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Compile Data Set for Download or QSAR

Found 419 hits with Last Name = 'peng' and Initial = 'yh'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322822
PNG
((S)-N-(3-(4-(2-hydroxy-1-phenylethylamino)-6-pheny...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O3/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50432686
PNG
(CHEMBL2347963)
Show SMILES CN(C)CCC(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/t25-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50138819
PNG
(CHEMBL3753837)
Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1
Show InChI InChI=1/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2
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n/an/a 19n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis


J Med Chem 59: 282-93 (2016)


BindingDB Entry DOI: 10.7270/Q28917QW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50185944
PNG
(CHEMBL208472 | N-(1-(4-fluorophenyl)-3-(thiophen-2...)
Show SMILES Fc1ccc(cc1)-n1nc(cc1NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1cccs1
Show InChI InChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
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n/an/a 23n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from PPARgamma by SPA


J Med Chem 49: 2703-12 (2006)


Article DOI: 10.1021/jm051129s
BindingDB Entry DOI: 10.7270/Q2736QHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50432685
PNG
(CHEMBL2347960)
Show SMILES CN(C)CCCC(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C32H33N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127174
PNG
(CHEMBL3628599)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C23H21N5O3/c1-26-9-11-27(12-10-26)23(31)16-6-4-5-15(13-16)14-28-20-19(24-25-28)21(29)17-7-2-3-8-18(17)22(20)30/h2-8,13H,9-12,14H2,1H3
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n/an/a 30n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 33n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50432684
PNG
(CHEMBL2347961)
Show SMILES CN(C)CCCCC(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C33H35N5O3/c1-38(2)19-10-9-18-28(40)36-26-17-11-16-25(20-26)29-30-32(37-27(21-39)23-12-5-3-6-13-23)34-22-35-33(30)41-31(29)24-14-7-4-8-15-24/h3-8,11-17,20,22,27,39H,9-10,18-19,21H2,1-2H3,(H,36,40)(H,34,35,37)/t27-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145168
PNG
(CHEMBL3764319)
Show SMILES CC(=O)N1CCc2cc(ccc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c1-11(21)20-9-8-12-10-15(6-7-16(12)20)24(22,23)19-18-14-4-2-13(17)3-5-14/h2-7,10,18-19H,8-9H2,1H3
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n/an/a 35n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145157
PNG
(CHEMBL3763166)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)Cc3c2)cc1
Show InChI InChI=1S/C14H12BrN3O3S/c15-10-1-3-11(4-2-10)17-18-22(20,21)12-5-6-13-9(7-12)8-14(19)16-13/h1-7,17-18H,8H2,(H,16,19)
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n/an/a 36n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50126144
PNG
(CHEMBL3629569 | US10155972, Compound NewLink 1)
Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCCCC1
Show InChI InChI=1/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
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n/an/a 38n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis


J Med Chem 59: 282-93 (2016)


