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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'obando' and Initial = 'd'   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50083164
PNG
((S)-2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-pheny...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |TLB:30:31:35:29.28.34,THB:30:29:35:31.36.32|
Show InChI InChI=1S/C31H39N3O3/c1-18-7-25(35)8-19(2)26(18)13-27(32)30(37)34-17-24-6-4-3-5-23(24)12-28(34)29(36)33-31-14-20-9-21(15-31)11-22(10-20)16-31/h3-8,20-22,27-28,35H,9-17,32H2,1-2H3,(H,33,36)/t20-,21+,22-,27-,28-,31?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at DOR


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50323341
PNG
(CHEMBL1209039)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C14H20N4O3S2/c15-23(20,21)13-18-17-12(22-13)16-11(19)7-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H2,15,20,21)(H,16,17,19)
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8n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human CA2


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50396058
PNG
(CHEMBL2170198)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)OC23CC4CC(CC(C4)C2)C3)s1 |TLB:11:12:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.21:13,20:18:15:21.12.13,20:12:15:19.17.18|
Show InChI InChI=1S/C13H18N4O4S2/c14-23(19,20)12-17-16-10(22-12)15-11(18)21-13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)
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10n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human CA2


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM82104
PNG
(Investigational agent, 5)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 |r,THB:13:14:20.12.21:17,15:14:20:16.21.17|
Show InChI InChI=1S/C13H19N5O3S2/c14-23(20,21)12-18-17-11(22-12)15-10(19)16-13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,20,21)(H2,15,16,17,19)/t7-,8+,9-,13-
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13n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human CA2


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50083164
PNG
((S)-2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-pheny...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |TLB:30:31:35:29.28.34,THB:30:29:35:31.36.32|
Show InChI InChI=1S/C31H39N3O3/c1-18-7-25(35)8-19(2)26(18)13-27(32)30(37)34-17-24-6-4-3-5-23(24)12-28(34)29(36)33-31-14-20-9-21(15-31)11-22(10-20)16-31/h3-8,20-22,27-28,35H,9-17,32H2,1-2H3,(H,33,36)/t20-,21+,22-,27-,28-,31?/m0/s1
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86n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at MOR


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Non-lysosomal glucosylceramidase


(Homo sapiens (Human))
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:19.20.25:26,THB:21:20:26:27.22.23,23:22:19:25.24.26,23:24:19:27.21.22|
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of non-lysosomal glucosylceramidase in cultured melanoma cells


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Non-lysosomal glucosylceramidase


(Homo sapiens (Human))
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:19.20.25:26,THB:21:20:26:27.22.23,23:22:19:25.24.26,23:24:19:27.21.22|
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of non-lysosomal glucosylceramidase


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50396056
PNG
(CHEMBL2170202)
Show SMILES [#6]-[#6@H](\[#6]=[#6]\[#6]-[#6@H](-[#8])-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:7:8:11:15.13.14,THB:13:12:9:15.14.16,13:14:11.12.17:9,16:14:11:17.8.9,16:8:11:15.13.14|
Show InChI InChI=1S/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26?,27?,28?,30+,31-,32+,33-,34-,35-,36?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Transactivation of VDR expressed in COS7 cells assessed as reduction in 1,25-dihydroxyvitamin D3-induced transcriptional activity by transient transc...


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM25737
PNG
(12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid...)
Show SMILES OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27|
Show InChI InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
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n/an/a 3n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM25737
PNG
(12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid...)
Show SMILES OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27|
Show InChI InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
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n/an/a 10n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant soluble epoxide hydrolase


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM25737
PNG
(12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid...)
Show SMILES OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27|
Show InChI InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
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n/an/a 11n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant soluble epoxide hydrolase


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Non-lysosomal glucosylceramidase


(Homo sapiens (Human))
BDBM18355
PNG
((2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-...)
Show SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of non-lysosomal glucosylceramidase in cultured melanoma cells


