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Patent code US8546392

Compile Data Set for Download or QSAR
Found 59 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
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103345
PNG
(US8546392, 69)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(OC)cc(c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H21NO3/c1-28-23-11-10-17-12-18(8-9-19(17)14-23)20-13-21(16-24(15-20)29-2)25(27)26-22-6-4-3-5-7-22/h3-16H,1-2H3,(H,26,27)
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n/an/a 7n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103342
PNG
(US8546392, 64)
Show SMILES COc1ccc2cc(ccc2c1)-c1ccc(NC(C)=O)c(OC)c1
Show InChI InChI=1S/C20H19NO3/c1-13(22)21-19-9-7-17(12-20(19)24-3)14-4-5-16-11-18(23-2)8-6-15(16)10-14/h4-12H,1-3H3,(H,21,22)
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103336
PNG
(US8546392, 57)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C26H23NO3/c28-23-3-1-2-19(17-23)20-6-10-24-21(16-20)7-11-25(29)26(24)18-4-8-22(9-5-18)27-12-14-30-15-13-27/h1-11,16-17,28-29H,12-15H2
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50335820
PNG
(6-(3-Hydroxyphenyl)-1-(pyridin-4-yl)-2-naphthol | ...)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1ccncc1
Show InChI InChI=1S/C21H15NO2/c23-18-3-1-2-15(13-18)16-4-6-19-17(12-16)5-7-20(24)21(19)14-8-10-22-11-9-14/h1-13,23-24H
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Universitaet des Saarlandes

