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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'mukherjee' and Initial = 'a'   
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))
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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0.280 -50.7n/an/a 1n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300 -50.5n/an/a 500n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18681
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CSc1ccc(cc1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F3N3O2S2/c1-18(27,10-29-15-6-4-13(5-7-15)24-11-28)17(26)25-14-3-2-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m0/s1
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0.600 -48.9n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18701
PNG
((2R)-2-hydroxy-3-iodo-2-methyl-N-[4-nitro-3-(trifl...)
Show SMILES C[C@](O)(CI)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C11H10F3IN2O4/c1-10(19,5-15)9(18)16-6-2-3-8(17(20)21)7(4-6)11(12,13)14/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.860 -48.1n/an/a 500n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18685
PNG
((2R)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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1.65 -46.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18685
PNG
((2R)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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1.65 -46.6n/an/a 100n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18700
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CI)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C12H10F3IN2O2/c1-11(20,6-16)10(19)18-8-3-2-7(5-17)9(4-8)12(13,14)15/h2-4,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
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2.79 -45.4n/an/a 500n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18698
PNG
((2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C12H10BrF3N2O2/c1-11(20,6-13)10(19)18-8-3-2-7(5-17)9(4-8)12(14,15)16/h2-4,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
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7.98 -43.0n/an/a 500n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18689
PNG
((2R)-3-{[4-(2-chloroacetamido)benzene]sulfonyl}-N-...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O5S/c1-19(30,11-33(31,32)15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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10.7 -42.3n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18678
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
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)/t17-/m0/s1
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11 -42.2n/an/a 1.00E+3n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18678
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
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)/t17-/m0/s1
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11 -42.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50099679
PNG
(3-Bromo-2-hydroxy-2-methyl-N-(4-nitro-3-trifluorom...)
Show SMILES C[C@@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m1/s1
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16.5n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18683
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccc(cc1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F3N3O4S2/c1-18(27,10-31(28,29)15-6-4-13(5-7-15)24-11-30)17(26)25-14-3-2-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m0/s1
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41 -39.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18680
PNG
((2R)-3-[(3-aminophenyl)sulfanyl]-N-[4-cyano-3-(tri...)
Show SMILES C[C@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-4-2-3-12(23)7-14)16(25)24-13-6-5-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m0/s1
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65 -38.1n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50099680
PNG
((R)-N-(4-Amino-3-trifluoromethyl-phenyl)-3-bromo-2...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H12BrF3N2O2/c1-10(19,5-12)9(18)17-6-2-3-8(16)7(4-6)11(13,14)15/h2-4,19H,5,16H2,1H3,(H,17,18)/t10-/m0/s1
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80.9n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18679
PNG
((2R)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(tri...)
Show SMILES C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-6-3-12(23)4-7-14)16(25)24-13-5-2-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m0/s1
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90 -37.4n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18687
PNG
((2R)-3-{[4-(2-bromoacetamido)phenyl]sulfanyl}-N-[4...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17BrF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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100 -37.1n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18696
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@@](O)(CSc1cccc(c1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F3N3O2S2/c1-18(27,10-29-15-4-2-3-13(7-15)24-11-28)17(26)25-14-6-5-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m1/s1
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130 -36.5n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18690
PNG
((2R)-3-{[3-(2-chloroacetamido)benzene]sulfonyl}-N-...)
Show SMILES C[C@](O)(CS(=O)(=O)c1cccc(NC(=O)CCl)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O5S/c1-19(30,11-33(31,32)15-4-2-3-13(7-15)26-17(28)9-21)18(29)27-14-6-5-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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130 -36.5n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18684
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CS(=O)(=O)c1cccc(c1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F3N3O4S2/c1-18(27,10-31(28,29)15-4-2-3-13(7-15)24-11-30)17(26)25-14-6-5-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m0/s1
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140 -36.4n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18697
PNG
((2S)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m1/s1
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200 -35.5n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18682
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CSc1cccc(c1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F3N3O2S2/c1-18(27,10-29-15-4-2-3-13(7-15)24-11-28)17(26)25-14-6-5-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m0/s1
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230 -35.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18691
PNG
((2R)-3-{[4-(2-bromoacetamido)benzene]sulfonyl}-N-[...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17BrF3N3O5S/c1-19(30,11-33(31,32)15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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360 -34.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
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)/t17-/m1/s1
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365 -34.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18695
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@@](O)(CSc1ccc(cc1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F3N3O2S2/c1-18(27,10-29-15-6-4-13(5-7-15)24-11-28)17(26)25-14-3-2-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m1/s1
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430 -33.8n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18693
PNG
((2S)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(tri...)
Show SMILES C[C@@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-6-3-12(23)4-7-14)16(25)24-13-5-2-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m1/s1
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800 -32.3n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18688
PNG
((2R)-3-{[3-(2-bromoacetamido)phenyl]sulfanyl}-N-[4...)
Show SMILES C[C@](O)(CSc1cccc(NC(=O)CBr)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17BrF3N3O3S/c1-19(30,11-31-15-4-2-3-13(7-15)26-17(28)9-21)18(29)27-14-6-5-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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>1.00E+3>-31.8n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18686
PNG
((2R)-3-{[3-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1cccc(NC(=O)CCl)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-4-2-3-13(7-15)26-17(28)9-21)18(29)27-14-6-5-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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>1.00E+3>-31.8n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18694
PNG
((2S)-3-[(3-aminophenyl)sulfanyl]-N-[4-cyano-3-(tri...)
Show SMILES C[C@@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-4-2-3-12(23)7-14)16(25)24-13-6-5-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m1/s1
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>1.00E+3>-31.8n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252308
PNG
(CHEMBL4065452)
UniProtKB/SwissProt

