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Compile Data Set for Download or QSAR

Found 284 hits with Last Name = 'sang' 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
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126960
PNG
(CHEMBL3629116)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)
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0.300n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by ...


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126961
PNG
(CHEMBL3629115)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C82H128Br2N12O33S2/c83-59-15-19-61(20-16-59)95(117)81(115)130-57-65(77(109)91-55-73(103)104)93-71(101)25-23-63(79(111)112)85-31-27-75(107)128-53-51-126-49-47-124-45-41-121-37-33-89-69(99)13-7-3-1-5-11-67(97)87-29-9-35-119-39-43-123-44-40-120-36-10-30-88-68(98)12-6-2-4-8-14-70(100)90-34-38-122-42-46-125-48-50-127-52-54-129-76(108)28-32-86-64(80(113)114)24-26-72(102)94-66(78(110)92-56-74(105)106)58-131-82(116)96(118)62-21-17-60(84)18-22-62/h15-22,63-66,85-86,117-118H,1-14,23-58H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,109)(H,92,110)(H,93,101)(H,94,102)(H,103,104)(H,105,106)(H,111,112)(H,113,114)
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1n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by ...


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092826
PNG
((2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydrox...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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14n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126957
PNG
(CHEMBL3629119)
Show SMILES CCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1/C22H29ClN4O10S/c1-2-37-19(31)9-10-24-15(21(33)34)7-8-17(28)26-16(20(32)25-11-18(29)30)12-38-22(35)27(36)14-5-3-13(23)4-6-14/h3-6,15-16,24,36H,2,7-12H2,1H3,(H,25,32)(H,26,28)(H,29,30)(H,33,34)
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46n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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46n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxyacylglutathione hydrolase, mitochondrial


(Bos taurus)
BDBM50126960
PNG
(CHEMBL3629116)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)
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81n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver glyoxalase 2


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126958
PNG
(CHEMBL3629118)
Show SMILES CC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1/C20H25ClN4O9S/c1-11(26)8-22-14(19(31)32)6-7-16(27)24-15(18(30)23-9-17(28)29)10-35-20(33)25(34)13-4-2-12(21)3-5-13/h2-5,14-15,22,34H,6-10H2,1H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32)
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130n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxyacylglutathione hydrolase, mitochondrial


(Bos taurus)
BDBM50126961
PNG
(CHEMBL3629115)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C82H128Br2N12O33S2/c83-59-15-19-61(20-16-59)95(117)81(115)130-57-65(77(109)91-55-73(103)104)93-71(101)25-23-63(79(111)112)85-31-27-75(107)128-53-51-126-49-47-124-45-41-121-37-33-89-69(99)13-7-3-1-5-11-67(97)87-29-9-35-119-39-43-123-44-40-120-36-10-30-88-68(98)12-6-2-4-8-14-70(100)90-34-38-122-42-46-125-48-50-127-52-54-129-76(108)28-32-86-64(80(113)114)24-26-72(102)94-66(78(110)92-56-74(105)106)58-131-82(116)96(118)62-21-17-60(84)18-22-62/h15-22,63-66,85-86,117-118H,1-14,23-58H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,109)(H,92,110)(H,93,101)(H,94,102)(H,103,104)(H,105,106)(H,111,112)(H,113,114)
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138n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver glyoxalase 2


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126959
PNG
(CHEMBL3629117)
Show SMILES NCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1/C20H26ClN5O9S/c21-11-1-3-12(4-2-11)26(35)20(34)36-10-14(18(31)23-9-17(29)30)25-15(27)6-5-13(19(32)33)24-16(28)7-8-22/h1-4,13-14,35H,5-10,22H2,(H,23,31)(H,24,28)(H,25,27)(H,29,30)(H,32,33)
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330n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Hydroxyacylglutathione hydrolase, mitochondrial


(Bos taurus)
BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver glyoxalase 2


Bioorg Med Chem Lett 25: 4724-7 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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2.70E+3n/an/an/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase


J Med Chem 44: 281-97 (2001)


BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50227263
PNG
(CHEMBL2021376)
Show SMILES Nc1nc2c(O)nc(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
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<5.00E+3n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL




J Med Chem 31: 330-5 (1988)


BindingDB Entry DOI: 10.7270/Q25H7GV0
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50022506
PNG
(5-Amino-1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr...)
Show SMILES NC(=N)c1nc(N)n(n1)C1OC(CO)C(O)[C@@H]1O
Show InChI InChI=1S/C8H14N6O4/c9-5(10)6-12-8(11)14(13-6)7-4(17)3(16)2(1-15)18-7/h2-4,7,15-17H,1H2,(H3,9,10)(H2,11,12,13)/t2?,3?,4-,7?/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against purine nucleoside phosphorylase (PNPase )


J Med Chem 31: 330-5 (1988)


BindingDB Entry DOI: 10.7270/Q25H7GV0
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50367673
PNG
(CHEMBL608050)
Show SMILES C[C@H]1OC([C@H](O)[C@@H]1O)n1cnc(n1)C(N)=N |r|
Show InChI InChI=1S/C8H13N5O3/c1-3-4(14)5(15)8(16-3)13-2-11-7(12-13)6(9)10/h2-5,8,14-15H,1H3,(H3,9,10)/t3-,4-,5-,8?/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against purine nucleoside phosphorylase (PNPase )


J Med Chem 31: 330-5 (1988)


BindingDB Entry DOI: 10.7270/Q25H7GV0
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50142711
PNG
((R)-5-Methyl-2-(6-oxo-5-phenyl-3-thioxo-piperazin-...)
Show SMILES CC1CS[C@@H](NC1C([O-])=O)c1nc(O)c([nH]c1=S)-c1ccccc1
Show InChI InChI=1S/C16H17N3O3S2/c1-8-7-24-15(19-10(8)16(21)22)12-14(23)18-11(13(20)17-12)9-5-3-2-4-6-9/h2-6,8,10,15,19H,7H2,1H3,(H,17,20)(H,18,23)(H,21,22)/p-1/t8?,10?,15-/m1/s1
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2.90E+4n/an/an/an/an/an/an/an/a



University of Huddersfield

Curated by ChEMBL


Assay Description
Binding affinity against metallo-beta-lactamase bacillus cereus(BCII)


Bioorg Med Chem Lett 14: 1737-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.047
BindingDB Entry DOI: 10.7270/Q22R3S7M
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50022505
PNG
(1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES NC(=N)c1ncn(n1)C1OC(CO)C(O)[C@@H]1O
Show InChI InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3?,4?,5-,8?/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against purine nucleoside phosphorylase (PNPase )


J Med Chem 31: 330-5 (1988)


BindingDB Entry DOI: 10.7270/Q25H7GV0
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235611
PNG
(4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)benzonitrile...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C14H14N2O2/c1-3-14(4-2)12(17)16(13(14)18)11-7-5-10(9-15)6-8-11/h5-8H,3-4H2,1-2H3
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6.35E+4n/an/an/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase


J Med Chem 51: 1783-90 (2008)


Article DOI: 10.1021/jm701257h
BindingDB Entry DOI: 10.7270/Q2ST7QPB
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50367674
PNG
(CHEMBL611275)
Show SMILES C[C@H]1OC([C@H](O)[C@@H]1O)n1nc(nc1N)C(N)=N |r|
Show InChI InChI=1S/C8H14N6O3/c1-2-3(15)4(16)7(17-2)14-8(11)12-6(13-14)5(9)10/h2-4,7,15-16H,1H3,(H3,9,10)(H2,11,12,13)/t2-,3-,4-,7?/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against purine nucleoside phosphorylase (PNPase )


J Med Chem 31: 330-5 (1988)


BindingDB Entry DOI: 10.7270/Q25H7GV0
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50225889
PNG
(CHEMBL3144008)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=NNC2C1=NC=NC2=O |r,c:17,t:10,15|
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1.10E+5n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL




J Med Chem 31: 330-5 (1988)


BindingDB Entry DOI: 10.7270/Q25H7GV0
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0350n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in whole human plasma pre-incubated for 15 mins before 2-thio-PAF substrate addition


J Med Chem 59: 10738-10749 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01427
BindingDB Entry DOI: 10.7270/Q27946ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0490n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 pre-incubated for 30 mins before PED6 fluorogenic substrate


