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Compile Data Set for Download or QSAR

Found 848 hits with Last Name = 'peng' and Initial = 'c'   
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251022
PNG
(3-(4-hydroxy-3,5-diiodobenzoyl)-2-propyl-4H-chrome...)
Show SMILES CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C19H14I2O4/c1-2-5-15-16(18(23)11-6-3-4-7-14(11)25-15)17(22)10-8-12(20)19(24)13(21)9-10/h3-4,6-9,24H,2,5H2,1H3
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4.20n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273790
PNG
(6-Bromo-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quinol...)
Show SMILES Brc1ccc2nc(cc(C(=O)Nc3ccc4ccccc4c3)c2c1)-c1ccncc1
Show InChI InChI=1S/C25H16BrN3O/c26-19-6-8-23-21(14-19)22(15-24(29-23)17-9-11-27-12-10-17)25(30)28-20-7-5-16-3-1-2-4-18(16)13-20/h1-15H,(H,28,30)
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9n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273447
PNG
(6,8-Dimethyl-N-(naphthalen-2-yl)-2-(pyridin-4-yl)q...)
Show SMILES Cc1cc(C)c2nc(cc(C(=O)Nc3ccc4ccccc4c3)c2c1)-c1ccncc1
Show InChI InChI=1S/C27H21N3O/c1-17-13-18(2)26-23(14-17)24(16-25(30-26)20-9-11-28-12-10-20)27(31)29-22-8-7-19-5-3-4-6-21(19)15-22/h3-16H,1-2H3,(H,29,31)
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11n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50492518
PNG
(Florbetapir | US10906900, AV45)
Show SMILES CNc1ccc(\C=C\c2ccc(OCCOCCOCCF)nc2)cc1
Show InChI InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+
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11n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273788
PNG
(6-Chloro-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quino...)
Show SMILES Clc1ccc2nc(cc(C(=O)Nc3ccc4ccccc4c3)c2c1)-c1ccncc1
Show InChI InChI=1S/C25H16ClN3O/c26-19-6-8-23-21(14-19)22(15-24(29-23)17-9-11-27-12-10-17)25(30)28-20-7-5-16-3-1-2-4-18(16)13-20/h1-15H,(H,28,30)
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12n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50493380
PNG
(CHEMBL2425469)
Show SMILES ONC(=O)CC(O)c1cccc(Cl)c1
Show InChI InChI=1S/C9H10ClNO3/c10-7-3-1-2-6(4-7)8(12)5-9(13)11-14/h1-4,8,12,14H,5H2,(H,11,13)
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14n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed-type competitive inhibition of Helicobacter pylori ATCC 43504 urease using urea as substrate by Lineweaver-burk plot analysis


Eur J Med Chem 68: 212-21 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.047
BindingDB Entry DOI: 10.7270/Q28G8PNR
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM370555
PNG
((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...)
Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)|
Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
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19n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50158460
PNG
((3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
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19n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 51: 648-54 (2008)


Article DOI: 10.1021/jm701130z
BindingDB Entry DOI: 10.7270/Q2M32VH2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50158460
PNG
((3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
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19n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500796
PNG
(CHEMBL3760007)
Show SMILES CN(C)c1ccc(OCc2ccc(OCCF)cc2)cc1
Show InChI InChI=1S/C17H20FNO2/c1-19(2)15-5-9-17(10-6-15)21-13-14-3-7-16(8-4-14)20-12-11-18/h3-10H,11-13H2,1-2H3
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21n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251021
PNG
(2-ethyl-3-(4-hydroxy-3,5-diiodobenzoyl)-4H-chromen...)
Show SMILES CCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C18H12I2O4/c1-2-13-15(17(22)10-5-3-4-6-14(10)24-13)16(21)9-7-11(19)18(23)12(20)8-9/h3-8,23H,2H2,1H3
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23n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500797
PNG
(CHEMBL3758709)
Show SMILES CN(C)c1ccc(COc2ccc(OCCF)cc2)cc1
Show InChI InChI=1S/C17H20FNO2/c1-19(2)15-5-3-14(4-6-15)13-21-17-9-7-16(8-10-17)20-12-11-18/h3-10H,11-13H2,1-2H3
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26n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50122787
PNG
(2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyr...)
Show SMILES CN(C)c1ccc(cc1)-c1cn2cc(I)ccc2n1
Show InChI InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3
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32n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273785
PNG
(CHEMBL456181 | N-(Naphthalen-2-yl)-2-(pyridin-4-yl...)
Show SMILES O=C(Nc1ccc2ccccc2c1)c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C25H17N3O/c29-25(27-20-10-9-17-5-1-2-6-19(17)15-20)22-16-24(18-11-13-26-14-12-18)28-23-8-4-3-7-21(22)23/h1-16H,(H,27,29)
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33n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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39n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251020
PNG
(3-(4-hydroxy-3,5-diiodobenzoyl)-2-methyl-4H-chrome...)
Show SMILES Cc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C17H10I2O4/c1-8-14(16(21)10-4-2-3-5-13(10)23-8)15(20)9-6-11(18)17(22)12(19)7-9/h2-7,22H,1H3
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41n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251136
PNG
(3-(3,5-diiodo-4-methoxybenzoyl)-2-propyl-4H-chrome...)
Show SMILES CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(OC)c(I)c1
Show InChI InChI=1S/C20H16I2O4/c1-3-6-16-17(19(24)12-7-4-5-8-15(12)26-16)18(23)11-9-13(21)20(25-2)14(22)10-11/h4-5,7-10H,3,6H2,1-2H3
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44.3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50493373
PNG
(CHEMBL2425478)
Show SMILES ONC(=O)CC(O)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C9H9Cl2NO3/c10-6-3-1-2-5(9(6)11)7(13)4-8(14)12-15/h1-3,7,13,15H,4H2,(H,12,14)
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45n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed-type competitive inhibition of Helicobacter pylori ATCC 43504 urease using urea as substrate by Lineweaver-burk plot analysis


