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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'qiu' and Initial = 'c'   
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
Urotensin-2 receptor


(Homo sapiens (Human))
BDBM86516
PNG
(ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(RAT)
BDBM86516
PNG
(ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(RAT)
BDBM50302272
PNG
(1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2...)
Show SMILES Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
Show InChI InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
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1.48E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11242
PNG
(5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenza...)
Show SMILES Oc1ccc(Cl)cc1C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
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n/an/a 4.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Co-V 3CL protease


Bioorg Med Chem 17: 5139-45 (2009)


Article DOI: 10.1016/j.bmc.2009.05.054
BindingDB Entry DOI: 10.7270/Q28055DF
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20158
PNG
(1-benzyl-3-[(4-chlorophenyl)amino]-4-phenyl-2,5-di...)
Show SMILES Clc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1 |t:6|
Show InChI InChI=1S/C23H17ClN2O2/c24-18-11-13-19(14-12-18)25-21-20(17-9-5-2-6-10-17)22(27)26(23(21)28)15-16-7-3-1-4-8-16/h1-14,25H,15H2
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n/an/an/an/a 130n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20159
PNG
(1-ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-di...)
Show SMILES CCN1C(=O)C(Nc2ccc(OC)cc2)=C(C1=O)c1ccccc1 |c:15|
Show InChI InChI=1S/C19H18N2O3/c1-3-21-18(22)16(13-7-5-4-6-8-13)17(19(21)23)20-14-9-11-15(24-2)12-10-14/h4-12,20H,3H2,1-2H3
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n/an/an/an/a 300n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20160
PNG
(3-[(4-methoxyphenyl)amino]-1,4-diphenyl-2,5-dihydr...)
Show SMILES COc1ccc(cc1)N=C1C(C(=O)N(C1=O)c1ccccc1)c1ccccc1 |w:8.8|
Show InChI InChI=1S/C23H18N2O3/c1-28-19-14-12-17(13-15-19)24-21-20(16-8-4-2-5-9-16)22(26)25(23(21)27)18-10-6-3-7-11-18/h2-15,20H,1H3
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n/an/an/an/a 275n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20161
PNG
(3-[(4-methoxyphenyl)amino]-1-methyl-4-phenyl-2,5-d...)
Show SMILES COc1ccc(NC2=C(C(=O)N(C)C2=O)c2ccccc2)cc1 |t:7|
Show InChI InChI=1S/C18H16N2O3/c1-20-17(21)15(12-6-4-3-5-7-12)16(18(20)22)19-13-8-10-14(23-2)11-9-13/h3-11,19H,1-2H3
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n/an/an/an/a 575n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20162
PNG
(1-ethyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-py...)
Show SMILES CCN1C(=O)C(Nc2ccccc2)=C(C1=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C18H16N2O2/c1-2-20-17(21)15(13-9-5-3-6-10-13)16(18(20)22)19-14-11-7-4-8-12-14/h3-12,19H,2H2,1H3
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n/an/an/an/a 890n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20163
PNG
(3-[(4-chlorophenyl)amino]-1-ethyl-4-phenyl-2,5-dih...)
Show SMILES CCN1C(=O)C(Nc2ccc(Cl)cc2)=C(C1=O)c1ccccc1 |c:14|
Show InChI InChI=1S/C18H15ClN2O2/c1-2-21-17(22)15(12-6-4-3-5-7-12)16(18(21)23)20-14-10-8-13(19)9-11-14/h3-11,20H,2H2,1H3
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n/an/an/an/a 725n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM8293
PNG
(1-methyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-p...)
Show SMILES CN1C(=O)C(Nc2ccccc2)=C(C1=O)c1ccccc1 |c:12|
Show InChI InChI=1S/C17H14N2O2/c1-19-16(20)14(12-8-4-2-5-9-12)15(17(19)21)18-13-10-6-3-7-11-13/h2-11,18H,1H3
