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Compile Data Set for Download or QSAR

Found 32 hits with Last Name = 'koch' and Initial = 'th'   
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))
BDBM50135908
PNG
(4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-tri...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
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n/an/a 6n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135908
PNG
(4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-tri...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
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n/an/a 6n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135912
PNG
(5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitr...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
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n/an/a 9n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135912
PNG
(5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitr...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
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n/an/a 9n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50410198
PNG
(CHEMBL2113036)
Show SMILES CC1(C)N(OCC#CCCc2ccc(O)c(c2)C(N)=O)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H21F3N4O5/c1-24(2)22(35)31(17-9-8-16(14-29)19(13-17)25(26,27)28)23(36)32(24)37-11-5-3-4-6-15-7-10-20(33)18(12-15)21(30)34/h7-10,12-13,33H,4,6,11H2,1-2H3,(H2,30,34)
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n/an/a 49n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135914
PNG
(5-{4-[3-(4-Cyano-3-trifluoromethyl-phenyl)-5,5-dim...)
Show SMILES CC1(C)N(CC#CCOCc2ccc(O)c(c2)C(N)=O)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H21F3N4O5/c1-24(2)22(35)32(17-7-6-16(13-29)19(12-17)25(26,27)28)23(36)31(24)9-3-4-10-37-14-15-5-8-20(33)18(11-15)21(30)34/h5-8,11-12,33H,9-10,14H2,1-2H3,(H2,30,34)
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n/an/a 49n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50155877
PNG
(CHEMBL386437 | Doxorubicin-Formaldehyde Conjugate)
Show SMILES CCCC(=O)Oc1ccc(COCC#CCN2C(=O)N(C(=O)C2(C)C)c2ccc(C#N)c(c2)C(F)(F)F)cc1C(=O)NCN[C@H]1CC(OC2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)CO)O[C@@H](C)[C@H]1O
Show InChI InChI=1S/C57H56F3N5O17/c1-6-10-41(68)81-37-16-13-29(26-79-18-8-7-17-64-54(76)65(53(75)55(64,3)4)31-15-14-30(24-61)35(20-31)57(58,59)60)19-33(37)52(74)63-27-62-36-21-42(80-28(2)47(36)69)82-39-23-56(77,40(67)25-66)22-34-44(39)51(73)46-45(49(34)71)48(70)32-11-9-12-38(78-5)43(32)50(46)72/h9,11-16,19-20,28,36,39,42,47,62,66,69,71,73,77H,6,10,17-18,21-23,25-27H2,1-5H3,(H,63,74)/t28-,36-,39?,42?,47+,56-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135910
PNG
(5-(2-{2-[3-(4-Cyano-3-trifluoromethyl-phenyl)-5,5-...)
Show SMILES CC1(C)N(CCOCCOCc2ccc(O)c(c2)C(N)=O)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O6/c1-24(2)22(35)32(17-5-4-16(13-29)19(12-17)25(26,27)28)23(36)31(24)7-8-37-9-10-38-14-15-3-6-20(33)18(11-15)21(30)34/h3-6,11-12,33H,7-10,14H2,1-2H3,(H2,30,34)
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n/an/a 77n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50410197
PNG
(CHEMBL2113034)
Show SMILES CC1(C)N(OCCOCCCc2ccc(O)c(c2)C(N)=O)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O6/c1-24(2)22(35)31(17-7-6-16(14-29)19(13-17)25(26,27)28)23(36)32(24)38-11-10-37-9-3-4-15-5-8-20(33)18(12-15)21(30)34/h5-8,12-13,33H,3-4,9-11H2,1-2H3,(H2,30,34)
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n/an/a 77n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50409765
PNG
(CHEMBL2112885)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5C[C@H](NCNC(=O)c6cc(COCC#CCN7C(=O)N(C(=O)C7(C)C)c7ccc(C#N)c(c7)C(F)(F)F)ccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C53H50F3N5O16/c1-25-43(65)33(18-38(76-25)77-36-20-52(73,37(64)22-62)19-31-40(36)47(69)42-41(45(31)67)44(66)29-8-7-9-35(74-4)39(29)46(42)68)58-24-59-48(70)30-16-26(10-13-34(30)63)23-75-15-6-5-14-60-50(72)61(49(71)51(60,2)3)28-12-11-27(21-57)32(17-28)53(54,55)56/h7-13,16-17,25,33,36,38,43,58,62-63,65,67,69,73H,14-15,18-20,22-24H2,1-4H3,(H,59,70)/t25-,33-,36-,38?,43+,52-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50155875
