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Compile Data Set for Download or QSAR

Found 8236 hits with Last Name = 'xu' and Initial = 'y'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50174573
PNG
(CHEMBL3808477)
Show SMILES Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3CN3CCCC3)c2c1
Show InChI InChI=1S/C24H25ClN2O2/c25-17-7-8-19-20(13-17)21(14-23(19)28)24(29)27-12-9-16-5-1-2-6-18(16)22(27)15-26-10-3-4-11-26/h1-2,5-8,13,21-22H,3-4,9-12,14-15H2
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0.0330n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


Article DOI: 10.1016/j.bmc.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.120n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50371257
PNG
(A-315675 | CHEMBL473062)
Show SMILES CCC[C@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/C)C(O)=O
Show InChI InChI=1S/C17H30N2O4/c1-6-8-12-10-13(16(21)22)19-14(12)15(18-11(3)20)17(4,23-5)9-7-2/h6,8,12-15,19H,7,9-10H2,1-5H3,(H,18,20)(H,21,22)/b8-6-/t12-,13-,14-,15-,17+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397757
PNG
(CHEMBL2177173)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1CN1CCCC1
Show InChI InChI=1S/C26H32N8O3S/c1-32-12-14-34(15-13-32)38(36,37)21-6-4-19(5-7-21)23-17-29-25(27)24(30-23)26(35)31-22-16-28-9-8-20(22)18-33-10-2-3-11-33/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,27,29)(H,31,35)
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0.220n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50233737
PNG
((2R,4S,5R)-5-((R)-acetamido((S,Z)-2,3,4,7-tetrahyd...)
Show SMILES C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@@H](NC(C)=O)[C@@H]1CCC=CCO1)C(O)=O
Show InChI InChI=1S/C17H26N2O4/c1-3-7-12-10-13(17(21)22)19-15(12)16(18-11(2)20)14-8-5-4-6-9-23-14/h3-4,6-7,12-16,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)/b7-3-/t12-,13-,14+,15-,16+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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0.370n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397744
PNG
(CHEMBL2177163)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C21H22N6O3S/c22-20-19(21(28)25-16-5-4-10-23-13-16)26-18(14-24-20)15-6-8-17(9-7-15)31(29,30)27-11-2-1-3-12-27/h4-10,13-14H,1-3,11-12H2,(H2,22,24)(H,25,28)
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0.400n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50073686
PNG
(CHEMBL423029 | [2-(5-tert-Butyl-1H-indol-3-yl)-eth...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)C(C)(C)C
Show InChI InChI=1S/C16H24N2/c1-16(2,3)13-6-7-15-14(10-13)12(11-17-15)8-9-18(4)5/h6-7,10-11,17H,8-9H2,1-5H3
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0.440n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor


J Med Chem 42: 526-31 (1999)


Article DOI: 10.1021/jm9805945
BindingDB Entry DOI: 10.7270/Q2668CBM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50073688
PNG
(CHEMBL357034 | [2-(5-tert-Butyl-1H-indol-3-yl)-eth...)
Show SMILES CNCCc1c[nH]c2ccc(cc12)C(C)(C)C
Show InChI InChI=1S/C15H22N2/c1-15(2,3)12-5-6-14-13(9-12)11(10-17-14)7-8-16-4/h5-6,9-10,16-17H,7-8H2,1-4H3
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0.450n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor


J Med Chem 42: 526-31 (1999)


Article DOI: 10.1021/jm9805945
BindingDB Entry DOI: 10.7270/Q2668CBM
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397749
PNG
(CHEMBL2182002)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(c(C)c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H25N7O3S/c1-15-12-17(33(31,32)29-10-8-28(2)9-11-29)5-6-18(15)19-14-25-21(23)20(27-19)22(30)26-16-4-3-7-24-13-16/h3-7,12-14H,8-11H2,1-2H3,(H2,23,25)(H,26,30)
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0.460n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397756
PNG
(CHEMBL2177174)
Show SMILES CN(C)Cc1ccncc1NC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H27N7O3S/c1-29(2)15-17-9-10-25-13-19(17)28-23(31)21-22(24)26-14-20(27-21)16-5-7-18(8-6-16)34(32,33)30-11-3-4-12-30/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,24,26)(H,28,31)
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0.480n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50233728
PNG
((2R,4S,5R)-5-((1R,2S)-1-acetamido-2-methoxybut-3-e...)
Show SMILES CO[C@@H](C=C)[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/C)C(O)=O
Show InChI InChI=1S/C15H24N2O4/c1-5-7-10-8-11(15(19)20)17-13(10)14(16-9(3)18)12(6-2)21-4/h5-7,10-14,17H,2,8H2,1,3-4H3,(H,16,18)(H,19,20)/b7-5-/t10-,11-,12+,13-,14+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50073684
PNG
(2-(5-tert-Butyl-1H-indol-3-yl)-ethylamine | CHEMBL...)
Show SMILES CC(C)(C)c1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C14H20N2/c1-14(2,3)11-4-5-13-12(8-11)10(6-7-15)9-16-13/h4-5,8-9,16H,6-7,15H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor


J Med Chem 42: 526-31 (1999)


Article DOI: 10.1021/jm9805945
BindingDB Entry DOI: 10.7270/Q2668CBM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50233741
PNG
((2R,4S,5R)-5-((1R,2S)-1-acetamido-2-methoxypent-4-...)
Show SMILES CO[C@@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/C)C(O)=O
Show InChI InChI=1S/C16H26N2O4/c1-5-7-11-9-12(16(20)21)18-14(11)15(17-10(3)19)13(22-4)8-6-2/h5-7,11-15,18H,2,8-9H2,1,3-4H3,(H,17,19)(H,20,21)/b7-5-/t11-,12-,13+,14-,15+/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397743
PNG
(CHEMBL2177165)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)
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0.670n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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0.720n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk d...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50174570
PNG
(CHEMBL3808824)
Show SMILES [I-].CCCC[N+]1(CC2N(CCc3ccccc23)C(=O)C2CC(=O)c3ccc(Cl)cc23)CCCC1
Show InChI InChI=1S/C28H34ClN2O2.HI/c1-2-3-14-31(15-6-7-16-31)19-26-22-9-5-4-8-20(22)12-13-30(26)28(33)25-18-27(32)23-11-10-21(29)17-24(23)25;/h4-5,8-11,17,25-26H,2-3,6-7,12-16,18-19H2,1H3;1H/q+1;/p-1
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0.940n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