J Med Chem 59: 10738-10749 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01427
BindingDB Entry DOI: 10.7270/Q27946ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360090
PNG
(CHEMBL1928555)
Show SMILES CCN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O4S/c1-3-23(29(27,28)18-9-16(24(25)26)5-4-13(18)2)21-12-15-11-20-22-7-6-14(10-19)8-17(15)22/h4-9,11-12H,3H2,1-2H3/b21-12+
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n/an/a 0.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360084
PNG
(CHEMBL1928725)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C16H11ClN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+
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n/an/a 0.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360085
PNG
(CHEMBL1928726)
Show SMILES COc1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O5S/c1-21(19-10-13-11-20-22-6-5-12(9-18)7-15(13)22)29(26,27)17-8-14(23(24)25)3-4-16(17)28-2/h3-8,10-11H,1-2H3/b19-10+
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n/an/a 0.800n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360024
PNG
(CHEMBL1928541)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O4S/c1-12-3-4-15(23(24)25)8-17(12)28(26,27)21(2)19-10-14-11-20-22-6-5-13(9-18)7-16(14)22/h3-8,10-11H,1-2H3/b19-10+
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n/an/a 0.900n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360063
PNG
(CHEMBL1928561)
Show SMILES Cc1ccc(cc1S(=O)(=O)N(CCO)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O5S/c1-13-2-3-16(24(26)27)9-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)8-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3/b21-12+
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n/an/a 1.30n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360081
PNG
(CHEMBL1928722)
Show SMILES CCc1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O4S/c1-3-14-4-5-16(24(25)26)9-18(14)29(27,28)22(2)20-11-15-12-21-23-7-6-13(10-19)8-17(15)23/h4-9,11-12H,3H2,1-2H3/b20-11+
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n/an/a 1.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360082
PNG
(CHEMBL1928723)
Show SMILES CC(C)c1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C19H18N6O4S/c1-13(2)17-5-4-16(25(26)27)9-19(17)30(28,29)23(3)21-11-15-12-22-24-7-6-14(10-20)8-18(15)24/h4-9,11-13H,1-3H3/b21-11+
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n/an/a 1.80n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360086
PNG
(CHEMBL1928727)
Show SMILES CN(C)c1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H17N7O4S/c1-22(2)16-5-4-15(25(26)27)9-18(16)30(28,29)23(3)20-11-14-12-21-24-7-6-13(10-19)8-17(14)24/h4-9,11-12H,1-3H3/b20-11+
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n/an/a 2.20n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360073
PNG
(CHEMBL1928571)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1C)C#N
Show InChI InChI=1S/C18H14N6O2S/c1-13-3-4-14(9-19)8-18(13)27(25,26)23(2)21-11-16-12-22-24-6-5-15(10-20)7-17(16)24/h3-8,11-12H,1-2H3/b21-11+
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n/an/a 2.40n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360061
PNG
(CHEMBL1928559)
Show SMILES Cc1ccc(cc1S(=O)(=O)N(CCN1CCOCC1)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C22H23N7O5S/c1-17-2-3-20(29(30)31)13-22(17)35(32,33)28(7-6-26-8-10-34-11-9-26)25-16-19-15-24-27-5-4-18(14-23)12-21(19)27/h2-5,12-13,15-16H,6-11H2,1H3/b25-16+
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n/an/a 4.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360083
PNG
(CHEMBL1928724)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1F)[N+]([O-])=O
Show InChI InChI=1S/C16H11FN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+
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n/an/a 4.70n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360087
PNG
(CHEMBL1928728)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)C(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H14N6O3/c1-12-3-4-15(24(26)27)8-16(12)18(25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-17(14)23/h3-8,10-11H,1-2H3/b20-10+
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n/an/a 8.60n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360090
PNG
(CHEMBL1928555)
Show SMILES CCN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O4S/c1-3-23(29(27,28)18-9-16(24(25)26)5-4-13(18)2)21-12-15-11-20-22-7-6-14(10-19)8-17(15)22/h4-9,11-12H,3H2,1-2H3/b21-12+
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n/an/a 9.30n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360061
PNG
(CHEMBL1928559)
Show SMILES Cc1ccc(cc1S(=O)(=O)N(CCN1CCOCC1)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C22H23N7O5S/c1-17-2-3-20(29(30)31)13-22(17)35(32,33)28(7-6-26-8-10-34-11-9-26)25-16-19-15-24-27-5-4-18(14-23)12-21(19)27/h2-5,12-13,15-16H,6-11H2,1H3/b25-16+
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n/an/a 10n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50209611
PNG
(CHEMBL3884950)
Show SMILES CN(Cc1ccccn1)c1ccc(cc1S(=O)(=O)N\N=C(/C)c1cnn2ccc(cc12)C#N)[N+]([O-])=O
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chroma...