PNG
(CHEMBL264131 | Doxorubicin-Formaldehyde Conjugate)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(CC(OC5C[C@H](NCNC(=O)c6cc(COCC#CCN7C(=O)N(C(=O)C7(C)C)c7ccc(C#N)c(c7)C(F)(F)F)ccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C53H50F3N5O16/c1-25-43(65)33(18-38(76-25)77-36-20-52(73,37(64)22-62)19-31-40(36)47(69)42-41(45(31)67)44(66)29-8-7-9-35(74-4)39(29)46(42)68)58-24-59-48(70)30-16-26(10-13-34(30)63)23-75-15-6-5-14-60-50(72)61(49(71)51(60,2)3)28-12-11-27(21-57)32(17-28)53(54,55)56/h7-13,16-17,25,33,36,38,43,58,62-63,65,67,69,73H,14-15,18-20,22-24H2,1-4H3,(H,59,70)/t25-,33-,36?,38?,43+,52-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50131270
PNG
(2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]prop...)
Show SMILES CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
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n/an/a 154n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50131270
PNG
(2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]prop...)
Show SMILES CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
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n/an/a 154n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135911
PNG
(5-[2-(2-{2-[3-(4-Cyano-3-trifluoromethyl-phenyl)-5...)
Show SMILES CC1(C)N(CCOCCOCCOCc2ccc(O)c(c2)C(N)=O)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H29F3N4O7/c1-26(2)24(37)34(19-5-4-18(15-31)21(14-19)27(28,29)30)25(38)33(26)7-8-39-9-10-40-11-12-41-16-17-3-6-22(35)20(13-17)23(32)36/h3-6,13-14,35H,7-12,16H2,1-2H3,(H2,32,36)
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n/an/a 332n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50410196
PNG
(CHEMBL2113032)
Show SMILES CC1(C)N(OCCOCCOCCCc2ccc(O)c(c2)C(N)=O)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H29F3N4O7/c1-26(2)24(37)33(19-7-6-18(16-31)21(15-19)27(28,29)30)25(38)34(26)41-13-12-40-11-10-39-9-3-4-17-5-8-22(35)20(14-17)23(32)36/h5-8,14-15,35H,3-4,9-13H2,1-2H3,(H2,32,36)
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n/an/a 332n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135915
PNG
(5-{2-[4-(2-{2-[3-(4-Cyano-3-trifluoromethyl-phenyl...)
Show SMILES CC1(C)N(CCOCCN2CCN(CCOCc3ccc(O)c(c3)C(N)=O)CC2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H37F3N6O6/c1-30(2)28(43)40(23-5-4-22(19-35)25(18-23)31(32,33)34)29(44)39(30)13-16-45-14-11-37-7-9-38(10-8-37)12-15-46-20-21-3-6-26(41)24(17-21)27(36)42/h3-6,17-18,41H,7-16,20H2,1-2H3,(H2,36,42)
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n/an/a 346n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135915
PNG
(5-{2-[4-(2-{2-[3-(4-Cyano-3-trifluoromethyl-phenyl...)
Show SMILES CC1(C)N(CCOCCN2CCN(CCOCc3ccc(O)c(c3)C(N)=O)CC2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H37F3N6O6/c1-30(2)28(43)40(23-5-4-22(19-35)25(18-23)31(32,33)34)29(44)39(30)13-16-45-14-11-37-7-9-38(10-8-37)12-15-46-20-21-3-6-26(41)24(17-21)27(36)42/h3-6,17-18,41H,7-16,20H2,1-2H3,(H2,36,42)
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n/an/a 346n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135909
PNG
(5-[2-(4-{4-[3-(4-Cyano-3-trifluoromethyl-phenyl)-5...)
Show SMILES CC1(C)N(CCCCN2CCN(CCOCc3ccc(O)c(c3)C(N)=O)CC2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H37F3N6O5/c1-30(2)28(43)40(23-7-6-22(19-35)25(18-23)31(32,33)34)29(44)39(30)10-4-3-9-37-11-13-38(14-12-37)15-16-45-20-21-5-8-26(41)24(17-21)27(36)42/h5-8,17-18,41H,3-4,9-16,20H2,1-2H3,(H2,36,42)
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate


J Med Chem 47: 5690-9 (2004)


Article DOI: 10.1021/jm0495226
BindingDB Entry DOI: 10.7270/Q2X066HG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135909
PNG
(5-[2-(4-{4-[3-(4-Cyano-3-trifluoromethyl-phenyl)-5...)
Show SMILES CC1(C)N(CCCCN2CCN(CCOCc3ccc(O)c(c3)C(N)=O)CC2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H37F3N6O5/c1-30(2)28(43)40(23-7-6-22(19-35)25(18-23)31(32,33)34)29(44)39(30)10-4-3-9-37-11-13-38(14-12-37)15-16-45-20-21-5-8-26(41)24(17-21)27(36)42/h5-8,17-18,41H,3-4,9-16,20H2,1-2H3,(H2,36,42)
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50056900
PNG
(2-Carbamoylphenol | 2-Carboxamidophenol | 2-Hydrox...)
Show SMILES NC(=O)c1ccccc1O
Show InChI InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair