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Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'jones' and Initial = 'jp'   
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
Aldehyde oxidase


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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0.870n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human liver cytosolic aldehyde oxidase using phthalazine as substrate assessed as enzyme-substrate complex by Lineweaver-...


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens (Human))
BDBM50368954
PNG
(CHEMBL610377)
Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21?/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Rochester Medical Center

Curated by ChEMBL


Assay Description
Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH)


J Med Chem 37: 392-9 (1994)


BindingDB Entry DOI: 10.7270/Q2RN38H5
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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2.30n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens (Human))
BDBM50368954
PNG
(CHEMBL610377)
Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21?/m1/s1
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4n/an/an/an/an/an/an/an/a



University of Rochester Medical Center

Curated by ChEMBL


Assay Description
Inhibition constant against mammalian liver alcohol dehydrogenase (ADH)


J Med Chem 37: 392-9 (1994)


BindingDB Entry DOI: 10.7270/Q2RN38H5
More data for this
Ligand-Target Pair
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
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
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
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 human CYP2C9


J Med Chem 47: 6768-76 (2004)


Article DOI: 10.1021/jm049605m
BindingDB Entry DOI: 10.7270/Q29P3153
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50423541
PNG
(DANAZOL | Danocrine | WIN-17757)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C |r,t:8|
Show InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Mixed inhibition of recombinant CYP2J2 (unknown origin)-mediated astemizole O-demethylation in presence of NADPH


Drug Metab Dispos 40: 943-51 (2012)


Article DOI: 10.1124/dmd.111.043505
BindingDB Entry DOI: 10.7270/Q2PN97D2
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
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50158458
PNG
((2-ethylbenzofuran-3-yl)(4-hydroxy-3,5-dimethylphe...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C19H18O3/c1-4-15-17(14-7-5-6-8-16(14)22-15)19(21)13-9-11(2)18(20)12(3)10-13/h5-10,20H,4H2,1-3H3
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33n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 47: 6768-76 (2004)


Article DOI: 10.1021/jm049605m
BindingDB Entry DOI: 10.7270/Q29P3153
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50158458
PNG
((2-ethylbenzofuran-3-yl)(4-hydroxy-3,5-dimethylphe...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C19H18O3/c1-4-15-17(14-7-5-6-8-16(14)22-15)19(21)13-9-11(2)18(20)12(3)10-13/h5-10,20H,4H2,1-3H3
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40n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 47: 6768-76 (2004)


Article DOI: 10.1021/jm049605m
BindingDB Entry DOI: 10.7270/Q29P3153
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50408933
PNG
(CHEMBL2115265)
Show SMILES CC[C@@H](c1ccccc1)c1c(OC)oc2ccccc2c1=O |r|
Show InChI InChI=1S/C19H18O3/c1-3-14(13-9-5-4-6-10-13)17-18(20)15-11-7-8-12-16(15)22-19(17)21-2/h4-12,14H,3H2,1-2H3/t14-/m0/s1
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100n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50408930
PNG
(CHEMBL2115266)
Show SMILES C[C@@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
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100n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
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))
BDBM50090669
PNG
(4-Methyl-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C16H15N3O2S/c1-13-7-9-15(10-8-13)22(20,21)18-16-11-12-17-19(16)14-5-3-2-4-6-14/h2-12,18H,1H3
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100n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
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))
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))
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
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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200n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50158464
PNG
((2-ethylbenzofuran-3-yl)(4-methoxy-3,5-dimethylphe...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(C)c(OC)c(C)c1
Show InChI InChI=1S/C20H20O3/c1-5-16-18(15-8-6-7-9-17(15)23-16)19(21)14-10-12(2)20(22-4)13(3)11-14/h6-11H,5H2,1-4H3
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250n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 47: 6768-76 (2004)


Article DOI: 10.1021/jm049605m
BindingDB Entry DOI: 10.7270/Q29P3153
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50158470
PNG
(2,6-dibromo-4-((2-ethylbenzofuran-3-yl)(hydroxy)me...)
Show SMILES CCc1oc2ccccc2c1C(O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C17H14Br2O3/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/h3-8,16,20-21H,2H2,1H3
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300n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 47: 6768-76 (2004)


