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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'jung' and Initial = 'yw'   
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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50091401
PNG
(4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-5-oxo-2-thioxo...)
Show SMILES CC1(C)N(CCCCO)C(=S)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O2S/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
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0.710n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H] |c:20|
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H] |c:20|
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153639
PNG
(4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-2,5-dioxo-imid...)
Show SMILES CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O3/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
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2n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50091400
PNG
(4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoi...)
Show SMILES CC1(C)N(CCCCO)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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2.23n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153643
PNG
(2-Iodo-4-(3,4,4-trimethyl-5-oxo-2-thioxo-imidazoli...)
Show SMILES CN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C13H12IN3OS/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3
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2.5n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153641
PNG
(2-Iodo-4-(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1...)
Show SMILES CN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C13H12IN3O2/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3
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11n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098980
PNG
(4-[3-((E)-3-Iodo-allyl)-4,4-dimethyl-2,5-dioxo-imi...)
Show SMILES CC1(C)N(C\C=C\I)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H13F3IN3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-20)11-5-4-10(9-21)12(8-11)16(17,18)19/h3-6,8H,7H2,1-2H3/b6-3+
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13n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153644
PNG
(4-(3-Cyanomethyl-4,4-dimethyl-2,5-dioxo-imidazolid...)
Show SMILES CC1(C)N(CC#N)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C14H11IN4O2/c1-14(2)12(20)19(13(21)18(14)6-5-16)10-4-3-9(8-17)11(15)7-10/h3-4,7H,6H2,1-2H3
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20n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM25428
PNG
(4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidaz...)
Show SMILES CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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26n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM25428
PNG
(4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidaz...)
Show SMILES CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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26n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153640
PNG
(2-Iodo-4-[3-(2-methoxy-ethyl)-4,4-dimethyl-5-oxo-2...)
Show SMILES COCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C15H16IN3O2S/c1-15(2)13(20)19(14(22)18(15)6-7-21-3)11-5-4-10(9-17)12(16)8-11/h4-5,8H,6-7H2,1-3H3
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37n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098987
PNG
(2-Trifluoromethyl-4-(3,4,4-trimethyl-2,5-dioxo-imi...)
Show SMILES CN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O2/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
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37n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153637
PNG
(4-(3-Allyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-y...)
Show SMILES CC1(C)N(CC=C)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C15H14IN3O2/c1-4-7-18-14(21)19(13(20)15(18,2)3)11-6-5-10(9-17)12(16)8-11/h4-6,8H,1,7H2,2-3H3
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59n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098988
PNG
(4-{3-[3-(4-Iodo-phenyl)-propyl]-4,4-dimethyl-2,5-d...)
Show SMILES CC1(C)N(CCCc2ccc(I)cc2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H19F3IN3O2/c1-21(2)19(30)29(17-10-7-15(13-27)18(12-17)22(23,24)25)20(31)28(21)11-3-4-14-5-8-16(26)9-6-14/h5-10,12H,3-4,11H2,1-2H3
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65n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153635
PNG
(4-(3-Butyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-y...)
Show SMILES CCCCN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O2/c1-4-5-8-19-15(22)20(14(21)16(19,2)3)12-7-6-11(10-18)13(17)9-12/h6-7,9H,4-5,8H2,1-3H3
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77n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153634
PNG
(4-(3-Butyl-4,4-dimethyl-5-oxo-2-thioxo-imidazolidi...)
Show SMILES CCCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3OS/c1-4-5-8-19-15(22)20(14(21)16(19,2)3)12-7-6-11(10-18)13(17)9-12/h6-7,9H,4-5,8H2,1-3H3
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117n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098982
PNG
(4-[3-(2-Methoxy-ethyl)-4,4-dimethyl-2,5-dioxo-imid...)
Show SMILES COCCN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O3/c1-15(2)13(23)22(14(24)21(15)6-7-25-3)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,6-7H2,1-3H3
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120n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098981
PNG
(4-[3-(3-Iodo-benzyl)-4,4-dimethyl-2,5-dioxo-imidaz...)
Show SMILES CC1(C)N(Cc2cccc(I)c2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F3IN3O2/c1-19(2)17(28)27(15-7-6-13(10-25)16(9-15)20(21,22)23)18(29)26(19)11-12-4-3-5-14(24)8-12/h3-9H,11H2,1-2H3
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123n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098983
PNG
(4-[3-(2-Fluoro-ethyl)-4,4-dimethyl-2,5-dioxo-imida...)
Show SMILES CC1(C)N(CCF)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H13F4N3O2/c1-14(2)12(23)22(13(24)21(14)6-5-16)10-4-3-9(8-20)11(7-10)15(17,18)19/h3-4,7H,5-6H2,1-2H3
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141n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098985
PNG
(4-[3-(4-Iodo-benzyl)-4,4-dimethyl-2,5-dioxo-imidaz...)