Eur J Med Chem 68: 212-21 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.047
BindingDB Entry DOI: 10.7270/Q28G8PNR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273444
PNG
(CHEMBL463976 | N-Phenyl-2-(pyridin-4-yl)quinoline-...)
Show SMILES O=C(Nc1ccccc1)c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C21H15N3O/c25-21(23-16-6-2-1-3-7-16)18-14-20(15-10-12-22-13-11-15)24-19-9-5-4-8-17(18)19/h1-14H,(H,23,25)
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100n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50232842
PNG
(3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-4H-chrome...)
Show SMILES CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C18H12Br2O4/c1-2-13-15(17(22)10-5-3-4-6-14(10)24-13)16(21)9-7-11(19)18(23)12(20)8-9/h3-8,23H,2H2,1H3
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101n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 51: 648-54 (2008)


Article DOI: 10.1021/jm701130z
BindingDB Entry DOI: 10.7270/Q2M32VH2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50232842
PNG
(3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-4H-chrome...)
Show SMILES CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C18H12Br2O4/c1-2-13-15(17(22)10-5-3-4-6-14(10)24-13)16(21)9-7-11(19)18(23)12(20)8-9/h3-8,23H,2H2,1H3
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101n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273393
PNG
(CHEMBL514730 | N-(Naphthalen-1-ylmethyl)-2-(pyridi...)
Show SMILES O=C(NCc1cccc2ccccc12)c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C26H19N3O/c30-26(28-17-20-8-5-7-18-6-1-2-9-21(18)20)23-16-25(19-12-14-27-15-13-19)29-24-11-4-3-10-22(23)24/h1-16H,17H2,(H,28,30)
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113n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of purified CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500791
PNG
(CHEMBL3759263)
Show SMILES COc1ccc(COc2ccc(OCCF)cc2)cc1
Show InChI InChI=1S/C16H17FO3/c1-18-14-4-2-13(3-5-14)12-20-16-8-6-15(7-9-16)19-11-10-17/h2-9H,10-12H2,1H3
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119n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273393
PNG
(CHEMBL514730 | N-(Naphthalen-1-ylmethyl)-2-(pyridi...)
Show SMILES O=C(NCc1cccc2ccccc12)c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C26H19N3O/c30-26(28-17-20-8-5-7-18-6-1-2-9-21(18)20)23-16-25(19-12-14-27-15-13-19)29-24-11-4-3-10-22(23)24/h1-16H,17H2,(H,28,30)
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125n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273394
PNG
(CHEMBL463577 | N-(Naphthalen-1-ylmethyl)-2-(pyridi...)
Show SMILES O=C(NCc1cccc2ccccc12)c1cc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C26H19N3O/c30-26(28-17-19-9-5-8-18-7-1-2-11-21(18)19)23-15-25(20-10-6-14-27-16-20)29-24-13-4-3-12-22(23)24/h1-16H,17H2,(H,28,30)
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152n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500792
PNG
(CHEMBL3758500)
Show SMILES COc1ccc(OCc2ccc(OCCF)cc2)cc1
Show InChI InChI=1S/C16H17FO3/c1-18-14-6-8-16(9-7-14)20-12-13-2-4-15(5-3-13)19-11-10-17/h2-9H,10-12H2,1H3
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153n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500793
PNG
(CHEMBL3758630)
Show SMILES CN(C)c1ccc(COc2ccc(OCCOCCF)cc2)cc1
Show InChI InChI=1S/C19H24FNO3/c1-21(2)17-5-3-16(4-6-17)15-24-19-9-7-18(8-10-19)23-14-13-22-12-11-20/h3-10H,11-15H2,1-2H3
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191n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569138
PNG
(CHEMBL4871070)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3cc(Cl)ccc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569140
PNG
(CHEMBL4863792)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3cc(Br)ccc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50606592
PNG
(CHEMBL5219838)
Show SMILES Nc1cc(Br)cc2[nH]ncc12
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280n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)
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280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500798
PNG
(CHEMBL3759510)
Show SMILES CN(C)c1ccc(COc2ccc(OCCOCCOCCF)cc2)cc1
Show InChI InChI=1S/C21H28FNO4/c1-23(2)19-5-3-18(4-6-19)17-27-21-9-7-20(8-10-21)26-16-15-25-14-13-24-12-11-22/h3-10H,11-17H2,1-2H3
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358n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50200540
PNG
(CHEMBL3972619)
Show SMILES Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
Show InChI InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
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390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500794
PNG
(CHEMBL3759176)
Show SMILES COc1ccc(COc2ccc(OCCOCCF)cc2)cc1
Show InChI InChI=1S/C18H21FO4/c1-20-16-4-2-15(3-5-16)14-23-18-8-6-17(7-9-18)22-13-12-21-11-10-19/h2-9H,10-14H2,1H3
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438n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569136
PNG
(CHEMBL4874111)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(F)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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490n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251122
PNG
(3-(4-hydroxybenzoyl)-2-propyl-4H-chromen-4-one | C...)
Show SMILES CCCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C19H16O4/c1-2-5-16-17(18(21)12-8-10-13(20)11-9-12)19(22)14-6-3-4-7-15(14)23-16/h3-4,6-11,20H,2,5H2,1H3
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656n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569137
PNG
(CHEMBL4860936)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(Cl)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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680n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50500795
PNG
(CHEMBL3759854)
Show SMILES COc1ccc(COc2ccc(OCCOCCOCCF)cc2)cc1
Show InChI InChI=1S/C20H25FO5/c1-22-18-4-2-17(3-5-18)16-26-20-8-6-19(7-9-20)25-15-14-24-13-12-23-11-10-21/h2-9H,10-16H2,1H3
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770n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)