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180984
PNG
(1,12-Bis(tripentyl ammonium)dodecane dibromide | C...)
Show SMILES CCCCC[N+](CCCCC)(CCCCC)CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC
Show InChI InChI=1S/C42H90N2/c1-7-13-27-35-43(36-28-14-8-2,37-29-15-9-3)41-33-25-23-21-19-20-22-24-26-34-42-44(38-30-16-10-4,39-31-17-11-5)40-32-18-12-6/h7-42H2,1-6H3/q+2
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n/an/a 3.50E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180993
PNG
(1,12-Bis(tripropyl ammonium)dodecane dibromide | C...)
Show SMILES CCC[N+](CCC)(CCC)CCCCCCCCCCCC[N+](CCC)(CCC)CCC
Show InChI InChI=1S/C30H66N2/c1-7-23-31(24-8-2,25-9-3)29-21-19-17-15-13-14-16-18-20-22-30-32(26-10-4,27-11-5)28-12-6/h7-30H2,1-6H3/q+2
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n/an/a 7.00E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180985
PNG
(1,12-Bis(trihexyl ammonium)dodecane dichloride | C...)
Show SMILES CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
Show InChI InChI=1S/C48H102N2/c1-7-13-19-33-41-49(42-34-20-14-8-2,43-35-21-15-9-3)47-39-31-29-27-25-26-28-30-32-40-48-50(44-36-22-16-10-4,45-37-23-17-11-5)46-38-24-18-12-6/h7-48H2,1-6H3/q+2
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n/an/a 7.50E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180987
PNG
(1,12-Bis(triisopentyl ammonium)dodecane dichloride...)
Show SMILES CC(C)CC[N+](CCCCCCCCCCCC[N+](CCC(C)C)(CCC(C)C)CCC(C)C)(CCC(C)C)CCC(C)C
Show InChI InChI=1S/C42H90N2/c1-37(2)23-31-43(32-24-38(3)4,33-25-39(5)6)29-21-19-17-15-13-14-16-18-20-22-30-44(34-26-40(7)8,35-27-41(9)10)36-28-42(11)12/h37-42H,13-36H2,1-12H3/q+2
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n/an/a>7.50E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180986
PNG
(1,12-Bis(tributyl ammonium)dodecane dichloride | C...)
Show SMILES CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC
Show InChI InChI=1S/C36H78N2/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6/h7-36H2,1-6H3/q+2
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n/an/a 1.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180992
PNG
(1,12-Bis(tributyl phosphonium)dodecane dibromide |...)
Show SMILES CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
Show InChI InChI=1S/C36H78P2/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6/h7-36H2,1-6H3/q+2
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n/an/a>2.50E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Non-lysosomal glucosylceramidase


(Homo sapiens (Human))
BDBM18351
PNG
((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of non-lysosomal glucosylceramidase in cultured melanoma cells