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Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103337
PNG
(US8546392, 58)
Show SMILES CC(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C24H19NO3/c1-15(26)25-20-6-2-5-19(13-20)24-22-10-8-17(12-18(22)9-11-23(24)28)16-4-3-7-21(27)14-16/h2-14,27-28H,1H3,(H,25,26)
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103340
PNG
(US8546392, 62)
Show SMILES CNC(=O)CCc1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H23NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h5-8,10-14H,4,9H2,1-3H3,(H,23,24)
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103344
PNG
(US8546392, 68)
Show SMILES CNC(=O)c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C20H19NO3/c1-21-20(22)17-9-16(11-19(12-17)24-3)14-4-5-15-10-18(23-2)7-6-13(15)8-14/h4-12H,1-3H3,(H,21,22)
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103347
PNG
(US8546392, 71)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(OC)cc(\C=C\C(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C27H23NO3/c1-30-25-12-11-20-16-21(9-10-22(20)17-25)23-14-19(15-26(18-23)31-2)8-13-27(29)28-24-6-4-3-5-7-24/h3-18H,1-2H3,(H,28,29)/b13-8+
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Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103339
PNG
(US8546392, 60)
Show SMILES COc1cccc(c1)-c1ccc2c(c(OC)ccc2c1)-c1cccc(c1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C27H22N2O4S2/c1-32-22-7-3-5-18(16-22)19-9-11-24-20(15-19)10-12-25(33-2)26(24)21-6-4-8-23(17-21)35(30,31)29-27-28-13-14-34-27/h3-17H,1-2H3,(H,28,29)
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Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103343
PNG
(US8546392, 66)
Show SMILES CNC(=O)c1cc2cc(ccc2cc1OC)-c1cccc(OC)c1
Show InChI InChI=1S/C20H19NO3/c1-21-20(22)18-11-16-9-14(7-8-15(16)12-19(18)24-3)13-5-4-6-17(10-13)23-2/h4-12H,1-3H3,(H,21,22)
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Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103341
PNG
(US8546392, 63)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(CCC(=O)Nc2ccccc2)cc(OC)c1
Show InChI InChI=1S/C27H25NO3/c1-30-25-12-11-20-16-21(9-10-22(20)17-25)23-14-19(15-26(18-23)31-2)8-13-27(29)28-24-6-4-3-5-7-24/h3-7,9-12,14-18H,8,13H2,1-2H3,(H,28,29)
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US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50335817
PNG
(6-(3-hydroxyphenyl)-1-(6-methoxypyridin-3-yl)napht...)
Show SMILES COc1ccc(cn1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C22H17NO3/c1-26-21-10-7-17(13-23-21)22-19-8-5-15(11-16(19)6-9-20(22)25)14-3-2-4-18(24)12-14/h2-13,24-25H,1H3
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n/an/a 224n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50335817
PNG
(6-(3-hydroxyphenyl)-1-(6-methoxypyridin-3-yl)napht...)
Show SMILES COc1ccc(cn1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C22H17NO3/c1-26-21-10-7-17(13-23-21)22-19-8-5-15(11-16(19)6-9-20(22)25)14-3-2-4-18(24)12-14/h2-13,24-25H,1H3
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n/an/a 259n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103342
PNG
(US8546392, 64)
Show SMILES COc1ccc2cc(ccc2c1)-c1ccc(NC(C)=O)c(OC)c1
Show InChI InChI=1S/C20H19NO3/c1-13(22)21-19-9-7-17(12-20(19)24-3)14-4-5-16-11-18(23-2)8-6-15(16)10-14/h4-12H,1-3H3,(H,21,22)
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n/an/a 403n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103340
PNG
(US8546392, 62)
Show SMILES CNC(=O)CCc1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H23NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h5-8,10-14H,4,9H2,1-3H3,(H,23,24)
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n/an/a 458n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM103335
PNG
(US8546392, 42)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C29H24O3/c1-30-27-10-8-19-12-21(4-6-23(19)15-27)25-14-26(18-29(17-25)32-3)22-5-7-24-16-28(31-2)11-9-20(24)13-22/h4-18H,1-3H3
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n/an/a 500n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM50335817
PNG
(6-(3-hydroxyphenyl)-1-(6-methoxypyridin-3-yl)napht...)
Show SMILES COc1ccc(cn1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C22H17NO3/c1-26-21-10-7-17(13-23-21)22-19-8-5-15(11-16(19)6-9-20(22)25)14-3-2-4-18(24)12-14/h2-13,24-25H,1H3
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Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103337
PNG
(US8546392, 58)
Show SMILES CC(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C24H19NO3/c1-15(26)25-20-6-2-5-19(13-20)24-22-10-8-17(12-18(22)9-11-23(24)28)16-4-3-7-21(27)14-16/h2-14,27-28H,1H3,(H,25,26)
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n/an/a 527n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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n/an/a 540n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM50335820
PNG
(6-(3-Hydroxyphenyl)-1-(pyridin-4-yl)-2-naphthol | ...)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1ccncc1
Show InChI InChI=1S/C21H15NO2/c23-18-3-1-2-15(13-18)16-4-6-19-17(12-16)5-7-20(24)21(19)14-8-10-22-11-9-14/h1-13,23-24H
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n/an/a 583n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103345
PNG
(US8546392, 69)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(OC)cc(c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H21NO3/c1-28-23-11-10-17-12-18(8-9-19(17)14-23)20-13-21(16-24(15-20)29-2)25(27)26-22-6-4-3-5-7-22/h3-16H,1-2H3,(H,26,27)
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n/an/a 601n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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n/an/a 680n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50335817
PNG
(6-(3-hydroxyphenyl)-1-(6-methoxypyridin-3-yl)napht...)
Show SMILES COc1ccc(cn1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C22H17NO3/c1-26-21-10-7-17(13-23-21)22-19-8-5-15(11-16(19)6-9-20(22)25)14-3-2-4-18(24)12-14/h2-13,24-25H,1H3
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n/an/a 840n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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n/an/a 880n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103336
PNG
(US8546392, 57)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C26H23NO3/c28-23-3-1-2-19(17-23)20-6-10-24-21(16-20)7-11-25(29)26(24)18-4-8-22(9-5-18)27-12-14-30-15-13-27/h1-11,16-17,28-29H,12-15H2
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n/an/a 959n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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n/an/a 1.05E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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n/an/a 1.07E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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n/an/a 1.16E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50335817
PNG
(6-(3-hydroxyphenyl)-1-(6-methoxypyridin-3-yl)napht...)
Show SMILES COc1ccc(cn1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C22H17NO3/c1-26-21-10-7-17(13-23-21)22-19-8-5-15(11-16(19)6-9-20(22)25)14-3-2-4-18(24)12-14/h2-13,24-25H,1H3
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n/an/a 1.21E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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n/an/a 1.25E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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n/an/a 1.58E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103344
PNG
(US8546392, 68)
Show SMILES CNC(=O)c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C20H19NO3/c1-21-20(22)17-9-16(11-19(12-17)24-3)14-4-5-15-10-18(23-2)7-6-13(15)8-14/h4-12H,1-3H3,(H,21,22)
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n/an/a 1.76E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50335817
PNG
(6-(3-hydroxyphenyl)-1-(6-methoxypyridin-3-yl)napht...)
Show SMILES COc1ccc(cn1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C22H17NO3/c1-26-21-10-7-17(13-23-21)22-19-8-5-15(11-16(19)6-9-20(22)25)14-3-2-4-18(24)12-14/h2-13,24-25H,1H3
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n/an/a 2.05E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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n/an/a 2.25E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103339
PNG
(US8546392, 60)
Show SMILES COc1cccc(c1)-c1ccc2c(c(OC)ccc2c1)-c1cccc(c1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C27H22N2O4S2/c1-32-22-7-3-5-18(16-22)19-9-11-24-20(15-19)10-12-25(33-2)26(24)21-6-4-8-23(17-21)35(30,31)29-27-28-13-14-34-27/h3-17H,1-2H3,(H,28,29)
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n/an/a 2.94E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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n/an/a 3.99E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103335
PNG
(US8546392, 42)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C29H24O3/c1-30-27-10-8-19-12-21(4-6-23(19)15-27)25-14-26(18-29(17-25)32-3)22-5-7-24-16-28(31-2)11-9-20(24)13-22/h4-18H,1-3H3
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n/an/a 4.19E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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n/an/a 5.34E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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n/an/a 5.64E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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n/an/a 7.54E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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n/an/a 8.83E+3n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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n/an/a 1.34E+4n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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n/an/a 1.36E+4n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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n/an/a 2.29E+4n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM103334
PNG
(US8546392, 19)
Show SMILES CCOC(=O)\C=C\c1c(OC)ccc2cc(ccc12)-c1cccc(OC)c1
Show InChI InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
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Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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n/an/a 3.75E+4n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM103346
PNG
(US8546392, 70)
Show SMILES CNC(=O)\C=C\c1cc(OC)cc(c1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C22H21NO3/c1-23-22(24)9-4-15-10-19(14-21(11-15)26-3)17-5-6-18-13-20(25-2)8-7-16(18)12-17/h4-14H,1-3H3,(H,23,24)/b9-4+
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n/an/a 3.94E+4n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50335815
PNG
(CHEMBL1650658 | N-{3-[2-Hydroxy-6-(3-hydroxyphenyl...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.

US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%