Show SMILES CC1(C)N(Cc2ccc(I)cc2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F3IN3O2/c1-19(2)17(28)27(15-8-5-13(10-25)16(9-15)20(21,22)23)18(29)26(19)11-12-3-6-14(24)7-4-12/h3-9H,11H2,1-2H3
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150n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098979
PNG
(4-[3-(4-Fluoro-butyl)-4,4-dimethyl-2,5-dioxo-imida...)
Show SMILES CC1(C)N(CCCCF)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-16(2)14(25)24(15(26)23(16)8-4-3-7-18)12-6-5-11(10-22)13(9-12)17(19,20)21/h5-6,9H,3-4,7-8H2,1-2H3
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213n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153638
PNG
(4-(3-Benzyl-4,4-dimethyl-5-oxo-2-thioxo-imidazolid...)
Show SMILES CC1(C)N(Cc2ccccc2)C(=S)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C19H16IN3OS/c1-19(2)17(24)23(15-9-8-14(11-21)16(20)10-15)18(25)22(19)12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3
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219n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098978
PNG
(4-[3-(3-Fluoro-propyl)-4,4-dimethyl-2,5-dioxo-imid...)
Show SMILES CC1(C)N(CCCF)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-17)11-5-4-10(9-21)12(8-11)16(18,19)20/h4-5,8H,3,6-7H2,1-2H3
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321n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098986
PNG
(4-{3-[3-(3-Iodo-phenyl)-propyl]-4,4-dimethyl-2,5-d...)
Show SMILES CC1(C)N(CCCc2cccc(I)c2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H19F3IN3O2/c1-21(2)19(30)29(17-9-8-15(13-27)18(12-17)22(23,24)25)20(31)28(21)10-4-6-14-5-3-7-16(26)11-14/h3,5,7-9,11-12H,4,6,10H2,1-2H3
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360n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153642
PNG
(4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-iod...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C12H10IN3O2/c1-12(2)10(17)16(11(18)15-12)8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,15,18)
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400n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098984
PNG
(4-{3-[2-(4-Iodo-phenyl)-ethyl]-4,4-dimethyl-2,5-di...)
Show SMILES CC1(C)N(CCc2ccc(I)cc2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H17F3IN3O2/c1-20(2)18(29)28(16-8-5-14(12-26)17(11-16)21(22,23)24)19(30)27(20)10-9-13-3-6-15(25)7-4-13/h3-8,11H,9-10H2,1-2H3
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415n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153636
PNG
(4-[4,4-Dimethyl-2,5-dioxo-3-(3-phenyl-propyl)-imid...)
Show SMILES CC1(C)N(CCCc2ccccc2)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C21H20IN3O2/c1-21(2)19(26)25(17-11-10-16(14-23)18(22)13-17)20(27)24(21)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
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639n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098977
PNG
(4-{3-[2-(3-Iodo-phenyl)-ethyl]-4,4-dimethyl-2,5-di...)
Show SMILES CC1(C)N(CCc2cccc(I)c2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H17F3IN3O2/c1-20(2)18(29)28(16-7-6-14(12-26)17(11-16)21(22,23)24)19(30)27(20)9-8-13-4-3-5-15(25)10-13/h3-7,10-11H,8-9H2,1-2H3
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809n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50187704
PNG
(CHEMBL3828024)
Show SMILES CN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCc4ccc(cc4)-c4ccc(O)c(c4)-c4cc5cc(ccc5[nH]4)C(=N)\N=C(\C)O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |c:12,110|
Show InChI InChI=1/C87H107N11O19S2/c1-54(99)92-81(88)60-32-36-67-61(48-60)50-71(93-67)64-49-59(33-40-74(64)100)58-30-26-57(27-31-58)53-91-82(106)68(94-79(103)25-11-8-7-10-23-77(101)90-45-16-14-22-69(83(107)108)95-85(111)96-70(84(109)110)37-43-80(104)105)21-13-15-44-89-78(102)24-12-9-17-46-98-73-39-35-63(119(115,116)117)52-66(73)87(4,5)76(98)42-29-56-20-18-19-55(47-56)28-41-75-86(2,3)65-51-62(118(112,113)114)34-38-72(65)97(75)6/h26-36,38-42,47-52,68-70H,7-25,37,43-46,53H2,1-6H3,(H14-,88,89,90,91,92,93,94,95,96,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117)/p-1
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n/an/a 25n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PSMA (unknown origin) assessed as reduction in glutamate formation using NAAG as substrate preincubated for 30 mins followed by substra...


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50187705
PNG
(CHEMBL3828668)
Show SMILES CN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCc4ccc(cc4)-c4ccc(O)c(c4)-c4cc5cc(ccc5[nH]4)C(N)=N)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |c:12,107|
Show InChI InChI=1/C85H105N11O18S2/c1-84(2)63-50-60(115(109,110)111)33-37-70(63)95(5)73(84)40-27-53-18-17-19-54(46-53)28-41-74-85(3,4)64-51-61(116(112,113)114)34-38-71(64)96(74)45-16-8-11-23-76(99)88-43-14-12-20-66(80(103)90-52-55-25-29-56(30-26-55)57-32-39-72(97)62(48-57)69-49-59-47-58(79(86)87)31-35-65(59)91-69)92-77(100)24-10-7-6-9-22-75(98)89-44-15-13-21-67(81(104)105)93-83(108)94-68(82(106)107)36-42-78(101)102/h25-35,37-41,46-51,66-68H,6-24,36,42-45,52H2,1-5H3,(H15-,86,87,88,89,90,91,92,93,94,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114)/p-1
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n/an/a 28n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PSMA (unknown origin) assessed as reduction in glutamate formation using NAAG as substrate preincubated for 30 mins followed by substra...


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50106240
PNG
(6-Chloro-2-(2-hydroxy-biphenyl-3-yl)-1H-indole-5-c...)
Show SMILES NC(=N)c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187705
PNG
(CHEMBL3828668)
Show SMILES CN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCc4ccc(cc4)-c4ccc(O)c(c4)-c4cc5cc(ccc5[nH]4)C(N)=N)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |c:12,107|
Show InChI InChI=1/C85H105N11O18S2/c1-84(2)63-50-60(115(109,110)111)33-37-70(63)95(5)73(84)40-27-53-18-17-19-54(46-53)28-41-74-85(3,4)64-51-61(116(112,113)114)34-38-71(64)96(74)45-16-8-11-23-76(99)88-43-14-12-20-66(80(103)90-52-55-25-29-56(30-26-55)57-32-39-72(97)62(48-57)69-49-59-47-58(79(86)87)31-35-65(59)91-69)92-77(100)24-10-7-6-9-22-75(98)89-44-15-13-21-67(81(104)105)93-83(108)94-68(82(106)107)36-42-78(101)102/h25-35,37-41,46-51,66-68H,6-24,36,42-45,52H2,1-5H3,(H15-,86,87,88,89,90,91,92,93,94,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114)/p-1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187711
PNG
(CHEMBL3827463)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(ccc1O)-c1ccc(F)cc1
Show InChI InChI=1S/C21H16FN3O/c22-16-5-1-12(2-6-16)13-4-8-20(26)17(10-13)19-11-15-9-14(21(23)24)3-7-18(15)25-19/h1-11,25-26H,(H3,23,24)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187707
PNG
(CHEMBL3827292)
Show SMILES COc1ccc(cc1)-c1ccc(O)c(c1)-c1cc2cc(ccc2[nH]1)C(N)=N
Show InChI InChI=1S/C22H19N3O2/c1-27-17-6-2-13(3-7-17)14-5-9-21(26)18(11-14)20-12-16-10-15(22(23)24)4-8-19(16)25-20/h2-12,25-26H,1H3,(H3,23,24)
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n/an/a 7.30E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187708
PNG
(CHEMBL3827374)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C21H17N3O/c22-21(23)15-6-8-18-16(10-15)12-19(24-18)17-11-14(7-9-20(17)25)13-4-2-1-3-5-13/h1-12,24-25H,(H3,22,23)
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n/an/a 8.90E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187709
PNG
(CHEMBL3827645)
Show SMILES NCc1ccc(cc1)-c1ccc(O)c(c1)-c1cc2cc(ccc2[nH]1)C(N)=N
Show InChI InChI=1S/C22H20N4O/c23-12-13-1-3-14(4-2-13)15-6-8-21(27)18(10-15)20-11-17-9-16(22(24)25)5-7-19(17)26-20/h1-11,26-27H,12,23H2,(H3,24,25)
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n/an/a 9.30E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187710
PNG
(CHEMBL3827788)
Show SMILES CC(C)(C)OC(=O)NCc1ccc(cc1)-c1ccc(O)c(c1)-c1cc2cc(ccc2[nH]1)C(N)=N
Show InChI InChI=1S/C27H28N4O3/c1-27(2,3)34-26(33)30-15-16-4-6-17(7-5-16)18-9-11-24(32)21(13-18)23-14-20-12-19(25(28)29)8-10-22(20)31-23/h4-14,31-32H,15H2,1-3H3,(H3,28,29)(H,30,33)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187706
PNG
(CHEMBL3828589)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(ccc1O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H16F3N3O/c23-22(24,25)16-5-1-12(2-6-16)13-4-8-20(29)17(10-13)19-11-15-9-14(21(26)27)3-7-18(15)28-19/h1-11,28-29H,(H3,26,27)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187713
PNG
(CHEMBL3828730)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(ccc1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H16ClN3O/c22-16-5-1-12(2-6-16)13-4-8-20(26)17(10-13)19-11-15-9-14(21(23)24)3-7-18(15)25-19/h1-11,25-26H,(H3,23,24)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50102768
PNG
(2-(2-Hydroxy-phenyl)-1H-indole-5-carboxamidine | C...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1ccccc1O
Show InChI InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187712
PNG
(CHEMBL3828185)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(ccc1O)-c1cccs1
Show InChI InChI=1S/C19H15N3OS/c20-19(21)12-3-5-15-13(8-12)10-16(22-15)14-9-11(4-6-17(14)23)18-2-1-7-24-18/h1-10,22-23H,(H3,20,21)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair