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Compile Data Set for Download or QSAR

Found 9 hits of Enz. Inhib. data with enzyme = 'Androgen Receptor' and Substrate = 'BDBM8885'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (human))
BDBM18656
PNG
((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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Article
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19n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM18623
PNG
((18Z)-12-methoxy-18-({3-[(1E)-1-(methoxyimino)ethy...)
Show SMILES CO\N=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C28H28N2O4S/c1-15-14-28(3,4)29-19-8-7-18-25(24(15)19)22(13-23-17(11-12-35-23)16(2)30-33-6)34-21-10-9-20(31)27(32-5)26(18)21/h7-14,29,31H,1-6H3/b22-13-,30-16+
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110n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18617
PNG
((18Z)-12-methoxy-18-{[3-(methoxymethyl)thiophen-2-...)
Show SMILES COCc1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C27H27NO4S/c1-15-13-27(2,3)28-18-7-6-17-24(23(15)18)21(12-22-16(14-30-4)10-11-33-22)32-20-9-8-19(29)26(31-5)25(17)20/h6-13,28-29H,14H2,1-5H3/b21-12-
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150n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18616
PNG
((18Z)-18-{[3-(hydroxymethyl)thiophen-2-yl]methylid...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3CO)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
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290n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18622
PNG
((18Z)-18-({3-[(1E)-1-(hydroxyimino)ethyl]thiophen-...)
Show SMILES COc1c(O)ccc2OC(=Cc3sccc3C(C)N=O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,15,28,30H,1-5H3
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290n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18626
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-({3-[(2E)-pent...)
Show SMILES CC\C=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12
Show InChI InChI=1S/C30H31NO3S/c1-7-8-17(2)19-13-14-35-25(19)15-24-27-20(28-23(34-24)12-11-22(32)29(28)33-6)9-10-21-26(27)18(3)16-30(4,5)31-21/h8-16,31-32H,7H2,1-6H3/b17-8+,24-15-
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346n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18632
PNG
((18Z)-18-{[3-(1-hydroxyethyl)thiophen-2-yl]methyli...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H27NO4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(15(2)29)10-11-33-22)32-20-9-8-19(30)26(31-5)25(17)20/h6-13,15,28-30H,1-5H3/b21-12-
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1.53E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18628
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(2,2,2-tri...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(O)C(F)(F)F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
Show InChI InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
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1.90E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair