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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'armstrong' and Initial = 'hm'   
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
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383916
PNG
(CHEMBL2031657)
Show SMILES O=c1[nH]nc(o1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:27.28:30,THB:23:24:27.28:30|
Show InChI InChI=1S/C31H27N3O3/c35-30-34-33-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,34,35)/t20-,23-,31+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383906
PNG
(CHEMBL2031647)
Show SMILES Sc1nnc(o1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C31H27N3O2S/c37-30-34-33-29(36-30)26-15-14-25(35-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,34,37)/t20-,23-,31-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383917
PNG
(CHEMBL2031658)
Show SMILES COc1cccc(c1)[C@@]1(C[C@H]2CC[C@H]1C2)c1cc(OCc2ccc3ccccc3n2)ccc1-c1n[nH]c(=O)o1 |r,TLB:6:8:11.12:14,THB:15:8:11.12:14|
Show InChI InChI=1S/C32H29N3O4/c1-37-25-7-4-6-22(16-25)32(18-20-9-11-23(32)15-20)28-17-26(13-14-27(28)30-34-35-31(36)39-30)38-19-24-12-10-21-5-2-3-8-29(21)33-24/h2-8,10,12-14,16-17,20,23H,9,11,15,18-19H2,1H3,(H,35,36)/t20-,23-,32+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383910
PNG
(CHEMBL2031651)
Show SMILES Cc1nc(no1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C32H29N3O2/c1-21-33-31(35-37-21)28-16-15-27(36-20-26-14-12-23-7-5-6-10-30(23)34-26)18-29(28)32(24-8-3-2-4-9-24)19-22-11-13-25(32)17-22/h2-10,12,14-16,18,22,25H,11,13,17,19-20H2,1H3/t22-,25-,32-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383914
PNG
(CHEMBL2031655)
Show SMILES CC(C)n1nnc(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:33:26:30.29:32,THB:25:26:30.29:32|
Show InChI InChI=1S/C33H33N5O/c1-22(2)38-36-32(35-37-38)29-17-16-28(39-21-27-15-13-24-8-6-7-11-31(24)34-27)19-30(29)33(25-9-4-3-5-10-25)20-23-12-14-26(33)18-23/h3-11,13,15-17,19,22-23,26H,12,14,18,20-21H2,1-2H3/t23-,26-,33-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383918
PNG
(CHEMBL2031659)
Show SMILES CC(C)(C)[C@@H](c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1-c1n[nH]c(=O)o1 |r|
Show InChI InChI=1S/C29H27N3O3/c1-29(2,3)26(20-10-5-4-6-11-20)24-17-22(15-16-23(24)27-31-32-28(33)35-27)34-18-21-14-13-19-9-7-8-12-25(19)30-21/h4-17,26H,18H2,1-3H3,(H,32,33)/t26-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383883
PNG
(CHEMBL2029369)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C31H29NO3/c1-34-30(33)27-16-15-26(35-20-25-14-12-22-7-5-6-10-29(22)32-25)18-28(27)31(23-8-3-2-4-9-23)19-21-11-13-24(31)17-21/h2-10,12,14-16,18,21,24H,11,13,17,19-20H2,1H3/t21-,24-,31-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383879
PNG
(CHEMBL2031645)
Show SMILES Nc1nnc(o1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C31H28N4O2/c32-30-35-34-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)33-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H2,32,35)/t20-,23-,31-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383885
PNG