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304136
PNG
(1,12-Bis(3',4'-dipentylpyridinium)dodecane dichlor...)
Show SMILES CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC
Show InChI InChI=1S/C42H74N2/c1-5-9-21-27-39-31-35-43(37-41(39)29-23-11-7-3)33-25-19-17-15-13-14-16-18-20-26-34-44-36-32-40(28-22-10-6-2)42(38-44)30-24-12-8-4/h31-32,35-38H,5-30,33-34H2,1-4H3/q+2
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n/an/a 5.20E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304137
PNG
(1,12-Bis(4'-(5''-nonylpyridinium)dodecane dichlori...)
Show SMILES CCCCC(CCCC)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(cc2)C(CCCC)CCCC)cc1
Show InChI InChI=1S/C40H70N2/c1-5-9-23-37(24-10-6-2)39-27-33-41(34-28-39)31-21-19-17-15-13-14-16-18-20-22-32-42-35-29-40(30-36-42)38(25-11-7-3)26-12-8-4/h27-30,33-38H,5-26,31-32H2,1-4H3/q+2
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n/an/a 5.30E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304129
PNG
(1,12-Bis[4'-(1''-pentenyl)pyridinium]dodecanedichl...)
Show SMILES C=CCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCC=C)cc2)cc1
Show InChI InChI=1S/C32H50N2/c1-3-5-15-19-31-21-27-33(28-22-31)25-17-13-11-9-7-8-10-12-14-18-26-34-29-23-32(24-30-34)20-16-6-4-2/h3-4,21-24,27-30H,1-2,5-20,25-26H2/q+2
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n/an/a 5.60E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304130
PNG
(1,12-Bis(4'-isopentylpyridinium)dodecane dichlorid...)
Show SMILES CC(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)C)cc2)cc1
Show InChI InChI=1S/C32H54N2/c1-29(2)15-17-31-19-25-33(26-20-31)23-13-11-9-7-5-6-8-10-12-14-24-34-27-21-32(22-28-34)18-16-30(3)4/h19-22,25-30H,5-18,23-24H2,1-4H3/q+2
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n/an/a 6.70E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304133
PNG
(1,12-Bis[4'-(3' '-phenylpropyl)pyridinium]dodecane...)
Show SMILES C(CCCCCC[n+]1ccc(CCCc2ccccc2)cc1)CCCCC[n+]1ccc(CCCc2ccccc2)cc1
Show InChI InChI=1S/C40H54N2/c1(3-5-7-15-31-41-33-27-39(28-34-41)25-17-23-37-19-11-9-12-20-37)2-4-6-8-16-32-42-35-29-40(30-36-42)26-18-24-38-21-13-10-14-22-38/h9-14,19-22,27-30,33-36H,1-8,15-18,23-26,31-32H2/q+2
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n/an/a 1.04E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304135
PNG
(1,12-Bis(3'-methyl-4'-pentylpyridinium)dodecane di...)
Show SMILES CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)c(C)c2)cc1C
Show InChI InChI=1S/C34H58N2/c1-5-7-17-21-33-23-27-35(29-31(33)3)25-19-15-13-11-9-10-12-14-16-20-26-36-28-24-34(32(4)30-36)22-18-8-6-2/h23-24,27-30H,5-22,25-26H2,1-4H3/q+2
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n/an/a 1.34E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180990
PNG
(1,12-Bis(N-methylmorpholinium)dodecane dibromide |...)
Show SMILES C[N+]1(CCCCCCCCCCCC[N+]2(C)CCOCC2)CCOCC1
Show InChI InChI=1S/C22H46N2O2/c1-23(15-19-25-20-16-23)13-11-9-7-5-3-4-6-8-10-12-14-24(2)17-21-26-22-18-24/h3-22H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180989
PNG
(1,12-Bis(trioctyl ammonium)dodecane dichloride | C...)
Show SMILES CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
Show InChI InChI=1S/C60H126N2/c1-7-13-19-25-37-45-53-61(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59-51-43-35-33-31-32-34-36-44-52-60-62(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h7-60H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180988
PNG
(1,12-Bis(N-quinuclidlinium)dodecane dibromide | CH...)
Show SMILES C(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2
Show InChI InChI=1S/C26H50N2/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28/h25-26H,1-24H2/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50180991
PNG
(1,12-Bis(N-butylpyrrolidinium)dodecane dichloride ...)
Show SMILES CCCC[N+]1(CCCCCCCCCCCC[N+]2(CCCC)CCCC2)CCCC1
Show InChI InChI=1S/C28H58N2/c1-3-5-21-29(25-17-18-26-29)23-15-13-11-9-7-8-10-12-14-16-24-30(22-6-4-2)27-19-20-28-30/h3-28H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304134
PNG
(1,12-Bis(4'-pyridinium propanol)dodecane dichlorid...)
Show SMILES OCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCO)cc2)cc1