antibodypedia
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UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252307
PNG
(CHEMBL4082132)
UniProtKB/SwissProt

antibodypedia
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UniChem
Article
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n/an/a 37n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252309
PNG
(CHEMBL4100657)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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UniChem
Article
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n/an/a 48n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252308
PNG
(CHEMBL4065452)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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UniChem
Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252307
PNG
(CHEMBL4082132)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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UniChem
Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252309
PNG
(CHEMBL4100657)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC sid
UniChem
Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252308
PNG
(CHEMBL4065452)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252307
PNG
(CHEMBL4082132)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252309
PNG
(CHEMBL4100657)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC sid
UniChem
Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252325
PNG
(CHEMBL4071152)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252273
PNG
(CHEMBL4100834)
UniProtKB/SwissProt

antibodypedia
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UniChem
Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252291
PNG
(CHEMBL4073879)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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UniChem
Article
PubMed
n/an/a 99n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252291
PNG
(CHEMBL4073879)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252324
PNG
(CHEMBL4100138)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252291
PNG
(CHEMBL4073879)
UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252324
PNG
(CHEMBL4100138)
UniProtKB/SwissProt

antibodypedia
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UniChem
Article
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n/an/a 100n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252324
PNG
(CHEMBL4100138)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252292
PNG
(CHEMBL4067391)
UniProtKB/SwissProt

antibodypedia
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UniChem
Article
PubMed
n/an/a 133n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50252306
PNG
(CHEMBL4088644)
UniProtKB/SwissProt

antibodypedia
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UniChem
Article
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n/an/a 308n/an/an/an/an/an/a



Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, WB, India.

Curated by ChEMBL




Eur J Med Chem 134: 334-347 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.086
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50097182
PNG
(2-[((E)-3-Benzo[1,3]dioxol-5-yl-acryloyl)-(4-metho...)
Show SMILES COc1ccc(CN(C(Cc2c[nH]c3ccccc23)C(O)=O)C(=O)\C=C\c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C29H26N2O6/c1-35-22-10-6-20(7-11-22)17-31(28(32)13-9-19-8-12-26-27(14-19)37-18-36-26)25(29(33)34)15-21-16-30-24-5-3-2-4-23(21)24/h2-14,16,25,30H,15,17-18H2,1H3,(H,33,34)/b13-9+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 470n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.


Bioorg Med Chem Lett 11: 555-7 (2001)


BindingDB Entry DOI: 10.7270/Q2K936SX
More data for this
Ligand-Target Pair
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