(CHEMBL2031437)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1cccc(F)c1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C31H28FNO3/c1-35-30(34)27-14-13-26(36-19-25-12-10-21-5-2-3-8-29(21)33-25)17-28(27)31(18-20-9-11-23(31)15-20)22-6-4-7-24(32)16-22/h2-8,10,12-14,16-17,20,23H,9,11,15,18-19H2,1H3/t20-,23-,31-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383913
PNG
(CHEMBL2031654)
Show SMILES CCn1nnc(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:32:25:29.28:31,THB:24:25:29.28:31|
Show InChI InChI=1S/C32H31N5O/c1-2-37-35-31(34-36-37)28-17-16-27(38-21-26-15-13-23-8-6-7-11-30(23)33-26)19-29(28)32(24-9-4-3-5-10-24)20-22-12-14-25(32)18-22/h3-11,13,15-17,19,22,25H,2,12,14,18,20-21H2,1H3/t22-,25-,32-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383915
PNG
(CHEMBL2031656)
Show SMILES FC(F)n1nnc(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:33:26:30.29:32,THB:25:26:30.29:32|
Show InChI InChI=1S/C31H27F2N5O/c32-30(33)38-36-29(35-37-38)26-15-14-25(39-19-24-13-11-21-6-4-5-9-28(21)34-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23,30H,10,12,16,18-19H2/t20-,23-,31-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383878
PNG
(CHEMBL2031441)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1cccc(OC)c1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C32H31NO4/c1-35-26-8-5-7-23(17-26)32(19-21-10-12-24(32)16-21)29-18-27(14-15-28(29)31(34)36-2)37-20-25-13-11-22-6-3-4-9-30(22)33-25/h3-9,11,13-15,17-18,21,24H,10,12,16,19-20H2,1-2H3/t21-,24-,32-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383905
PNG
(CHEMBL2031646)
Show SMILES O=c1[nH]nc(o1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C31H27N3O3/c35-30-34-33-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,34,35)/t20-,23-,31-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383882
PNG
(CHEMBL2031661)
Show SMILES CC1CC(C1)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1-c1n[nH]c(=O)o1 |(23.36,-10.77,;24.71,-11.55,;26.19,-11.15,;26.59,-12.64,;25.1,-13.03,;26.56,-14.18,;25.21,-14.91,;25.17,-16.45,;26.49,-17.25,;27.84,-16.5,;27.87,-14.97,;27.91,-11.84,;27.87,-10.3,;29.18,-9.5,;29.14,-7.96,;30.46,-7.16,;31.81,-7.89,;31.84,-9.44,;33.19,-10.17,;34.51,-9.37,;35.86,-10.11,;37.18,-9.3,;37.13,-7.75,;35.78,-7.02,;34.47,-7.82,;33.12,-7.09,;30.54,-10.24,;30.57,-11.78,;29.25,-12.58,;30.01,-13.91,;31.55,-13.84,;32.09,-15.29,;30.88,-16.25,;30.95,-17.79,;29.6,-15.39,)|
Show InChI InChI=1S/C29H25N3O3/c1-19-16-29(17-19,21-8-3-2-4-9-21)25-15-23(13-14-24(25)27-31-32-28(33)35-27)34-18-22-12-11-20-7-5-6-10-26(20)30-22/h2-15,19H,16-18H2,1H3,(H,32,33)
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079775
PNG
(17-Ethyl-1,14-dihydroxy-12-{2-[4-(2-hydroxy-2-naph...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2ccc3ccccc3c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C55H79NO13/c1-10-38-24-32(2)23-33(3)25-48(65-8)51-49(66-9)27-35(5)55(63,69-51)52(60)53(61)56-22-14-13-17-42(56)54(62)68-50(36(6)43(57)30-44(38)58)34(4)26-37-18-21-46(47(28-37)64-7)67-31-45(59)41-20-19-39-15-11-12-16-40(39)29-41/h11-12,15-16,19-20,24,26,29,33,35-38,42-43,45-51,57,59,63H,10,13-14,17-18,21-23,25,27-28,30-31H2,1-9H3/b32-24+,34-26+/t33-,35+,36+,37?,38+,42-,43+,45+,46+,47+,48-,49-,50+,51+,55+/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383912
PNG
(CHEMBL2031653)
Show SMILES Cn1nnc(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C31H29N5O/c1-36-34-30(33-35-36)27-16-15-26(37-20-25-14-12-22-7-5-6-10-29(22)32-25)18-28(27)31(23-8-3-2-4-9-23)19-21-11-13-24(31)17-21/h2-10,12,14-16,18,21,24H,11,13,17,19-20H2,1H3/t21-,24-,31-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383908
PNG
(CHEMBL2031649)
Show SMILES C(Oc1ccc(-c2nnco2)c(c1)[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1)c1ccc2ccccc2n1 |r,TLB:20:13:17.16:19,THB:11:13:17.16:19|
Show InChI InChI=1S/C31H27N3O2/c1-2-7-23(8-3-1)31(18-21-10-12-24(31)16-21)28-17-26(14-15-27(28)30-34-32-20-36-30)35-19-25-13-11-22-6-4-5-9-29(22)33-25/h1-9,11,13-15,17,20-21,24H,10,12,16,18-19H2/t21-,24-,31-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383911
PNG
(CHEMBL2031652)
Show SMILES C(Oc1ccc(-c2nnn[nH]2)c(c1)[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1)c1ccc2ccccc2n1 |r,TLB:20:13:17.16:19,THB:11:13:17.16:19|
Show InChI InChI=1S/C30H27N5O/c1-2-7-22(8-3-1)30(18-20-10-12-23(30)16-20)27-17-25(14-15-26(27)29-32-34-35-33-29)36-19-24-13-11-21-6-4-5-9-28(21)31-24/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,32,33,34,35)/t20-,23-,30-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383894
PNG
(CHEMBL2031448)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(CC(C)(C)C)c1ccccc1
Show InChI InChI=1S/C30H31NO3/c1-30(2,3)19-27(21-10-6-5-7-11-21)26-18-24(16-17-25(26)29(32)33-4)34-20-23-15-14-22-12-8-9-13-28(22)31-23/h5-18,27H,19-20H2,1-4H3
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383899
PNG
(CHEMBL2031453)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(CC(C)C1)c1ccccc1 |(25.11,-1.4,;24.46,-.01,;22.93,.12,;22.04,-1.14,;22.28,1.52,;23.59,2.31,;23.56,3.85,;22.2,4.59,;22.17,6.13,;23.48,6.94,;24.83,6.2,;24.87,4.66,;26.22,3.92,;27.53,4.72,;28.89,3.99,;30.2,4.79,;30.16,6.35,;28.8,7.08,;27.49,6.27,;26.14,7,;20.89,3.79,;20.93,2.26,;19.61,1.45,;19.21,2.93,;17.72,2.53,;16.39,3.29,;18.13,1.04,;19.59,-.09,;18.24,-.83,;18.21,-2.36,;19.52,-3.16,;20.87,-2.41,;20.9,-.87,)|
Show InChI InChI=1S/C29H27NO3/c1-20-17-29(18-20,22-9-4-3-5-10-22)26-16-24(14-15-25(26)28(31)32-2)33-19-23-13-12-21-8-6-7-11-27(21)30-23/h3-16,20H,17-19H2,1-2H3
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383888
PNG
(CHEMBL2031442)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1cc(F)cc(F)c1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C31H27F2NO3/c1-36-30(35)27-11-10-26(37-18-25-9-7-20-4-2-3-5-29(20)34-25)16-28(27)31(17-19-6-8-21(31)12-19)22-13-23(32)15-24(33)14-22/h2-5,7,9-11,13-16,19,21H,6,8,12,17-18H2,1H3/t19-,21-,31+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383889
PNG
(CHEMBL2031443)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1cc(C)cc(C)c1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C33H33NO3/c1-21-14-22(2)16-26(15-21)33(19-23-8-10-25(33)17-23)30-18-28(12-13-29(30)32(35)36-3)37-20-27-11-9-24-6-4-5-7-31(24)34-27/h4-7,9,11-16,18,23,25H,8,10,17,19-20H2,1-3H3/t23-,25-,33+/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383919
PNG
(CHEMBL2031660)
Show SMILES CC1(C)CC(C1)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1-c1n[nH]c(=O)o1