Show InChI InChI=1S/C28H46N2O2/c31-25-11-13-27-15-21-29(22-16-27)19-9-7-5-3-1-2-4-6-8-10-20-30-23-17-28(18-24-30)14-12-26-32/h15-18,21-24,31-32H,1-14,19-20,25-26H2/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304132
PNG
(1,12-Bis(4'-isohexylpyridinium)dodecane dichloride...)
Show SMILES CC(C)CCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCC(C)C)cc2)cc1
Show InChI InChI=1S/C34H58N2/c1-31(2)17-15-19-33-21-27-35(28-22-33)25-13-11-9-7-5-6-8-10-12-14-26-36-29-23-34(24-30-36)20-16-18-32(3)4/h21-24,27-32H,5-20,25-26H2,1-4H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304131
PNG
(1,12-Bis(4'-hexylpyridinium)dodecane dichloride | ...)
Show SMILES CCCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCCC)cc2)cc1
Show InChI InChI=1S/C34H58N2/c1-3-5-7-17-21-33-23-29-35(30-24-33)27-19-15-13-11-9-10-12-14-16-20-28-36-31-25-34(26-32-36)22-18-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304126
PNG
(1,12-Bis(4'-ethylpyridinium)dodecane dibromide | C...)
Show SMILES CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CC)cc2)cc1
Show InChI InChI=1S/C26H42N2/c1-3-25-15-21-27(22-16-25)19-13-11-9-7-5-6-8-10-12-14-20-28-23-17-26(4-2)18-24-28/h15-18,21-24H,3-14,19-20H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304127
PNG
(1,12-Bis-(4-tert-butylpyridinium)dodecane dibromid...)
Show SMILES CC(C)(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C30H50N2/c1-29(2,3)27-17-23-31(24-18-27)21-15-13-11-9-7-8-10-12-14-16-22-32-25-19-28(20-26-32)30(4,5)6/h17-20,23-26H,7-16,21-22H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304128
PNG
(1,12-Bis(4'-pentylpyridinium)dodecane dichloride |...)
Show SMILES CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)cc2)cc1
Show InChI InChI=1S/C32H54N2/c1-3-5-15-19-31-21-27-33(28-22-31)25-17-13-11-9-7-8-10-12-14-18-26-34-29-23-32(24-30-34)20-16-6-4-2/h21-24,27-30H,3-20,25-26H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50304125
PNG
(1,1'-(dodecane-1,12-diyl)bis(4-methylpyridinium)br...)
Show SMILES Cc1cc[n+](CCCCCCCCCCCC[n+]2ccc(C)cc2)cc1
Show InChI InChI=1S/C24H38N2/c1-23-13-19-25(20-14-23)17-11-9-7-5-3-4-6-8-10-12-18-26-21-15-24(2)16-22-26/h13-16,19-22H,3-12,17-18H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50119793
PNG
(1,1'-(dodecane-1,12-diyl)dipyridinium bromide | 1,...)
Show SMILES C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
Show InChI InChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50060533
PNG
(1,12-Bis(trimethyl ammonium)dodecane dibromide | 1...)
Show SMILES C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C18H42N2/c1-19(2,3)17-15-13-11-9-7-8-10-12-14-16-18-20(4,5)6/h7-18H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50084929
PNG
(1,12-Bis(triethyl ammonium)dodecane dibromide | CH...)
Show SMILES CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC
Show InChI InChI=1S/C24H54N2/c1-7-25(8-2,9-3)23-21-19-17-15-13-14-16-18-20-22-24-26(10-4,11-5)12-6/h7-24H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50084949
PNG
(1,12-Bis(N-methylpyrrolidinium)dodecane dibromide ...)
Show SMILES C[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
Show InChI InChI=1S/C22H46N2/c1-23(19-13-14-20-23)17-11-9-7-5-3-4-6-8-10-12-18-24(2)21-15-16-22-24/h3-22H2,1-2H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Mediator of RNA polymerase II transcription subunit 23


(Homo sapiens (Human))
BDBM50396057
PNG
(CHEMBL2170196)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1ccc2c(OCC(O)CN(CCCCCN)C(=O)N3CCC(CC3)C3CCN(CC3)C(=O)C34CC5CC(CC(C5)C3)C4)cccc12 |TLB:41:43:46:50.48.49,THB:48:47:44:50.49.51,48:49:46.47.52:44,51:49:46:52.43.44,51:43:46:50.48.49|
Show InChI InChI=1S/C45H63N5O6S/c1-32-8-10-39(11-9-32)57(54,55)50-23-16-40-41(50)6-5-7-42(40)56-31-38(51)30-49(18-4-2-3-17-46)44(53)48-21-14-37(15-22-48)36-12-19-47(20-13-36)43(52)45-27-33-24-34(28-45)26-35(25-33)29-45/h5-11,16,23,33-38,51H,2-4,12-15,17-22,24-31,46H2,1H3
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n/an/an/a 1.80E+3n/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to Sur2


Eur J Med Chem 46: 1949-63 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.047
BindingDB Entry DOI: 10.7270/Q22808QQ
More data for this
Ligand-Target Pair