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n/an/an/an/a 1.59E+3n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/an/an/a 20n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/an/an/a 30n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20156
PNG
(1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-d...)
Show SMILES COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1 |t:7|
Show InChI InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
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n/an/an/an/a 40n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20157
PNG
(1-benzyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-p...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)C(=C1Nc1ccccc1)c1ccccc1 |c:13|
Show InChI InChI=1S/C23H18N2O2/c26-22-20(18-12-6-2-7-13-18)21(24-19-14-8-3-9-15-19)23(27)25(22)16-17-10-4-1-5-11-17/h1-15,24H,16H2
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n/an/an/an/a 70n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20158
PNG
(1-benzyl-3-[(4-chlorophenyl)amino]-4-phenyl-2,5-di...)
Show SMILES Clc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1 |t:6|
Show InChI InChI=1S/C23H17ClN2O2/c24-18-11-13-19(14-12-18)25-21-20(17-9-5-2-6-10-17)22(27)26(23(21)28)15-16-7-3-1-4-8-16/h1-14,25H,15H2
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n/an/an/an/a 110n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20159
PNG
(1-ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-di...)
Show SMILES CCN1C(=O)C(Nc2ccc(OC)cc2)=C(C1=O)c1ccccc1 |c:15|
Show InChI InChI=1S/C19H18N2O3/c1-3-21-18(22)16(13-7-5-4-6-8-13)17(19(21)23)20-14-9-11-15(24-2)12-10-14/h4-12,20H,3H2,1-2H3
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n/an/an/an/a 200n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20160
PNG
(3-[(4-methoxyphenyl)amino]-1,4-diphenyl-2,5-dihydr...)
Show SMILES COc1ccc(cc1)N=C1C(C(=O)N(C1=O)c1ccccc1)c1ccccc1 |w:8.8|
Show InChI InChI=1S/C23H18N2O3/c1-28-19-14-12-17(13-15-19)24-21-20(16-8-4-2-5-9-16)22(26)25(23(21)27)18-10-6-3-7-11-18/h2-15,20H,1H3
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n/an/an/an/a 260n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20161
PNG
(3-[(4-methoxyphenyl)amino]-1-methyl-4-phenyl-2,5-d...)
Show SMILES COc1ccc(NC2=C(C(=O)N(C)C2=O)c2ccccc2)cc1 |t:7|
Show InChI InChI=1S/C18H16N2O3/c1-20-17(21)15(12-6-4-3-5-7-12)16(18(20)22)19-13-8-10-14(23-2)11-9-13/h3-11,19H,1-2H3
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n/an/an/an/a 300n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20162
PNG
(1-ethyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-py...)
Show SMILES CCN1C(=O)C(Nc2ccccc2)=C(C1=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C18H16N2O2/c1-2-20-17(21)15(13-9-5-3-6-10-13)16(18(20)22)19-14-11-7-4-8-12-14/h3-12,19H,2H2,1H3
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n/an/an/an/a 560n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20163
PNG
(3-[(4-chlorophenyl)amino]-1-ethyl-4-phenyl-2,5-dih...)
Show SMILES CCN1C(=O)C(Nc2ccc(Cl)cc2)=C(C1=O)c1ccccc1 |c:14|
Show InChI InChI=1S/C18H15ClN2O2/c1-2-21-17(22)15(12-6-4-3-5-7-12)16(18(21)23)20-14-10-8-13(19)9-11-14/h3-11,20H,2H2,1H3
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n/an/an/an/a 575n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM8293
PNG
(1-methyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-p...)
Show SMILES CN1C(=O)C(Nc2ccccc2)=C(C1=O)c1ccccc1 |c:12|
Show InChI InChI=1S/C17H14N2O2/c1-19-16(20)14(12-8-4-2-5-9-12)15(17(19)21)18-13-10-6-3-7-11-13/h2-11,18H,1H3
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n/an/an/an/a 850n/an/a7.522