BindingDB Entry DOI: 10.7270/Q28917QW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50432681
PNG
(CHEMBL484270)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322816
PNG
(1-{4-[2-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamin...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1
Show InChI InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)
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n/an/a 43n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145166
PNG
(CHEMBL3763493)
Show SMILES Cn1c2ccc(cc2n(C)c1=O)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C15H15BrN4O3S/c1-19-13-8-7-12(9-14(13)20(2)15(19)21)24(22,23)18-17-11-5-3-10(16)4-6-11/h3-9,17-18H,1-2H3
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n/an/a 47n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50432687
PNG
(CHEMBL2347966)
Show SMILES CN(C)CC(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C30H29N5O3/c1-35(2)17-25(37)33-23-15-9-14-22(16-23)26-27-29(34-24(18-36)20-10-5-3-6-11-20)31-19-32-30(27)38-28(26)21-12-7-4-8-13-21/h3-16,19,24,36H,17-18H2,1-2H3,(H,33,37)(H,31,32,34)/t24-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127173
PNG
(CHEMBL3628598)
Show SMILES O=C(N1CCOCC1)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C22H18N4O4/c27-20-16-6-1-2-7-17(16)21(28)19-18(20)23-24-26(19)13-14-4-3-5-15(12-14)22(29)25-8-10-30-11-9-25/h1-7,12H,8-11,13H2
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n/an/a 48n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50181911
PNG
((5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2cc(ccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
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n/an/a 50n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145159
PNG
(CHEMBL3765205)
Show SMILES FC1(F)C(=O)Nc2ccc(cc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrF2N3O3S/c15-8-1-3-9(4-2-8)19-20-24(22,23)10-5-6-12-11(7-10)14(16,17)13(21)18-12/h1-7,19-20H,(H,18,21)
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n/an/a 52n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145164
PNG
(CHEMBL3765698)
Show SMILES Oc1nc2cc(ccc2[nH]1)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C13H11BrN4O3S/c14-8-1-3-9(4-2-8)17-18-22(20,21)10-5-6-11-12(7-10)16-13(19)15-11/h1-7,17-18H,(H2,15,16,19)
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n/an/a 57n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127164
PNG
(CHEMBL3628597)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C24H21N5O4/c1-15(30)27-9-11-28(12-10-27)24(33)17-6-4-5-16(13-17)14-29-21-20(25-26-29)22(31)18-7-2-3-8-19(18)23(21)32/h2-8,13H,9-12,14H2,1H3
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n/an/a 59n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145169
PNG
(CHEMBL3763974)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc(cc2)N2CCCC2=O)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c17-12-3-5-13(6-4-12)18-19-24(22,23)15-9-7-14(8-10-15)20-11-1-2-16(20)21/h3-10,18-19H,1-2,11H2
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n/an/a 68n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145160
PNG
(CHEMBL3764846)
Show SMILES CC1(C)C(=O)Nc2ccc(cc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c1-16(2)13-9-12(7-8-14(13)18-15(16)21)24(22,23)20-19-11-5-3-10(17)4-6-11/h3-9,19-20H,1-2H3,(H,18,21)
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n/an/a 70n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145161
PNG
(CHEMBL3765545)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)CCc3c2)cc1
Show InChI InChI=1S/C15H14BrN3O3S/c16-11-2-4-12(5-3-11)18-19-23(21,22)13-6-7-14-10(9-13)1-8-15(20)17-14/h2-7,9,18-19H,1,8H2,(H,17,20)
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n/an/a 73n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145158
PNG
(CHEMBL3764144)
Show SMILES CN1C(=O)Cc2cc(ccc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C15H14BrN3O3S/c1-19-14-7-6-13(8-10(14)9-15(19)20)23(21,22)18-17-12-4-2-11(16)3-5-12/h2-8,17-18H,9H2,1H3
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n/an/a 76n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145170
PNG
(CHEMBL3765405)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc(NC(=O)CCN3CCOCC3)cc2)cc1
Show InChI InChI=1S/C19H23BrN4O4S/c20-15-1-3-17(4-2-15)22-23-29(26,27)18-7-5-16(6-8-18)21-19(25)9-10-24-11-13-28-14-12-24/h1-8,22-23H,9-14H2,(H,21,25)
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n/an/a 77n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322821
PNG
((S)-N-(4-(4-(2-hydroxy-1-phenylethylamino)-6-pheny...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3ccc(NC(=O)C=C)cc3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O3/c1-2-24(35)32-22-15-13-20(14-16-22)25-26-28(33-23(17-34)19-9-5-3-6-10-19)30-18-31-29(26)36-27(25)21-11-7-4-8-12-21/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
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n/an/a 82n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145162
PNG
(CHEMBL3764508)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1
Show InChI InChI=1S/C15H12BrN3O3S/c16-11-2-4-12(5-3-11)18-19-23(21,22)13-6-7-14-10(9-13)1-8-15(20)17-14/h1-9,18-19H,(H,17,20)
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n/an/a 85n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127160
PNG
(CHEMBL3628595)
Show SMILES CCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-9-7-8-14(12-15)13-26-19-18(23-24-26)20(27)16-10-5-6-11-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 92n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 92n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50179236
PNG
(2-(5-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
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n/an/a 96n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR delta by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50179235
PNG
(2-{5-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazo...)
Show SMILES CCCc1c(OCCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C25H25F3N2O5/c1-2-5-18-21(9-7-19-23(18)35-29-24(19)25(26,27)28)34-13-4-3-12-33-17-6-8-20-16(14-17)10-11-30(20)15-22(31)32/h6-11,14H,2-5,12-13,15H2,1H3,(H,31,32)
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n/an/a 105n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127204
PNG
(CHEMBL3628602)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C23H21N5O3/c1-26-10-12-27(13-11-26)23(31)16-8-6-15(7-9-16)14-28-20-19(24-25-28)21(29)17-4-2-3-5-18(17)22(20)30/h2-9H,10-14H2,1H3
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n/an/a 108n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145163
PNG
(CHEMBL3763962)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)CCCc3c2)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c17-12-4-6-13(7-5-12)19-20-24(22,23)14-8-9-15-11(10-14)2-1-3-16(21)18-15/h4-10,19-20H,1-3H2,(H,18,21)
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n/an/a 112n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50181911
PNG
((5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2cc(ccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
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n/an/a 113n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR alpha by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127203
PNG
(CHEMBL3628601)
Show SMILES O=C(N1CCOCC1)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C22H18N4O4/c27-20-16-3-1-2-4-17(16)21(28)19-18(20)23-24-26(19)13-14-5-7-15(8-6-14)22(29)25-9-11-30-12-10-25/h1-8H,9-13H2
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n/an/a 116n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50181902
PNG
(2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-in...)
Show SMILES OC(=O)Cn1ccc2ccc(OCCCOc3ccc(cc3)C(=O)c3ccc(F)cc3)cc12
Show InChI InChI=1S/C26H22FNO5/c27-21-7-2-19(3-8-21)26(31)20-5-9-22(10-6-20)32-14-1-15-33-23-11-4-18-12-13-28(17-25(29)30)24(18)16-23/h2-13,16H,1,14-15,17H2,(H,29,30)
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n/an/a 116n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR alpha by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50179229
PNG
(2-{5-[3-(3-phenyl-7-propylbenzo[d]isoxazol-6-yloxy...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C29H28N2O5/c1-2-7-23-26(13-11-24-28(30-36-29(23)24)20-8-4-3-5-9-20)35-17-6-16-34-22-10-12-25-21(18-22)14-15-31(25)19-27(32)33/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33)
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n/an/a 120n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145165
PNG
(CHEMBL3765220)
Show SMILES Nc1nc2cc(ccc2[nH]1)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C13H12BrN5O2S/c14-8-1-3-9(4-2-8)18-19-22(20,21)10-5-6-11-12(7-10)17-13(15)16-11/h1-7,18-19H,(H3,15,16,17)
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n/an/a 122n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50179225
PNG
(2-{4-[3-(3-phenyl-7-propylbenzo[d]isoxazol-6-yloxy...)
Show SMILES CCCc1c(OCCCOc2cccc3n(CC(O)=O)ccc23)ccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33)
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n/an/a 127n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50181903
PNG
(2-(5-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propo...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2n(CC(O)=O)ccc2c1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H28FNO5/c1-2-4-22-17-23(29(34)20-5-8-24(30)9-6-20)7-12-27(22)36-16-3-15-35-25-10-11-26-21(18-25)13-14-31(26)19-28(32)33/h5-14,17-18H,2-4,15-16,19H2,1H3,(H,32,33)
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n/an/a 129n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127206
PNG
(CHEMBL3628604)
Show SMILES CCN(CC)C(=O)Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C23H22N4O3/c1-3-26(4-2)19(28)13-15-9-11-16(12-10-15)14-27-21-20(24-25-27)22(29)17-7-5-6-8-18(17)23(21)30/h5-12H,3-4,13-14H2,1-2H3
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n/an/a 145n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50179236
PNG
(2-(5-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
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n/an/a 152n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50179236
PNG
(2-(5-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
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n/an/a 152n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127158
PNG
(CHEMBL3628593)
Show SMILES OC(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C18H11N3O4/c22-16-12-6-1-2-7-13(12)17(23)15-14(16)19-20-21(15)9-10-4-3-5-11(8-10)18(24)25/h1-8H,9H2,(H,24,25)
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n/an/a 167n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50185942
PNG
((N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-...)
Show SMILES Fc1ccc(cc1)-n1nc(cc1NS(=O)(=O)c1ccc(s1)-c1cc(on1)C(F)(F)F)-c1cccs1
Show InChI InChI=1S/C21H12F4N4O3S3/c22-12-3-5-13(6-4-12)29-19(11-14(26-29)16-2-1-9-33-16)28-35(30,31)20-8-7-17(34-20)15-10-18(32-27-15)21(23,24)25/h1-11,28H
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n/an/a 175n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from PPARgamma by SPA


J Med Chem 49: 2703-12 (2006)


Article DOI: 10.1021/jm051129s
BindingDB Entry DOI: 10.7270/Q2736QHH
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127175
PNG
(CHEMBL3628600)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C24H21N5O4/c1-15(30)27-10-12-28(13-11-27)24(33)17-8-6-16(7-9-17)14-29-21-20(25-26-29)22(31)18-4-2-3-5-19(18)23(21)32/h2-9H,10-14H2,1H3
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n/an/a 176n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
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