Article DOI: 10.1016/j.bmc.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397753
PNG
(CHEMBL2177177)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ncns1
Show InChI InChI=1S/C18H20N8O3S2/c1-25-6-8-26(9-7-25)31(28,29)13-4-2-12(3-5-13)14-10-20-16(19)15(23-14)17(27)24-18-21-11-22-30-18/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,22,24,27)
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0.990n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343208
PNG
(CHEMBL1773730 | N-(6-(6-Chloro-5-(2-chlorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-15-7-6-12(9-17(15)30-20)13-8-16(19(22)23-10-13)26-31(28,29)18-5-3-2-4-14(18)21/h2-10,26H,1H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343205
PNG
(CHEMBL1773606 | N-(6-(6-Chloro-5-(2-(trifluorometh...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-15-7-6-12(9-17(15)33-20)13-8-16(19(22)26-10-13)29-34(31,32)18-5-3-2-4-14(18)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343206
PNG
(CHEMBL1773728 | N-(6-(6-Chloro-5-(3-(trifluorometh...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-6-5-12(8-18(16)33-20)13-7-17(19(22)26-10-13)29-34(31,32)15-4-2-3-14(9-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Linewea...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343207
PNG
(CHEMBL1773729 | N-(6-(6-Chloro-5-(4-(trifluorometh...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-7-2-12(9-18(16)33-20)13-8-17(19(22)26-10-13)29-34(31,32)15-5-3-14(4-6-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343209
PNG
(CHEMBL1773731 | N-(6-(6-Chloro-5-(3-chlorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-6-5-12(8-18(16)30-20)13-7-17(19(22)23-10-13)26-31(28,29)15-4-2-3-14(21)9-15/h2-10,26H,1H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343210
PNG
(CHEMBL1773732 | N-(6-(6-Chloro-5-(4-chlorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15/h2-10,26H,1H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343203
PNG
(CHEMBL1773604 | N-(6-(6-Chloro-5-(4-methoxyphenyls...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C21H17ClN4O4S2/c1-12(27)24-21-25-17-8-3-13(10-19(17)31-21)14-9-18(20(22)23-11-14)26-32(28,29)16-6-4-15(30-2)5-7-16/h3-11,26H,1-2H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343213
PNG
(CHEMBL1773735 | N-(6-(6-Chloro-5-(2-fluorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
Show InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-15-7-6-12(9-17(15)30-20)13-8-16(19(21)23-10-13)26-31(28,29)18-5-3-2-4-14(18)22/h2-10,26H,1H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343212
PNG
(CHEMBL1773734 | N-(6-(6-Chloro-5-(4-tert-butylphen...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-10-5-15(12-21(19)33-23)16-11-20(22(25)26-13-16)29-34(31,32)18-8-6-17(7-9-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343211
PNG
(CHEMBL1773733 | N-(6-(5-(3-tert-Butylphenylsulfona...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(c2)C(C)(C)C)c1
Show InChI InChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-9-8-15(11-21(19)33-23)16-10-20(22(25)26-13-16)29-34(31,32)18-7-5-6-17(12-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397748
PNG
(CHEMBL2177155)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(n2)C(=O)Nc2cccnc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N7O3S/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33)
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1.10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50073687
PNG
(2-(5-Isopropyl-1H-indol-3-yl)-ethylamine | CHEMBL1...)
Show SMILES CC(C)c1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C13H18N2/c1-9(2)10-3-4-13-12(7-10)11(5-6-14)8-15-13/h3-4,7-9,15H,5-6,14H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor


J Med Chem 42: 526-31 (1999)


