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Compile Data Set for Download or QSAR

Found 173 hits with Last Name = 'aikawa' and Initial = 'k'   
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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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4.70E+3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 2 hrs by fluoresce...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036202
PNG
(CHEMBL3358689)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Cc1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClO3/c24-21-12-6-16(7-13-21)14-20(23(26)27)15-22(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,20H,1-5,14-15H2,(H,26,27)
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9.00E+3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 to 120 mins by TR...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.20E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.20E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRE...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.30E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 to 120 mins by TR...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.40E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescen...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50036202
PNG
(CHEMBL3358689)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Cc1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClO3/c24-21-12-6-16(7-13-21)14-20(23(26)27)15-22(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,20H,1-5,14-15H2,(H,26,27)
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2.00E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50422828
PNG
(CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184396
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:27.28|
Show InChI InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)
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n/an/a 0.190n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50422828
PNG
(CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184399
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32|
Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)
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n/an/a 0.210n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184398
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27|
Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)
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n/an/a 0.240n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184400
PNG
((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:28.29|
Show InChI InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)
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n/an/a 0.480n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C |r|
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n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50068091
PNG
(CHEMBL3402221)
Show SMILES C[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C16H16N2/c1-12-5-4-10-18(12)16-9-8-13(11-17)14-6-2-3-7-15(14)16/h2-3,6-9,12H,4-5,10H2,1H3/t12-/s2
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n/an/a 0.840n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184402
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:26.27|
Show InChI InChI=1S/C39H49N5O4S/c1-4-7-23-47-24-25-48-35-15-10-30(11-16-35)31-12-19-37-33(26-31)27-32(9-8-22-43(37)20-5-2)39(45)41-34-13-17-36(18-14-34)49(46)28-38-42-40-29-44(38)21-6-3/h10-19,26-27,29H,4-9,20-25,28H2,1-3H3,(H,41,45)
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n/an/a 0.950n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50068096
PNG
(CHEMBL3402227)
Show SMILES N#C[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C16H13N3/c17-10-12-7-8-16(15-6-2-1-5-14(12)15)19-9-3-4-13(19)11-18/h1-2,5-8,13H,3-4,9H2/t13-/s2
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50238127
PNG
(CHEMBL4092535)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(F)c1C |r|
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184403
PNG
(7-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-((1-p...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |c:26|
Show InChI InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50068093
PNG
(CHEMBL3402224)
Show SMILES CC[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C17H18N2/c1-2-14-6-5-11-19(14)17-10-9-13(12-18)15-7-3-4-8-16(15)17/h3-4,7-10,14H,2,5-6,11H2,1H3/t14-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242312
PNG
(CHEMBL4063939)
PDB
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Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242300
PNG
(CHEMBL4074501)
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184398
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27|
Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50068101
PNG
(CHEMBL3402232)
Show SMILES C[C@H]1[C@H](CCN1c1ccc(C#N)c2ccccc12)C(C)(C)O |r|
Show InChI InChI=1/C19H22N2O/c1-13-17(19(2,3)22)10-11-21(13)18-9-8-14(12-20)15-6-4-5-7-16(15)18/h4-9,13,17,22H,10-11H2,1-3H3/t13-,17-/s2
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50068094
PNG
(CHEMBL3402225)
Show SMILES CC(C)[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C18H20N2/c1-13(2)17-8-5-11-20(17)18-10-9-14(12-19)15-6-3-4-7-16(15)18/h3-4,6-7,9-10,13,17H,5,8,11H2,1-2H3/t17-/s2
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184399
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32|
Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184398
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27|
Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242303
PNG
(CHEMBL4100995)
PDB
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184403
PNG
(7-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-((1-p...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |c:26|
Show InChI InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184400
PNG
((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:28.29|
Show InChI InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells


Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50068097
PNG
(CHEMBL3402228)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16-/s2
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184402
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:26.27|
Show InChI InChI=1S/C39H49N5O4S/c1-4-7-23-47-24-25-48-35-15-10-30(11-16-35)31-12-19-37-33(26-31)27-32(9-8-22-43(37)20-5-2)39(45)41-34-13-17-36(18-14-34)49(46)28-38-42-40-29-44(38)21-6-3/h10-19,26-27,29H,4-9,20-25,28H2,1-3H3,(H,41,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184399
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32|
Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50068098
PNG
(CHEMBL3402229)
Show SMILES C[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16+/s2
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n/an/a 2.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184396
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:27.28|
Show InChI InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)
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n/an/a 2.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50415098
PNG
(CHEMBL570898)
Show SMILES N#Cc1ccc(N2CCCC2)c2ccccc12
Show InChI InChI=1S/C15H14N2/c16-11-12-7-8-15(17-9-3-4-10-17)14-6-2-1-5-13(12)14/h1-2,5-8H,3-4,9-10H2
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50415097
PNG
(CHEMBL570897)
Show SMILES [O-][N+](=O)c1ccc(N2CCCC2)c2ccccc12
Show InChI InChI=1S/C14H14N2O2/c17-16(18)14-8-7-13(15-9-3-4-10-15)11-5-1-2-6-12(11)14/h1-2,5-8H,3-4,9-10H2
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50422828
PNG
(CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242301
PNG
(CHEMBL4101232)
PDB
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n/an/a 3.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242309
PNG
(CHEMBL4067691)
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n/an/a 3.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
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n/an/a 3.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50242308
PNG
(CHEMBL4072533)
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n/an/a 3.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50068100
PNG
(CHEMBL3402231)
Show SMILES C[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1/C17H18N2O/c1-12-14(11-20)8-9-19(12)17-7-6-13(10-18)15-4-2-3-5-16(15)17/h2-7,12,14,20H,8-9,11H2,1H3/t12-,14+/s2
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184401
PNG
((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-4-7-24-48-25-26-49-38-16-11-32(12-17-38)33-13-20-40-35(27-33)28-34(10-8-9-23-44(40)21-5-2)41(46)43-36-14-18-39(19-15-36)50(47)30-37-29-42-31-45(37)22-6-3/h11-20,27-29,31H,4-10,21-26,30H2,1-3H3,(H,43,46)
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n/an/a 4.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50184403
PNG
(7-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-((1-p...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |c:26|
Show InChI InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)
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n/an/a 5.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells


J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242313
PNG
(CHEMBL4093265)
PDB
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n/an/a 5.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL




Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
More data for this
Ligand-Target Pair
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