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18 similar compounds to monomer 50177028

Compile data set for download or QSAR
Wt: 505.4
BDBM50176995
Wt: 443.9
BDBM50177005
Wt: 517.9
BDBM50177006
Wt: 394.9
BDBM50177009
Wt: 429.9
BDBM50177004
Wt: 352.3
BDBM50177001
Wt: 595.6
BDBM50177010
Wt: 488.5
BDBM50177019
Wt: 382.7
BDBM50177021
Wt: 381.8
BDBM50177022
Wt: 348.2
BDBM50177024
Wt: 306.4
BDBM50177026
Wt: 150.9
BDBM50177027
Wt: 367.4
BDBM50177042
Wt: 431.5
BDBM50177043
Displayed 1 to 15 (of 18 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 48 hits for monomerid = 50176995,50177005,50177006,50177009,50177004,50177001,50177010,50177019,50177021,50177022,50177024,50177026,50177027,50177042,50177043   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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20n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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160n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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160n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50177004
PNG
(CHEMBL3813833)
Show SMILES Cl.CCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N
Show InChI InChI=1/C22H27N5O2.ClH/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24;/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24);1H/t19-;/s2
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980n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50177006
PNG
(CHEMBL3814849)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc2cc(OCc3ccc(cc3)C(F)(F)F)ccc2c1
Show InChI InChI=1/C25H22F3N5O2.ClH/c26-25(27,28)19-8-3-15(4-9-19)14-34-20-10-7-16-12-18(6-5-17(16)13-20)22-31-23(35-32-22)21-2-1-11-33(21)24(29)30;/h3-10,12-13,21H,1-2,11,14H2,(H3,29,30);1H/t21-;/s2
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1.02E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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1.07E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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1.07E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50177005
PNG
(CHEMBL3813772)
Show SMILES Cl.CCCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N
Show InChI InChI=1/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/s2
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3.80E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50177004
PNG
(CHEMBL3813833)
Show SMILES Cl.CCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N
Show InChI InChI=1/C22H27N5O2.ClH/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24;/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24);1H/t19-;/s2
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7.20E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50177009
PNG
(CHEMBL3814083)
Show SMILES Clc1ccc(cc1)C12CC3CC(CC(CC(=O)NCc4ccncc4)(C3)C1)C2
Show InChI InChI=1/C24H27ClN2O/c25-21-3-1-20(2-4-21)24-12-18-9-19(13-24)11-23(10-18,16-24)14-22(28)27-15-17-5-7-26-8-6-17/h1-8,18-19H,9-16H2,(H,27,28)
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9.80E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 after 2 hrs by HPLC assay


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50177005
PNG
(CHEMBL3813772)
Show SMILES Cl.CCCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N
Show InChI InChI=1/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50177006
PNG
(CHEMBL3814849)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc2cc(OCc3ccc(cc3)C(F)(F)F)ccc2c1
Show InChI InChI=1/C25H22F3N5O2.ClH/c26-25(27,28)19-8-3-15(4-9-19)14-34-20-10-7-16-12-18(6-5-17(16)13-20)22-31-23(35-32-22)21-2-1-11-33(21)24(29)30;/h3-10,12-13,21H,1-2,11,14H2,(H3,29,30);1H/t21-;/s2
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>2.00E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177021
PNG
(CHEMBL3814743)
Show SMILES Cl.CN(C\C=C\c1ccc(Cl)cc1Cl)Cc1cccc2ccoc12
Show InChI InChI=1S/C19H17Cl2NO.ClH/c1-22(10-3-6-14-7-8-17(20)12-18(14)21)13-16-5-2-4-15-9-11-23-19(15)16;/h2-9,11-12H,10,13H2,1H3;1H/b6-3+;
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n/an/a 740n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 339n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177024
PNG
(CHEMBL3813990)
Show SMILES Cl.CN(C\C=C\c1ccc(Cl)cc1)Cc1cccc2ccoc12
Show InChI InChI=1S/C19H18ClNO.ClH/c1-21(12-3-4-15-7-9-18(20)10-8-15)14-17-6-2-5-16-11-13-22-19(16)17;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 219n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 3.71E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch-clamp method


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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n/an/an/a 291n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 assessed...


