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...


US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)
BDBM50245148
PNG
(CHEMBL4077759)
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St. Jude Children's Research Hospital

Curated by ChEMBL




J Med Chem 61: 2694-2706 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01282
More data for this
Ligand-Target Pair
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