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There are 321 purchasable compounds for target: P-450MP

Wt: 286.2
BDBM7462
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Wt: 302.2
BDBM7460
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Wt: 254.2
BDBM7461
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Wt: 531.4
BDBM8610
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Wt: 314.4
BDBM8903
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Wt: 331.4
BDBM11543
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Wt: 190.2
BDBM12341
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Wt: 174.1
BDBM12345
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Wt: 175.2
BDBM12351
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Wt: 161.2
BDBM12355
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Wt: 159.1
BDBM12356
Purchase
Wt: 145.1
BDBM12357
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Wt: 436.2
BDBM15244
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Wt: 410.4
BDBM16596
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Wt: 381.3
BDBM11639
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Displayed 1 to 15 (of 320 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 7460,7461,7462,8610,8903,11543,11639,12341,12345,12351,12355,12356,12357,15244,16596   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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5.50E+3n/an/an/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity towards cytochrome P450 2C9


J Med Chem 47: 907-14 (2004)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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6.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity towards cytochrome P450 2C9


J Med Chem 47: 907-14 (2004)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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2.70E+4n/an/an/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity towards cytochrome P450 2C9


J Med Chem 47: 907-14 (2004)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...


Drug Metab Dispos 40: 1345-56 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 8.94E+3n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.02E+4n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 by fluorescence inhibition assay


J Med Chem 50: 5382-91 (2007)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 5.23E+3n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 20: 6008-12 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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n/an/a 2.08E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12345
PNG
(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Show SMILES NCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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n/an/a 1.17E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12351
PNG
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)
Show SMILES Cc1ccsc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
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n/an/a 9.31E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12355
PNG
(3-(thiophen-3-yl)pyridine | CHEMBL361153 | US86097...)
Show SMILES c1cc(cs1)-c1cccnc1
Show InChI InChI=1S/C9H7NS/c1-2-8(6-10-4-1)9-3-5-11-7-9/h1-7H
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n/an/a 9.63E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12357
PNG
(3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...)
Show SMILES c1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
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n/an/a 4.18E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


ACS Med Chem Lett 2: 758-763 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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n/an/a 8.90E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate


J Med Chem 57: 9598-611 (2014)

More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 7460,7461,7462,8610,8903,11543,11639,12341,12345,12351,12355,12356,12357,15244,16596
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM7460
JPEG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Serine/threonine-protein kinase PIM

(Homo sapiens (Human))
CHEBI
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-9.78-0.257-9.587.597.510



Oxford University





J Med Chem 48: 7604-14 (2005)

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM7460
JPEG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
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PC sid
PDB
-8.080.840-8.925.83730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM7460
JPEG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
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PC sid
PDB
-7.40-2.66-4.745.34730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)

Transcriptional Regulator TtgR-DNA

(Pseudomonas putida)
BDBM7460
JPEG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
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PC sid
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-7.94-2.82-5.125.73730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)