Show InChI InChI=1S/C30H27N3O3/c1-29(2)18-30(19-29,21-9-4-3-5-10-21)25-16-23(14-15-24(25)27-32-33-28(34)36-27)35-17-22-13-12-20-8-6-7-11-26(20)31-22/h3-16H,17-19H2,1-2H3,(H,33,34)
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079784
PNG
(12-{2-[4-(2-Benzo[b]thiophen-2-yl-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2cc3ccccc3s2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C53H77NO13S/c1-10-36-22-30(2)21-31(3)23-44(63-8)49-45(64-9)25-33(5)53(61,67-49)50(58)51(59)54-20-14-13-16-38(54)52(60)66-48(34(6)39(55)28-40(36)56)32(4)24-35-18-19-42(43(26-35)62-7)65-29-41(57)47-27-37-15-11-12-17-46(37)68-47/h11-12,15,17,22,24,27,31,33-36,38-39,41-45,48-49,55,57,61H,10,13-14,16,18-21,23,25-26,28-29H2,1-9H3/b30-22+,32-24+/t31-,33+,34+,35?,36+,38-,39+,41+,42+,43+,44-,45-,48+,49+,53+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383884
PNG
(CHEMBL2031436)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1F |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C31H28FNO3/c1-35-30(34)25-15-14-24(36-19-23-13-11-21-6-2-5-9-29(21)33-23)17-27(25)31(18-20-10-12-22(31)16-20)26-7-3-4-8-28(26)32/h2-9,11,13-15,17,20,22H,10,12,16,18-19H2,1H3/t20-,22-,31+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079783
PNG
(12-{2-[4-(2-Benzo[b]thiophen-2-yl-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2cc3ccccc3s2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C53H77NO13S/c1-10-36-22-30(2)21-31(3)23-44(63-8)49-45(64-9)25-33(5)53(61,67-49)50(58)51(59)54-20-14-13-16-38(54)52(60)66-48(34(6)39(55)28-40(36)56)32(4)24-35-18-19-42(43(26-35)62-7)65-29-41(57)47-27-37-15-11-12-17-46(37)68-47/h11-12,15,17,22,24,27,31,33-36,38-39,41-45,48-49,55,57,61H,10,13-14,16,18-21,23,25-26,28-29H2,1-9H3/b30-22+,32-24+/t31-,33+,34+,35?,36+,38-,39+,41-,42+,43+,44-,45-,48+,49+,53+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079776
PNG
(17-Ethyl-1,14-dihydroxy-12-(2-{4-[2-hydroxy-2-(3-t...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2cccc(c2)C(F)(F)F)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C52H76F3NO13/c1-10-35-21-29(2)20-30(3)22-44(65-8)47-45(66-9)24-32(5)51(63,69-47)48(60)49(61)56-19-12-11-16-38(56)50(62)68-46(33(6)39(57)27-40(35)58)31(4)23-34-17-18-42(43(25-34)64-7)67-28-41(59)36-14-13-15-37(26-36)52(53,54)55/h13-15,21,23,26,30,32-35,38-39,41-47,57,59,63H,10-12,16-20,22,24-25,27-28H2,1-9H3/b29-21+,31-23+/t30-,32+,33+,34?,35+,38-,39+,41+,42+,43+,44-,45-,46+,47+,51+/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383907
PNG
(CHEMBL2031648)
Show SMILES Cc1nnc(o1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C32H29N3O2/c1-21-34-35-31(37-21)28-16-15-27(36-20-26-14-12-23-7-5-6-10-30(23)33-26)18-29(28)32(24-8-3-2-4-9-24)19-22-11-13-25(32)17-22/h2-10,12,14-16,18,22,25H,11,13,17,19-20H2,1H3/t22-,25-,32-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383901
PNG
(CHEMBL2031455)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(CC(C)(C)C1)c1ccccc1
Show InChI InChI=1S/C30H29NO3/c1-29(2)19-30(20-29,22-10-5-4-6-11-22)26-17-24(15-16-25(26)28(32)33-3)34-18-23-14-13-21-9-7-8-12-27(21)31-23/h4-17H,18-20H2,1-3H3
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n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383909
PNG
(CHEMBL2031650)
Show SMILES C(Oc1ccc(-c2ncon2)c(c1)[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1)c1ccc2ccccc2n1 |r,TLB:20:13:17.16:19,THB:11:13:17.16:19|
Show InChI InChI=1S/C31H27N3O2/c1-2-7-23(8-3-1)31(18-21-10-12-24(31)16-21)28-17-26(14-15-27(28)30-32-20-36-34-30)35-19-25-13-11-22-6-4-5-9-29(22)33-25/h1-9,11,13-15,17,20-21,24H,10,12,16,18-19H2/t21-,24-,31-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383893
PNG
(CHEMBL2031447)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C29H29NO3/c1-29(2,3)27(21-11-6-5-7-12-21)25-18-23(16-17-24(25)28(31)32-4)33-19-22-15-14-20-10-8-9-13-26(20)30-22/h5-18,27H,19H2,1-4H3
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n/an/a 5.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383886
PNG
(CHEMBL2031439)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1cccc(C)c1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C32H31NO3/c1-21-6-5-8-24(16-21)32(19-22-10-12-25(32)17-22)29-18-27(14-15-28(29)31(34)35-2)36-20-26-13-11-23-7-3-4-9-30(23)33-26/h3-9,11,13-16,18,22,25H,10,12,17,19-20H2,1-2H3/t22-,25-,32-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383895
PNG
(CHEMBL2031449)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(C2CCC1CC2)c1ccccc1 |TLB:21:22:24.25:27.28,THB:29:22:24.25:27.28|
Show InChI InChI=1S/C31H29NO3/c1-34-30(33)27-18-17-26(35-20-25-16-11-21-7-5-6-10-29(21)32-25)19-28(27)31(22-8-3-2-4-9-22)23-12-13-24(31)15-14-23/h2-11,16-19,23-24H,12-15,20H2,1H3
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n/an/a 5.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383902
PNG
(CHEMBL2031456)
Show SMILES O=C(Nc1cccnc1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:34:27:31.30:33,THB:26:27:31.30:33|
Show InChI InChI=1S/C35H31N3O2/c39-34(38-28-10-6-18-36-22-28)31-17-16-30(40-23-29-15-13-25-7-4-5-11-33(25)37-29)20-32(31)35(26-8-2-1-3-9-26)21-24-12-14-27(35)19-24/h1-11,13,15-18,20,22,24,27H,12,14,19,21,23H2,(H,38,39)/t24-,27-,35-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079782
PNG
(17-Ethyl-1,14-dihydroxy-12-(2-{4-[2-hydroxy-2-(3-t...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2cccc(c2)C(F)(F)F)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C52H76F3NO13/c1-10-35-21-29(2)20-30(3)22-44(65-8)47-45(66-9)24-32(5)51(63,69-47)48(60)49(61)56-19-12-11-16-38(56)50(62)68-46(33(6)39(57)27-40(35)58)31(4)23-34-17-18-42(43(25-34)64-7)67-28-41(59)36-14-13-15-37(26-36)52(53,54)55/h13-15,21,23,26,30,32-35,38-39,41-47,57,59,63H,10-12,16-20,22,24-25,27-28H2,1-9H3/b29-21+,31-23+/t30-,32+,33+,34?,35+,38-,39+,41-,42+,43+,44-,45-,46+,47+,51+/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383904
PNG
(CHEMBL2031459)
Show SMILES Cc1noc(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:31:24:28.27:30,THB:23:24:28.27:30|
Show InChI InChI=1S/C32H29N3O2/c1-21-33-31(37-35-21)28-16-15-27(36-20-26-14-12-23-7-5-6-10-30(23)34-26)18-29(28)32(24-8-3-2-4-9-24)19-22-11-13-25(32)17-22/h2-10,12,14-16,18,22,25H,11,13,17,19-20H2,1H3/t22-,25-,32-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383903
PNG
(CHEMBL2031458)
Show SMILES O=C(N1CCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:32:25:29.28:31,THB:24:25:29.28:31|
Show InChI InChI=1S/C34H34N2O2/c37-33(36-18-6-7-19-36)30-17-16-29(38-23-28-15-13-25-8-4-5-11-32(25)35-28)21-31(30)34(26-9-2-1-3-10-26)22-24-12-14-27(34)20-24/h1-5,8-11,13,15-17,21,24,27H,6-7,12,14,18-20,22-23H2/t24-,27-,34-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079778
PNG
(12-(2-{4-[2-(3,4-Difluoro-phenyl)-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2ccc(F)c(F)c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C51H75F2NO13/c1-10-34-20-28(2)19-29(3)21-44(63-8)47-45(64-9)23-31(5)51(61,67-47)48(58)49(59)54-18-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)22-33-14-17-42(43(24-33)62-7)65-27-41(57)35-15-16-36(52)37(53)25-35/h15-16,20,22,25,29,31-34,38-39,41-47,55,57,61H,10-14,17-19,21,23-24,26-27H2,1-9H3/b28-20+,30-22+/t29-,31+,32+,33?,34+,38-,39+,41+,42+,43+,44-,45-,46+,47+,51+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079779
PNG
(17-Ethyl-1,14-dihydroxy-12-{2-[4-(2-hydroxy-2-naph...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2ccc3ccccc3c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C55H79NO13/c1-10-38-24-32(2)23-33(3)25-48(65-8)51-49(66-9)27-35(5)55(63,69-51)52(60)53(61)56-22-14-13-17-42(56)54(62)68-50(36(6)43(57)30-44(38)58)34(4)26-37-18-21-46(47(28-37)64-7)67-31-45(59)41-20-19-39-15-11-12-16-40(39)29-41/h11-12,15-16,19-20,24,26,29,33,35-38,42-43,45-51,57,59,63H,10,13-14,17-18,21-23,25,27-28,30-31H2,1-9H3/b32-24+,34-26+/t33-,35+,36+,37?,38+,42-,43+,45-,46+,47+,48-,49-,50+,51+,55+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383887
PNG
(CHEMBL2031440)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1cccc(c1)C(F)(F)F |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C32H28F3NO3/c1-38-30(37)27-14-13-26(39-19-25-12-10-21-5-2-3-8-29(21)36-25)17-28(27)31(18-20-9-11-23(31)15-20)22-6-4-7-24(16-22)32(33,34)35/h2-8,10,12-14,16-17,20,23H,9,11,15,18-19H2,1H3/t20-,23-,31-/m0/s1
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n/an/a 7.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079780
PNG
(12-(2-{4-[2-(3,5-Dimethyl-phenyl)-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2cc(C)cc(C)c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C53H81NO13/c1-12-38-21-30(2)20-33(5)24-46(63-10)49-47(64-11)26-35(7)53(61,67-49)50(58)51(59)54-18-14-13-15-40(54)52(60)66-48(36(8)41(55)28-42(38)56)34(6)25-37-16-17-44(45(27-37)62-9)65-29-43(57)39-22-31(3)19-32(4)23-39/h19,21-23,25,33,35-38,40-41,43-49,55,57,61H,12-18,20,24,26-29H2,1-11H3/b30-21+,34-25+/t33-,35+,36+,37?,38+,40-,41+,43+,44+,45+,46-,47-,48+,49+,53+/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383897
PNG
(CHEMBL2031451)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C29H27NO3/c1-32-28(31)25-16-15-24(33-20-23-14-13-21-9-5-6-12-27(21)30-23)19-26(25)29(17-7-8-18-29)22-10-3-2-4-11-22/h2-6,9-16,19H,7-8,17-18,20H2,1H3
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n/an/a 8.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079781
PNG
(12-(2-{4-[2-(3,4-Difluoro-phenyl)-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2ccc(F)c(F)c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C51H75F2NO13/c1-10-34-20-28(2)19-29(3)21-44(63-8)47-45(64-9)23-31(5)51(61,67-47)48(58)49(59)54-18-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)22-33-14-17-42(43(24-33)62-7)65-27-41(57)35-15-16-36(52)37(53)25-35/h15-16,20,22,25,29,31-34,38-39,41-47,55,57,61H,10-14,17-19,21,23-24,26-27H2,1-9H3/b28-20+,30-22+/t29-,31+,32+,33?,34+,38-,39+,41-,42+,43+,44-,45-,46+,47+,51+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079774
PNG
(12-(2-{4-[2-(3,5-Dimethyl-phenyl)-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2cc(C)cc(C)c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C53H81NO13/c1-12-38-21-30(2)20-33(5)24-46(63-10)49-47(64-11)26-35(7)53(61,67-49)50(58)51(59)54-18-14-13-15-40(54)52(60)66-48(36(8)41(55)28-42(38)56)34(6)25-37-16-17-44(45(27-37)62-9)65-29-43(57)39-22-31(3)19-32(4)23-39/h19,21-23,25,33,35-38,40-41,43-49,55,57,61H,12-18,20,24,26-29H2,1-11H3/b30-21+,34-25+/t33-,35+,36+,37?,38+,40-,41+,43-,44+,45+,46-,47-,48+,49+,53+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383880
PNG
(CHEMBL2031438)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccc(F)cc1 |r,TLB:29:22:26.25:28,THB:21:22:26.25:28|
Show InChI InChI=1S/C31H28FNO3/c1-35-30(34)27-15-14-26(36-19-25-13-7-21-4-2-3-5-29(21)33-25)17-28(27)31(18-20-6-8-23(31)16-20)22-9-11-24(32)12-10-22/h2-5,7,9-15,17,20,23H,6,8,16,18-19H2,1H3/t20-,23-,31-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383896
PNG
(CHEMBL2031450)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C30H29NO3/c1-33-29(32)26-17-16-25(34-21-24-15-14-22-10-6-7-13-28(22)31-24)20-27(26)30(18-8-3-9-19-30)23-11-4-2-5-12-23/h2,4-7,10-17,20H,3,8-9,18-19,21H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha


(Homo sapiens (Human))
BDBM50079777
PNG
((E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-All...)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:39|
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31?,32-,33+,34+,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383892
PNG
(CHEMBL2031446)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C31H31NO3/c1-34-31(33)27-19-18-26(35-21-25-17-16-22-10-8-9-15-29(22)32-25)20-28(27)30(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,8-12,15-20,24,30H,3,6-7,13-14,21H2,1H3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383898
PNG
(CHEMBL2031452)
Show SMILES COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(CCC1)c1ccccc1
Show InChI InChI=1S/C28H25NO3/c1-31-27(30)24-15-14-23(32-19-22-13-12-20-8-5-6-11-26(20)29-22)18-25(24)28(16-7-17-28)21-9-3-2-4-10-21/h2-6,8-15,18H,7,16-17,19H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))
BDBM50383881
PNG
(CHEMBL2031457)
Show SMILES O=C(NC1CCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@@]1(C[C@H]2CC[C@H]1C2)c1ccccc1 |r,TLB:33:26:30.29:32,THB:25:26:30.29:32|
Show InChI InChI=1S/C35H36N2O2/c38-34(37-28-11-5-6-12-28)31-19-18-30(39-23-29-17-15-25-8-4-7-13-33(25)36-29)21-32(31)35(26-9-2-1-3-10-26)22-24-14-16-27(35)20-24/h1-4,7-10,13,15,17-19,21,24,27-28H,5-6,11-12,14,16,20,22-23H2,(H,37,38)/t24-,27-,35-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells


Bioorg Med Chem Lett 22: 4133-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.064
BindingDB Entry DOI: 10.7270/Q2348MCB
More data for this
Ligand-Target Pair
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