J Med Chem 59: 3562-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01828
BindingDB Entry DOI: 10.7270/Q2P55QFZ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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n/an/an/a 4.08E+4n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 by isothermal titrat...


J Med Chem 59: 3562-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01828
BindingDB Entry DOI: 10.7270/Q2P55QFZ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50177027
PNG
(CPC-211 | Ceresine | DCA | SODIUM DICHLOROACETATE ...)
Show SMILES [Na+].[O-]C(=O)C(Cl)Cl
Show InChI InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
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n/an/an/a>1.00E+6n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 by isothermal titrat...


J Med Chem 59: 3562-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01828
BindingDB Entry DOI: 10.7270/Q2P55QFZ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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n/an/an/a 7.87E+3n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 assessed...


J Med Chem 59: 3562-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01828
BindingDB Entry DOI: 10.7270/Q2P55QFZ
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50177042
PNG
(CHEMBL3730906)
Show SMILES Cn1ccc2cc(ccc12)-c1cnc2cnc(cn12)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C22H17N5O/c1-26-8-7-16-10-15(5-6-19(16)26)20-11-25-21-12-24-18(13-27(20)21)14-3-2-4-17(9-14)22(23)28/h2-13H,1H3,(H2,23,28)
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n/an/a 427n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu bind...


J Med Chem 59: 4302-13 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01974
BindingDB Entry DOI: 10.7270/Q2DN46ZF
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50177043
PNG
(CHEMBL3814671)
Show SMILES CN1CCC(CC1)NCc1ccc(Nc2ncc3cnn([C@H]4C[C@@H]5CC[C@H]4C5)c3n2)cc1
Show InChI InChI=1/C25H33N7/c1-31-10-8-21(9-11-31)26-14-17-3-6-22(7-4-17)29-25-27-15-20-16-28-32(24(20)30-25)23-13-18-2-5-19(23)12-18/h3-4,6-7,15-16,18-19,21,23,26H,2,5,8-14H2,1H3,(H,27,29,30)/t18-,19+,23+/s2
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n/an/a 339n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu bind...


J Med Chem 59: 4302-13 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01974
BindingDB Entry DOI: 10.7270/Q2DN46ZF
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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n/an/an/a 4.08E+4n/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50176995
PNG
(CHEMBL3814018)
Show SMILES OC(=O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(cc3)C(O)=O)c(=O)[nH]c2=O)c1
Show InChI InChI=1S/C26H23N3O8/c30-22(27-14-18-3-1-4-21(13-18)37-12-2-5-23(31)32)11-10-20-16-29(26(36)28-24(20)33)15-17-6-8-19(9-7-17)25(34)35/h1,3-4,6-9,13,16H,2,5,12,14-15H2,(H,27,30)(H,31,32)(H,34,35)(H,28,33,36)
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n/an/a 6n/an/an/an/an/an/a



ZHAW Zurich University of Applied Sciences

Curated by ChEMBL


Assay Description
Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by ...


J Med Chem 60: 9585-9598 (2017)

More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM50176995
PNG
(CHEMBL3814018)
Show SMILES OC(=O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(cc3)C(O)=O)c(=O)[nH]c2=O)c1
Show InChI InChI=1S/C26H23N3O8/c30-22(27-14-18-3-1-4-21(13-18)37-12-2-5-23(31)32)11-10-20-16-29(26(36)28-24(20)33)15-17-6-8-19(9-7-17)25(34)35/h1,3-4,6-9,13,16H,2,5,12,14-15H2,(H,27,30)(H,31,32)(H,34,35)(H,28,33,36)
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n/an/a 8.40E+3n/an/an/an/an/an/a



ZHAW Zurich University of Applied Sciences

Curated by ChEMBL


Assay Description
Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay


J Med Chem 60: 9585-9598 (2017)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 3.70E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 3 mins by QPatch test


J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 300n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21 (DE3)/pET28a::CrtN assessed as reduction in staphyloxa...


J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 5.5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrop...


J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 0.400n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...


J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
More data for this
Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(Staphylococcus aureus (strain MW2))
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 3.40n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrop...


J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50177027
PNG
(CPC-211 | Ceresine | DCA | SODIUM DICHLOROACETATE ...)
Show SMILES [Na+].[O-]C(=O)C(Cl)Cl
Show InChI InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Pyruvate dehydrogenase kinase


J Med Chem 42: 2741-6 (1999)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50177027
PNG
(CPC-211 | Ceresine | DCA | SODIUM DICHLOROACETATE ...)
Show SMILES [Na+].[O-]C(=O)C(Cl)Cl
Show InChI InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
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n/an/an/an/a 1.30E+5n/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vivo inhibion of pyruvate dehydrogenase kinase, increased oxidation of lactate


J Med Chem 42: 2741-6 (1999)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50177027
PNG
(CPC-211 | Ceresine | DCA | SODIUM DICHLOROACETATE ...)
Show SMILES [Na+].[O-]C(=O)C(Cl)Cl
Show InChI InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of porcine pyruvate dehydrogenase kinase (PDHK)in a primary enzymatic assay


J Med Chem 43: 2248-57 (2000)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/an/an/a 30n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gen...


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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n/an/an/an/a 503n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gen...


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/an/an/a 205n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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n/an/an/an/a 1.73E+3n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/a 0.600n/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding to human LXRbeta by radioligand displacement assay


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/a 34n/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to human LXRalpha by radioligand displacement assay


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/an/an/a 30n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assay


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/an/an/a 205n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assay


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/an/an/a 1n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding to human LXRbeta


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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n/an/an/an/a 19n/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to human LXRalpha


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50177001
PNG
(XANTHOHUMOL C | Xanthohumol C)
Show SMILES COc1cc2OC(C)(C)C=Cc2c(O)c1C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human polymorphonuclear leukocytes preincubated for 10 mins followed by addition of arachidonic acid as substrate measured afte...


J Nat Prod 79: 590-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01052
BindingDB Entry DOI: 10.7270/Q2639RNJ
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Rattus norvegicus)
BDBM50177027
PNG
(CPC-211 | Ceresine | DCA | SODIUM DICHLOROACETATE ...)
Show SMILES [Na+].[O-]C(=O)C(Cl)Cl
Show InChI InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor from rats.


J Med Chem 43: 236-49 (2000)

More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50176995
PNG
(CHEMBL3814018)
Show SMILES OC(=O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(cc3)C(O)=O)c(=O)[nH]c2=O)c1
Show InChI InChI=1S/C26H23N3O8/c30-22(27-14-18-3-1-4-21(13-18)37-12-2-5-23(31)32)11-10-20-16-29(26(36)28-24(20)33)15-17-6-8-19(9-7-17)25(34)35/h1,3-4,6-9,13,16H,2,5,12,14-15H2,(H,27,30)(H,31,32)(H,34,35)(H,28,33,36)
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n/an/a 6n/an/an/an/an/an/a



Swiss Federal Institute of Technology (ETH)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 (85 to 255 residues) expressed in Escherichia coli using 5-FAM/QXLTM as substrate by fluorometric assay


J Med Chem 59: 4077-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01849
BindingDB Entry DOI: 10.7270/Q2FN184P
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50177001
PNG
(XANTHOHUMOL C | Xanthohumol C)
Show SMILES COc1cc2OC(C)(C)C=Cc2c(O)c1C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as ...


J Nat Prod 79: 590-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01052
BindingDB Entry DOI: 10.7270/Q2639RNJ
More data for this
Ligand-Target Pair