Eur J Med Chem 104: 86-96 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.028
BindingDB Entry DOI: 10.7270/Q22R3VP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569139
PNG
(CHEMBL4863780)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(Br)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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1.02E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569144
PNG
(CHEMBL4861981)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccc(F)cc2)c1[N+]([O-])=O |r|
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1.03E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569143
PNG
(CHEMBL4876458)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2cccc(F)c2)c1[N+]([O-])=O |r|
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1.14E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273786
PNG
(CHEMBL456182 | N-(Naphthalen-2-yl)-2-(pyridin-3-yl...)
Show SMILES O=C(Nc1ccc2ccccc2c1)c1cc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C25H17N3O/c29-25(27-20-12-11-17-6-1-2-7-18(17)14-20)22-15-24(19-8-5-13-26-16-19)28-23-10-4-3-9-21(22)23/h1-16H,(H,27,29)
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1.15E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569158
PNG
(CHEMBL4856044)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccco2)c1[N+]([O-])=O |r|
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1.19E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273819
PNG
(CHEMBL456185 | N-(Naphthalen-1-yl)-2-(pyridin-3-yl...)
Show SMILES O=C(Nc1cccc2ccccc12)c1cc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C25H17N3O/c29-25(28-22-13-5-8-17-7-1-2-10-19(17)22)21-15-24(18-9-6-14-26-16-18)27-23-12-4-3-11-20(21)23/h1-16H,(H,28,29)
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PubMed
1.25E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569135
PNG
(CHEMBL4874952)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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MMDB

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PubMed
1.28E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50273820
PNG
(CHEMBL515841 | N-(Naphthalen-1-yl)-2-(pyridin-2-yl...)
Show SMILES O=C(Nc1cccc2ccccc12)c1cc(nc2ccccc12)-c1ccccn1
Show InChI InChI=1S/C25H17N3O/c29-25(28-21-14-7-9-17-8-1-2-10-18(17)21)20-16-24(23-13-5-6-15-26-23)27-22-12-4-3-11-19(20)22/h1-16H,(H,28,29)
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PubMed
1.32E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569159
PNG
(CHEMBL4870214)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2cccs2)c1[N+]([O-])=O |r|
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PubMed
1.36E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569142
PNG
(CHEMBL4877534)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(C)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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1.42E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251121
PNG
(2-ethyl-3-(4-hydroxybenzoyl)-4H-chromen-4-one | CH...)
Show SMILES CCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C18H14O4/c1-2-14-16(17(20)11-7-9-12(19)10-8-11)18(21)13-5-3-4-6-15(13)22-14/h3-10,19H,2H2,1H3
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1.42E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569152
PNG
(CHEMBL4859985)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccc(C)cc2)c1[N+]([O-])=O |r|
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Article
PubMed
1.49E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
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