Bioorg Med Chem Lett 27: 187-190 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.078
BindingDB Entry DOI: 10.7270/Q2BG2R0D
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50360063
PNG
(CHEMBL1928561)
Show SMILES Cc1ccc(cc1S(=O)(=O)N(CCO)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O5S/c1-13-2-3-16(24(26)27)9-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)8-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3/b21-12+
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110gamma


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360088
PNG
(CHEMBL1928729)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)C(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H12N6O3/c1-21(17(24)13-3-2-4-15(8-13)23(25)26)19-10-14-11-20-22-6-5-12(9-18)7-16(14)22/h2-8,10-11H,1H3/b19-10+
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50079534
PNG
(CHEMBL3417325)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Nc2ncc(Br)c(NC3CCCC3)n2)cc1
Show InChI InChI=1S/C22H29BrN6O/c1-29-12-10-18(11-13-29)26-21(30)15-6-8-17(9-7-15)27-22-24-14-19(23)20(28-22)25-16-4-2-3-5-16/h6-9,14,16,18H,2-5,10-13H2,1H3,(H,26,30)(H2,24,25,27,28)
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n/an/a 12n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A in human HeLa cells after 12 hrs by ELISA method


Eur J Med Chem 95: 174-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.044
BindingDB Entry DOI: 10.7270/Q2R78GXS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360081
PNG
(CHEMBL1928722)
Show SMILES CCc1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O4S/c1-3-14-4-5-16(24(25)26)9-18(14)29(27,28)22(2)20-11-15-12-21-23-7-6-13(10-19)8-17(15)23/h4-9,11-12H,3H2,1-2H3/b20-11+
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360078
PNG
(CHEMBL1928719)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(Cl)ccc1C
Show InChI InChI=1S/C17H14ClN5O2S/c1-12-3-4-15(18)8-17(12)26(24,25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-16(14)23/h3-8,10-11H,1-2H3/b20-10+
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360079
PNG
(CHEMBL1928720)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(Br)ccc1C
Show InChI InChI=1S/C17H14BrN5O2S/c1-12-3-4-15(18)8-17(12)26(24,25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-16(14)23/h3-8,10-11H,1-2H3/b20-10+
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360067
PNG
(CHEMBL1928565)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1c(C)cccc1[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O4S/c1-12-4-3-5-15(23(24)25)17(12)28(26,27)21(2)19-10-14-11-20-22-7-6-13(9-18)8-16(14)22/h3-8,10-11H,1-2H3/b19-10+
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n/an/a 14n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360088
PNG
(CHEMBL1928729)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)C(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H12N6O3/c1-21(17(24)13-3-2-4-15(8-13)23(25)26)19-10-14-11-20-22-6-5-12(9-18)7-16(14)22/h2-8,10-11H,1H3/b19-10+
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n/an/a 16n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360087
PNG
(CHEMBL1928728)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)C(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H14N6O3/c1-12-3-4-15(24(26)27)8-16(12)18(25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-17(14)23/h3-8,10-11H,1-2H3/b20-10+
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n/an/a 17n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of smoothened (unknown origin)-mediated Shh signaling


Bioorg Med Chem Lett 24: 1426-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.006
BindingDB Entry DOI: 10.7270/Q27D2WMH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50360075
PNG
(CHEMBL1928573)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1C)C(F)(F)F
Show InChI InChI=1S/C18H14F3N5O2S/c1-12-3-4-15(18(19,20)21)8-17(12)29(27,28)25(2)23-10-14-11-24-26-6-5-13(9-22)7-16(14)26/h3-8,10-11H,1-2H3/b23-10+
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n/an/a 21n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360085
PNG
(CHEMBL1928726)
Show SMILES COc1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O5S/c1-21(19-10-13-11-20-22-6-5-12(9-18)7-15(13)22)29(26,27)17-8-14(23(24)25)3-4-16(17)28-2/h3-8,10-11H,1-2H3/b19-10+
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n/an/a 22n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360086
PNG
(CHEMBL1928727)
Show SMILES CN(C)c1ccc(cc1S(=O)(=O)N(C)\N=C\c1cnn2ccc(cc12)C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H17N7O4S/c1-22(2)16-5-4-15(25(26)27)9-18(16)30(28,29)23(3)20-11-14-12-21-24-7-6-13(10-19)8-17(14)24/h4-9,11-12H,1-3H3/b20-11+
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n/an/a 24n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50360084
PNG
(CHEMBL1928725)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C16H11ClN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+
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n/an/a 24n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110delta using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Bioorg Med Chem 20: 58-68 (2011)


Article DOI: 10.1016/j.bmc.2011.11.031
BindingDB Entry DOI: 10.7270/Q21C1X99
More data for this
Ligand-Target Pair
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