GlaxoSmithKline



Assay Description
The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...


J Med Chem 48: 5419-22 (2005)


Article DOI: 10.1021/jm050532w
BindingDB Entry DOI: 10.7270/Q26T0JXG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50100134
PNG
(2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...)
Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C
Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
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n/an/an/a 1.52E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389294
PNG
(CHEMBL2063787)
Show SMILES COc1ccc2Nc3ccc(cc3Sc2c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10N2O3S/c1-18-9-3-5-11-13(7-9)19-12-6-8(15(16)17)2-4-10(12)14-11/h2-7,14H,1H3
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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582826
PNG
(CHEMBL5082005)
Show SMILES COc1ccc(\C=C\c2ccccc2NS(=O)(=O)c2ccccc2)cc1
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n/an/an/a 4.88E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582827
PNG
(CHEMBL5075837)
Show SMILES COc1ccc(\C=C\c2cccc(NC(=O)c3ccccc3)c2)cc1
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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582828
PNG
(CHEMBL5069753)
Show SMILES Fc1ccc(\C=C\c2cccc(NC(=O)c3ccccc3)c2)cc1
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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582829
PNG
(CHEMBL5082010)
Show SMILES COc1ccc(\C=C\c2ccc(NC(=O)c3ccccc3)cc2)cc1
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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582830
PNG
(CHEMBL5091351)
Show SMILES Fc1ccc(\C=C\c2ccc(NC(=O)c3ccccc3)cc2)cc1
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n/an/an/a>1.00E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582831
PNG
(CHEMBL5074716)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2ccccc2)cc1
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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582832
PNG
(CHEMBL5078735)
Show SMILES Fc1ccc(\C=C\c2ccccc2NC(=O)c2ccccc2)cc1
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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582833
PNG
(CHEMBL5082659)
Show SMILES Fc1ccc(\C=C\c2ccccc2NC(=O)c2cccnn2)cc1
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n/an/an/a>1.00E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582834
PNG
(CHEMBL5086296)
Show SMILES CN(C)c1ccc(\C=C\c2ccccc2NC(=O)c2cccnn2)cc1
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n/an/an/a 140n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582835
PNG
(CHEMBL5094700)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2ccccc2NC(=O)c2cccnn2)cc1
PDB

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n/an/an/a>1.00E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582836
PNG
(CHEMBL5091796)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2cccnn2)cc1
PDB

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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582837
PNG
(CHEMBL5085898)
Show SMILES Fc1ccc(\C=C\c2ccccc2NC(=O)c2ccccn2)cc1
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n/an/an/a 2.74E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582838
PNG
(CHEMBL5090223)
Show SMILES Fc1ccc(\C=C\c2ccccc2NC(=O)c2ccn[nH]2)cc1
PDB

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n/an/an/a 1.83E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582839
PNG
(CHEMBL5072207)
Show SMILES CN(C)c1ccc(\C=C\c2ccccc2NC(=O)c2ccccc2)cc1
PDB

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n/an/an/a 150n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582840
PNG
(CHEMBL5092684)
Show SMILES CN(C)c1ccc(\C=C\c2ccccc2NC(=O)c2ccccn2)cc1
PDB

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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582841
PNG
(CHEMBL5075163)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2ccccc2NC(=O)c2ccccc2)cc1
PDB

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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582842
PNG
(CHEMBL5087695)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2ccccc2NC(=O)c2ccccn2)cc1
PDB

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n/an/an/a 10n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582843
PNG
(CHEMBL5081194)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2ccccc2NC(=O)c2ccn[nH]2)cc1
PDB

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n/an/an/a 1.13E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582844
PNG
(CHEMBL5084363)
Show SMILES [O-][N+](=O)c1cccc(\C=C\c2ccccc2NC(=O)c2ccccc2)c1
PDB

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n/an/an/a 380n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582845
PNG
(CHEMBL5076196)
Show SMILES [O-][N+](=O)c1cccc(\C=C\c2ccccc2NC(=O)c2ccccn2)c1
PDB

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n/an/an/a 3.58E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582846
PNG
(CHEMBL5088083)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2ccccn2)cc1
PDB

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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582847
PNG
(CHEMBL5092397)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2cccnc2)cc1
PDB

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n/an/an/a>1.00E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582848
PNG
(CHEMBL5092932)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2ccncc2)cc1
PDB

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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582849
PNG
(CHEMBL5080710)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2ccn[nH]2)cc1
PDB

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TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582850
PNG
(CHEMBL5071009)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 6.66E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50582851
PNG
(CHEMBL5085623)
Show SMILES COc1ccc(\C=C\c2ccccc2NC(=O)Cc2ccccc2)cc1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 250n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113887
BindingDB Entry DOI: 10.7270/Q2FX7FBG
More data for this
Ligand-Target Pair
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