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PubMed code 28594553

Compile data set for download or QSAR
Found 10 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
Androgen receptor


(Homo sapiens (Human))		BDBM50459874
PNG
(CHEMBL4226259)
Show SMILES Cc1c(C#N)c(c(C)n1Cc1ccc(cc1)C(O)=O)-c1ccc(cc1)C#N
Show InChI InChI=1S/C22H17N3O2/c1-14-20(12-24)21(18-7-3-16(11-23)4-8-18)15(2)25(14)13-17-5-9-19(10-6-17)22(26)27/h3-10H,13H2,1-2H3,(H,26,27)
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n/an/a 1.40n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459869
PNG
(CHEMBL4227715)
Show SMILES Cc1nn(c(C)c1Cc1ccc(cc1)C(O)=O)-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O2/c1-12-18(9-14-3-5-15(6-4-14)20(28)29)13(2)27(26-12)17-8-7-16(11-25)19(10-17)21(22,23)24/h3-8,10H,9H2,1-2H3,(H,28,29)
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n/an/a 1.40n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459873
PNG
(CHEMBL4225186)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cn2c(C)c(C#N)c(c2C)-c2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C46H57N7O7/c1-31(2)26-41(52-46(57)43(54)40(49)27-34-8-6-5-7-9-34)45(56)51-19-21-59-23-25-60-24-22-58-20-18-50-44(55)38-16-12-36(13-17-38)30-53-32(3)39(29-48)42(33(53)4)37-14-10-35(28-47)11-15-37/h5-17,31,40-41,43,54H,18-27,30,49H2,1-4H3,(H,50,55)(H,51,56)(H,52,57)/t40-,41+,43+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459875
PNG
(CHEMBL4226844)
Show SMILES Cc1nn(c(C)c1CCc1ccc(cc1)C(O)=O)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-19(10-5-15-3-6-16(7-4-15)21(26)27)14(2)25(24-13)18-9-8-17(12-23)20(22)11-18/h3-4,6-9,11H,5,10H2,1-2H3,(H,26,27)
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n/an/a 53n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459868
PNG
(CHEMBL4225339)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(cc1)C(O)=O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O6S/c1-18(28,10-31(29,30)14-6-3-11(4-7-14)16(25)26)17(27)24-13-5-2-12(9-23)15(8-13)19(20,21)22/h2-8,28H,10H2,1H3,(H,24,27)(H,25,26)
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n/an/a 54n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459866
PNG
(CHEMBL4226899)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cc2c(C)nn(c2C)-c2ccc(C#N)c(c2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C45H56F3N7O7/c1-29(2)24-40(53-44(59)41(56)39(50)26-32-8-6-5-7-9-32)43(58)52-17-19-61-21-23-62-22-20-60-18-16-51-42(57)34-12-10-33(11-13-34)25-37-30(3)54-55(31(37)4)36-15-14-35(28-49)38(27-36)45(46,47)48/h5-15,27,29,39-41,56H,16-26,50H2,1-4H3,(H,51,57)(H,52,58)(H,53,59)/t39-,40+,41+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459871
PNG
(CHEMBL4226314)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(CCc2c(C)nn(c2C)-c2ccc(C#N)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C45H58ClN7O7/c1-30(2)26-41(51-45(57)42(54)40(48)27-34-8-6-5-7-9-34)44(56)50-19-21-59-23-25-60-24-22-58-20-18-49-43(55)35-13-10-33(11-14-35)12-17-38-31(3)52-53(32(38)4)37-16-15-36(29-47)39(46)28-37/h5-11,13-16,28,30,40-42,54H,12,17-27,48H2,1-4H3,(H,49,55)(H,50,56)(H,51,57)/t40-,41+,42+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459870
PNG
(CHEMBL4227287)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)CC(C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H55F3N6O11S/c1-28(2)23-36(52-40(56)37(53)35(48)24-29-7-5-4-6-8-29)39(55)50-16-18-62-20-22-63-21-19-61-17-15-49-38(54)30-10-13-33(14-11-30)64(59,60)27-42(3,58)41(57)51-32-12-9-31(26-47)34(25-32)43(44,45)46/h4-14,25,28,35-37,53,58H,15-24,27,48H2,1-3H3,(H,49,54)(H,50,55)(H,51,57)(H,52,56)/t35-,36+,37+,42?/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459867
PNG
(CHEMBL4226575)
Show SMILES COC(=O)c1ccc(Cc2c(C)n[nH]c2C)cc1
Show InChI InChI=1S/C14H16N2O2/c1-9-13(10(2)16-15-9)8-11-4-6-12(7-5-11)14(17)18-3/h4-7H,8H2,1-3H3,(H,15,16)
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n/an/a 1.50E+3n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459872
PNG
(CHEMBL4227353)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cc2c(C)nn(c2C)-c2ccc(cc2Cl)C#N)cc1 |r|
Show InChI InChI=1S/C44H56ClN7O7/c1-29(2)24-39(50-44(56)41(53)38(47)27-32-8-6-5-7-9-32)43(55)49-17-19-58-21-23-59-22-20-57-18-16-48-42(54)35-13-10-33(11-14-35)25-36-30(3)51-52(31(36)4)40-15-12-34(28-46)26-37(40)45/h5-15,26,29,38-39,41,53H,16-25,27,47H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)/t38-,39+,41+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%