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PubMed code 8164257

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))
BDBM50029577
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O4S/c1-3-32(36(40)41)42-18-17-31-35-34-29(19-23(2)44-35)33(16-15-30(34)39(31)21-24-9-12-27(37)13-10-24)43-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25/h4-16,20,23,32H,3,17-19,21-22H2,1-2H3,(H,40,41)
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n/an/a 8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041156
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C35H33ClN2O4S/c1-22-18-29-32(42-21-28-13-10-26(19-37-28)25-6-4-3-5-7-25)15-14-30-33(29)34(43-22)31(16-17-41-23(2)35(39)40)38(30)20-24-8-11-27(36)12-9-24/h3-15,19,22-23H,16-18,20-21H2,1-2H3,(H,39,40)
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n/an/a 20n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041160
PNG
(CHEMBL16285 | N-(2-{2-[1-(4-Chloro-benzyl)-4-methy...)
Show SMILES CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C37H38ClN3O5S2/c1-4-33(37(42)40-48(3,43)44)45-19-18-32-36-35-30(20-24(2)47-36)34(17-16-31(35)41(32)22-25-10-13-28(38)14-11-25)46-23-29-15-12-27(21-39-29)26-8-6-5-7-9-26/h5-17,21,24,33H,4,18-20,22-23H2,1-3H3,(H,40,42)
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n/an/a 20n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041173
PNG
(CHEMBL277746 | N-(2-{2-[1-(4-Chloro-benzyl)-4-meth...)
Show SMILES CC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C36H36ClN3O5S2/c1-23-19-30-33(45-22-29-14-11-27(20-38-29)26-7-5-4-6-8-26)16-15-31-34(30)35(46-23)32(40(31)21-25-9-12-28(37)13-10-25)17-18-44-24(2)36(41)39-47(3,42)43/h4-16,20,23-24H,17-19,21-22H2,1-3H3,(H,39,41)
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n/an/a 22n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041171
PNG
((R)-2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-py...)
Show SMILES CC[C@@H](CSCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O3S2/c1-3-25(36(40)41)21-43-22-32-35-34-30(17-23(2)44-35)33(16-15-31(34)39(32)19-24-9-12-28(37)13-10-24)42-20-29-14-11-27(18-38-29)26-7-5-4-6-8-26/h4-16,18,23,25H,3,17,19-22H2,1-2H3,(H,40,41)/t23?,25-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041154
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CCOC(C)(C)C(O)=O)c(S1)c23
Show InChI InChI=1S/C36H35ClN2O4S/c1-23-19-29-32(42-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-33(29)34(44-23)31(17-18-43-36(2,3)35(40)41)39(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,40,41)
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n/an/a 50n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041162
PNG
(3-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyridi...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CSCCC(O)=O)c(S1)c23
Show InChI InChI=1S/C34H31ClN2O3S2/c1-22-17-28-31(40-20-27-12-9-25(18-36-27)24-5-3-2-4-6-24)14-13-29-33(28)34(42-22)30(21-41-16-15-32(38)39)37(29)19-23-7-10-26(35)11-8-23/h2-14,18,22H,15-17,19-21H2,1H3,(H,38,39)
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n/an/a 55n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041169
PNG
(1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyridin-2...)
Show SMILES CC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)c1nnn[nH]1
Show InChI InChI=1S/C35H33ClN6O2S/c1-22-18-29-32(44-21-28-13-10-26(19-37-28)25-6-4-3-5-7-25)15-14-30-33(29)34(45-22)31(16-17-43-23(2)35-38-40-41-39-35)42(30)20-24-8-11-27(36)12-9-24/h3-15,19,22-23H,16-18,20-21H2,1-2H3,(H,38,39,40,41)
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n/an/a 60n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested against 5-lipoxygenase


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041165
PNG
(3-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyridi...)
Show SMILES CC(CC(O)=O)SCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23
Show InChI InChI=1S/C35H33ClN2O3S2/c1-22(17-33(39)40)42-21-31-35-34-29(16-23(2)43-35)32(15-14-30(34)38(31)19-24-8-11-27(36)12-9-24)41-20-28-13-10-26(18-37-28)25-6-4-3-5-7-25/h3-15,18,22-23H,16-17,19-21H2,1-2H3,(H,39,40)
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n/an/a 70n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041161
PNG
(1-(4-Chloro-benzyl)-2-[2,2-dimethyl-3-(1H-tetrazol...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)Cc4nnn[nH]4)c(S1)c23
Show InChI InChI=1S/C36H35ClN6OS/c1-23-17-29-32(44-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-9-12-27(37)13-10-24/h4-16,20,23H,17-19,21-22H2,1-3H3,(H,39,40,41,42)
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n/an/a 75n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for activity against 5-Lipoxygenase (5-LO)


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041168
PNG
(3-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(CCOCCC(O)=O)c(S1)c23
Show InChI InChI=1S/C35H33ClN2O4S/c1-23-19-29-32(42-22-28-12-9-26(20-37-28)25-5-3-2-4-6-25)14-13-30-34(29)35(43-23)31(15-17-41-18-16-33(39)40)38(30)21-24-7-10-27(36)11-8-24/h2-14,20,23H,15-19,21-22H2,1H3,(H,39,40)
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n/an/a 105n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041170
PNG
((S)-2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-py...)
Show SMILES CC[C@H](CSCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O3S2/c1-3-25(36(40)41)21-43-22-32-35-34-30(17-23(2)44-35)33(16-15-31(34)39(32)19-24-9-12-28(37)13-10-24)42-20-29-14-11-27(18-38-29)26-7-5-4-6-8-26/h4-16,18,23,25H,3,17,19-22H2,1-2H3,(H,40,41)/t23?,25-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50029577
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CCC(OCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H35ClN2O4S/c1-3-32(36(40)41)42-18-17-31-35-34-29(19-23(2)44-35)33(16-15-30(34)39(31)21-24-9-12-27(37)13-10-24)43-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25/h4-16,20,23,32H,3,17-19,21-22H2,1-2H3,(H,40,41)
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n/an/a 150n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041164
PNG
(3-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyridi...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)-c3ccccc3)ccc3n(Cc4ccc(Cl)cc4)c(COCCC(O)=O)c(S1)c23
Show InChI InChI=1S/C34H31ClN2O4S/c1-22-17-28-31(41-20-27-12-9-25(18-36-27)24-5-3-2-4-6-24)14-13-29-33(28)34(42-22)30(21-40-16-15-32(38)39)37(29)19-23-7-10-26(35)11-8-23/h2-14,18,22H,15-17,19-21H2,1H3,(H,38,39)
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n/an/a 250n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041155
PNG
(2-({2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-py...)
Show SMILES CC(N(C)C(=O)Cc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C36H34ClN3O4S/c1-22-17-29-32(44-21-28-14-11-26(19-38-28)25-7-5-4-6-8-25)16-15-30-34(29)35(45-22)31(18-33(41)39(3)23(2)36(42)43)40(30)20-24-9-12-27(37)13-10-24/h4-16,19,22-23H,17-18,20-21H2,1-3H3,(H,42,43)
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n/an/a 300n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041159
PNG
(2-(Acetyl-{2-[1-(4-chloro-benzyl)-4-methyl-6-(5-ph...)
Show SMILES CC(N(CCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(C)=O)C(O)=O
Show InChI InChI=1S/C37H36ClN3O4S/c1-23-19-31-34(45-22-30-14-11-28(20-39-30)27-7-5-4-6-8-27)16-15-32-35(31)36(46-23)33(17-18-40(25(3)42)24(2)37(43)44)41(32)21-26-9-12-29(38)13-10-26/h4-16,20,23-24H,17-19,21-22H2,1-3H3,(H,43,44)
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n/an/a 900n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for activity against 5-lipoxygenase


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50041172
PNG
(2-{2-[1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyr...)
Show SMILES CC(NCCc1c2SC(C)Cc3c(OCc4ccc(cn4)-c4ccccc4)ccc(n1Cc1ccc(Cl)cc1)c23)C(O)=O
Show InChI InChI=1S/C35H34ClN3O3S/c1-22-18-29-32(42-21-28-13-10-26(19-38-28)25-6-4-3-5-7-25)15-14-30-33(29)34(43-22)31(16-17-37-23(2)35(40)41)39(30)20-24-8-11-27(36)12-9-24/h3-15,19,22-23,37H,16-18,20-21H2,1-2H3,(H,40,41)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human 5-Lipoxygenase.


J Med Chem 37: 1153-64 (1994)


Article DOI: 10.1021/jm00034a013
BindingDB Entry DOI: 10.7270/Q2PV6JF5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%