Article DOI: 10.1021/jm9805945
BindingDB Entry DOI: 10.7270/Q2668CBM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343214
PNG
(CHEMBL1773736 | N-(6-(6-Chloro-5-(3-fluorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(F)c2)c1
Show InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-16-6-5-12(8-18(16)30-20)13-7-17(19(21)23-10-13)26-31(28,29)15-4-2-3-14(22)9-15/h2-10,26H,1H3,(H,24,25,27)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343202
PNG
(CHEMBL1773603 | N-(6-(5-(4-Methoxyphenylsulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1C)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C22H20N4O4S2/c1-13-20(26-32(28,29)18-7-5-17(30-3)6-8-18)10-16(12-23-13)15-4-9-19-21(11-15)31-22(25-19)24-14(2)27/h4-12,26H,1-3H3,(H,24,25,27)
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1.20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343200
PNG
(CHEMBL1615189 | N-(6-(6-Chloro-5-(4-fluorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(21)23-10-13)26-31(28,29)15-5-3-14(22)4-6-15/h2-10,26H,1H3,(H,24,25,27)
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1.20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50343200
PNG
(CHEMBL1615189 | N-(6-(6-Chloro-5-(4-fluorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(21)23-10-13)26-31(28,29)15-5-3-14(22)4-6-15/h2-10,26H,1H3,(H,24,25,27)
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1.20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50233723
PNG
((2R,4S,5R)-5-((1R,2R)-1-acetamido-2-hydroxy-2-meth...)
Show SMILES CCC[C@@](C)(O)[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/C)C(O)=O
Show InChI InChI=1S/C16H28N2O4/c1-5-7-11-9-12(15(20)21)18-13(11)14(17-10(3)19)16(4,22)8-6-2/h5,7,11-14,18,22H,6,8-9H2,1-4H3,(H,17,19)(H,20,21)/b7-5-/t11-,12-,13-,14-,16-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.28n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50233724
PNG
((2R,4S,5R)-5-((1R,2S)-1-acetamido-2-hydroxypentyl)...)
Show SMILES CCC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/C)C(O)=O
Show InChI InChI=1S/C15H26N2O4/c1-4-6-10-8-11(15(20)21)17-13(10)14(16-9(3)18)12(19)7-5-2/h4,6,10-14,17,19H,5,7-8H2,1-3H3,(H,16,18)(H,20,21)/b6-4-/t10-,11-,12+,13-,14+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397768
PNG
(CHEMBL2182001)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(c(F)c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)15-4-5-16(17(22)11-15)18-13-25-20(23)19(27-18)21(30)26-14-3-2-6-24-12-14/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)
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1.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343204
PNG
(CHEMBL1773605 | N-(6-(6-Chloro-5-(phenylsulfonamid...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C20H15ClN4O3S2/c1-12(26)23-20-24-16-8-7-13(10-18(16)29-20)14-9-17(19(21)22-11-14)25-30(27,28)15-5-3-2-4-6-15/h2-11,25H,1H3,(H,23,24,26)
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1.40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343201
PNG
(CHEMBL1773602 | N-(6-(6-Cyano-5-(4-methoxyphenylsu...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1C#N)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C22H17N5O4S2/c1-13(28)25-22-26-18-8-3-14(10-21(18)32-22)15-9-19(20(11-23)24-12-15)27-33(29,30)17-6-4-16(31-2)5-7-17/h3-10,12,27H,1-2H3,(H,25,26,28)
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1.40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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1.48n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397767
PNG
(CHEMBL2177156)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1cc(C)c(cc1C)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C23H27N7O3S/c1-15-12-20(34(32,33)30-9-7-29(3)8-10-30)16(2)11-18(15)19-14-26-22(24)21(28-19)23(31)27-17-5-4-6-25-13-17/h4-6,11-14H,7-10H2,1-3H3,(H2,24,26)(H,27,31)
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1.5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343197
PNG
(CHEMBL1773599 | N-(6-(5-(4-Methoxyphenylsulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cncc(c1)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C21H18N4O4S2/c1-13(26)23-21-24-19-8-3-14(10-20(19)30-21)15-9-16(12-22-11-15)25-31(27,28)18-6-4-17(29-2)5-7-18/h3-12,25H,1-2H3,(H,23,24,26)
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1.60n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50130461
PNG
(4-Fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-...)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12
Show InChI InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound for human 5-hydroxytryptamine 1F receptor


Bioorg Med Chem Lett 14: 167-70 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.091
BindingDB Entry DOI: 10.7270/Q2S46RCF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50106483
PNG
(4-Fluoro-N-[3-(1-methyl-piperidin-4-yl)-1H-indol-4...)
Show SMILES CN1CCC(CC1)c1c[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C21H22FN3O/c1-25-11-9-14(10-12-25)17-13-23-18-3-2-4-19(20(17)18)24-21(26)15-5-7-16(22)8-6-15/h2-8,13-14,23H,9-12H2,1H3,(H,24,26)
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1F receptor


J Med Chem 44: 4031-4 (2001)


Article DOI: 10.1021/jm0155190
BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50233732
PNG
((2R,4S,5R)-5-((1R,2S)-1-acetamido-2-hydroxypent-4-...)
Show SMILES C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C)C(O)=O
Show InChI InChI=1S/C15H24N2O4/c1-4-6-10-8-11(15(20)21)17-13(10)14(16-9(3)18)12(19)7-5-2/h4-6,10-14,17,19H,2,7-8H2,1,3H3,(H,16,18)(H,20,21)/b6-4-/t10-,11-,12+,13-,14+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of influenza B/Memphis/3/89 neuraminidase


Bioorg Med Chem Lett 18: 1692-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.048
BindingDB Entry DOI: 10.7270/Q2WW7JHN
More data for this
Ligand-Target Pair
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