Article DOI: 10.1021/jm049605m
BindingDB Entry DOI: 10.7270/Q29P3153
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50158463
PNG
((3,5-dibromo-4-methoxyphenyl)(2-ethylbenzofuran-3-...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC)c(Br)c1
Show InChI InChI=1S/C18H14Br2O3/c1-3-14-16(11-6-4-5-7-15(11)23-14)17(21)10-8-12(19)18(22-2)13(20)9-10/h4-9H,3H2,1-2H3
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370n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 47: 6768-76 (2004)


Article DOI: 10.1021/jm049605m
BindingDB Entry DOI: 10.7270/Q29P3153
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50408931
PNG
(CHEMBL2114286)
Show SMILES C[C@H](O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m0/s1
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400n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens (Human))
BDBM50192456
PNG
([(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES NC(=O)C1=CN(C=CC1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |c:6,t:3|
Show InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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400n/an/an/an/an/an/an/an/a



University of Rochester Medical Center

Curated by ChEMBL


Assay Description
Inhibition constant against mammalian liver alcohol dehydrogenase (ADH)


J Med Chem 37: 392-9 (1994)


BindingDB Entry DOI: 10.7270/Q2RN38H5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50090673
PNG
(4-Azido-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES [N-]=[N+]=Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H12N6O2S/c16-20-18-12-6-8-14(9-7-12)24(22,23)19-15-10-11-17-21(15)13-4-2-1-3-5-13/h1-11,19H
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400n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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430n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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470n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50408935
PNG
(CHEMBL2079628)
Show SMILES CC[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O |r|
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m1/s1
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500n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50393265
PNG
(CHEMBL2152016)
Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H17N3O/c1-15-6-8-17(9-7-15)24-22(26)19-14-21(16-10-12-23-13-11-16)25-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,24,26)
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540n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...


J Med Chem 55: 280-90 (2012)


Article DOI: 10.1021/jm201207h
BindingDB Entry DOI: 10.7270/Q2251K9D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50393263
PNG
(CHEMBL2152014)
Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H17N3O2/c1-27-17-8-6-16(7-9-17)24-22(26)19-14-21(15-10-12-23-13-11-15)25-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,24,26)
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540n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...


J Med Chem 55: 280-90 (2012)


Article DOI: 10.1021/jm201207h
BindingDB Entry DOI: 10.7270/Q2251K9D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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600n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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620n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
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
Cytochrome P450 3A


(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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700n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...


J Med Chem 55: 280-90 (2012)


Article DOI: 10.1021/jm201207h
BindingDB Entry DOI: 10.7270/Q2251K9D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50393264
PNG
(CHEMBL2152015)
Show SMILES CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C23H20N4O/c1-27(2)18-9-7-17(8-10-18)25-23(28)20-15-22(16-11-13-24-14-12-16)26-21-6-4-3-5-19(20)21/h3-15H,1-2H3,(H,25,28)
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800n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...


J Med Chem 55: 280-90 (2012)


Article DOI: 10.1021/jm201207h
BindingDB Entry DOI: 10.7270/Q2251K9D
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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870n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50408939
PNG
(CHEMBL2114277)
Show SMILES CO[C@@]1(C)C[C@H](c2ccccc2)c2c(O1)c1ccccc1oc2=O
Show InChI InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3/t15-,20-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50090663
PNG
(7-Ethynyl-4-hydroxy-3-(2-oxo-1-phenyl-propyl)-chro...)
Show SMILES CC(=O)C(c1ccccc1)c1c(O)c2ccc(cc2oc1=O)C#C
Show InChI InChI=1S/C20H14O4/c1-3-13-9-10-15-16(11-13)24-20(23)18(19(15)22)17(12(2)21)14-7-5-4-6-8-14/h1,4-11,17,22H,2H3
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1.10E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 2C9


J Med Chem 43: 2789-96 (2000)


BindingDB Entry DOI: 10.7270/Q2K64H9Q
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
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50241107
PNG
(1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazo...)
Show SMILES Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
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1.20E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis


Drug Metab Dispos 41: 24-9 (2012)


Article DOI: 10.1124/dmd.112.048546
BindingDB Entry DOI: 10.7270/Q2RF5WRF
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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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
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