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Patent code US9963439

Compile Data Set for Download or QSAR
Found 46 hits of Enzyme Inhibition Constant Data   
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 26B1


(Homo sapiens (Human))		BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 0.460n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))		BDBM393281
PNG
(US9963439, R116010)
Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM393281
PNG
(US9963439, R116010)
Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)
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n/an/a 4.30n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 5.10n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))		BDBM50157605
PNG
(Liarozole | Liazal | R-75251 | US9963439, Liarozol...)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 18n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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n/an/a<20n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393281
PNG
(US9963439, R116010)
Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)
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n/an/a 120n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393290
PNG
(DDBEP | US9963439, Tazarotenic acid)
Show SMILES CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)
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n/an/a 140n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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n/an/a 140n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 220n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 470n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50157605
PNG
(Liarozole | Liazal | R-75251 | US9963439, Liarozol...)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 480n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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n/an/a 660n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 680n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50157724
PNG
(CHEMBL3787564 | US9963439, Compound B)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 1.01E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50265920
PNG
(4-((5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24O2/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25/h7-12,15H,13-14H2,1-4H3,(H,24,25)
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n/an/a 1.22E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393295
PNG
(US9963439, Compound F)
Show SMILES COC(=O)c1ccc(OC\C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
Show InChI InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21+
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n/an/a 1.25E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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n/an/a 1.56E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393294
PNG
(US9963439, Compound E)
Show SMILES COC(=O)c1ccc(OC\C(=N\O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
Show InChI InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21-
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n/an/a 1.58E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50157605
PNG
(Liarozole | Liazal | R-75251 | US9963439, Liarozol...)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 1.63E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50157731
PNG
(CHEMBL3785511 | US9963439, Compound C)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H28O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13,20,24H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 1.69E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM393281
PNG
(US9963439, R116010)
Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)
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n/an/a 1.76E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50157605
PNG
(Liarozole | Liazal | R-75251 | US9963439, Liarozol...)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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n/an/a 2.57E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393287
PNG
(US9963439, Compound D)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(\COc1ccc(cc1)C(O)=O)=N/O
Show InChI InChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20-
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393293
PNG
(US9963439, Compound A)
Show SMILES COC(=O)c1ccc(OCC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
Show InChI InChI=1S/C24H28O4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25)15-28-18-9-6-16(7-10-18)22(26)27-5/h6-11,14H,12-13,15H2,1-5H3
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n/an/a 2.95E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50265951
PNG
(CHEMBL1657 | TAZAROTENE | US9963439, Tazarotene | ...)
Show SMILES CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1
Show InChI InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
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n/an/a 3.15E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50157731
PNG
(CHEMBL3785511 | US9963439, Compound C)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H28O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13,20,24H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 3.25E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50032219
PNG
((E)-4-(2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrona...)
Show SMILES C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM393287
PNG
(US9963439, Compound D)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(\COc1ccc(cc1)C(O)=O)=N/O
Show InChI InChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20-
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50157724
PNG
(CHEMBL3787564 | US9963439, Compound B)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50032219
PNG
((E)-4-(2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrona...)
Show SMILES C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM393281
PNG
(US9963439, R116010)
Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)
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n/an/a 5.76E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 6.50E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM393290
PNG
(DDBEP | US9963439, Tazarotenic acid)
Show SMILES CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM393295
PNG
(US9963439, Compound F)
Show SMILES COC(=O)c1ccc(OC\C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
Show InChI InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21+
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n/an/a 9.90E+3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50157605
PNG
(Liarozole | Liazal | R-75251 | US9963439, Liarozol...)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50265920
PNG
(4-((5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24O2/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25/h7-12,15H,13-14H2,1-4H3,(H,24,25)
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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US Patent
n/an/a 1.07E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 1.31E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM393289
PNG
(US9963439, BMS961)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)C(=O)Nc1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)
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n/an/a 1.48E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM36810
PNG
(BMS753 | US9963439, BMS753)
Show SMILES CC1(C)C(=O)C(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)
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n/an/a 2.90E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM393289
PNG
(US9963439, BMS961)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)C(=O)Nc1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM36810
PNG
(BMS753 | US9963439, BMS753)
Show SMILES CC1(C)C(=O)C(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)
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n/an/a 4.02E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM393294
PNG
(US9963439, Compound E)
Show SMILES COC(=O)c1ccc(OC\C(=N\O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
Show InChI InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21-
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n/an/a 4.25E+4n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...

J Med Chem 52: 1864-72 (2009)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%