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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50036172   
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
LTB4R


(HUMAN)
BDBM50042149
PNG
(CHEMBL112520 | Lithium; 3-{1-hydroxy-2-[6-(3-hydro...)
Show SMILES CCCCCCCCC(O)\C=C\c1cccc(CC(O)c2cccc(c2)C([O-])=O)n1
Show InChI InChI=1S/C25H33NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30)/p-1/b16-15+
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042153
PNG
(CHEMBL113288 | Lithium; 3-(2-{7-[3-(3-butoxy-pheny...)
Show SMILES CCCCOc1cccc(c1)C(O)\C=C\c1cccc(CC(O)c2cccc(c2)C([O-])=O)n1
Show InChI InChI=1S/C27H29NO5/c1-2-3-15-33-24-12-5-8-20(17-24)25(29)14-13-22-10-6-11-23(28-22)18-26(30)19-7-4-9-21(16-19)27(31)32/h4-14,16-17,25-26,29-30H,2-3,15,18H2,1H3,(H,31,32)/p-1/b14-13+
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3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042150
PNG
(CHEMBL326397 | Lithium; 3-{1-hydroxy-2-[7-(1-hydro...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CC(O)c3cccc(c3)C([O-])=O)nc2c1
Show InChI InChI=1S/C27H33NO4/c1-2-3-4-5-6-7-11-25(29)21-13-12-19-14-15-23(28-24(19)17-21)18-26(30)20-9-8-10-22(16-20)27(31)32/h8-10,12-17,25-26,29-30H,2-7,11,18H2,1H3,(H,31,32)/p-1
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50368705
PNG
(CHEMBL1788228)
Show SMILES CCCCCCCC[C@@H](O)c1ccc2ccc(CCc3cccc(c3)C([O-])=O)nc2c1
Show InChI InChI=1S/C27H33NO3/c1-2-3-4-5-6-7-11-26(29)22-14-13-21-15-17-24(28-25(21)19-22)16-12-20-9-8-10-23(18-20)27(30)31/h8-10,13-15,17-19,26,29H,2-7,11-12,16H2,1H3,(H,30,31)/p-1/t26-/m1/s1
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50n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042148
PNG
(CHEMBL111811 | Lithium; 3-{1-hydroxy-2-[6-(3-hydro...)
Show SMILES CCCCCCCCC(O)CCc1cccc(CC(O)c2cccc(c2)C([O-])=O)n1
Show InChI InChI=1S/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)/p-1
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60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042142
PNG
((R)-Lithium; 3-{2-[7-(1-hydroxy-nonyl)-quinolin-2-...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CCc3cccc(c3)C([O-])=O)nc2c1
Show InChI InChI=1S/C27H33NO3/c1-2-3-4-5-6-7-11-26(29)22-14-13-21-15-17-24(28-25(21)19-22)16-12-20-9-8-10-23(18-20)27(30)31/h8-10,13-15,17-19,26,29H,2-7,11-12,16H2,1H3,(H,30,31)/p-1
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100n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042143
PNG
(3-[7-(1-Hydroxy-nonyl)-quinolin-2-ylmethanesulfiny...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CS(=O)c3cccc(c3)C(O)=O)nc2c1
Show InChI InChI=1S/C26H31NO4S/c1-2-3-4-5-6-7-11-25(28)20-13-12-19-14-15-22(27-24(19)17-20)18-32(31)23-10-8-9-21(16-23)26(29)30/h8-10,12-17,25,28H,2-7,11,18H2,1H3,(H,29,30)
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140n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042151
PNG
(CHEMBL115826 | Lithium; 3-[7-(1-hydroxy-nonyl)-nap...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CS(=O)c3cccc(c3)C([O-])=O)cc2c1
Show InChI InChI=1S/C27H32O4S/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-32(31)25-10-8-9-23(18-25)27(29)30/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30)/p-1
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500n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042146
PNG
(3-[7-(1-Hydroxy-nonyl)-quinolin-2-ylmethylsulfanyl...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CSc3cccc(c3)C(O)=O)nc2c1
Show InChI InChI=1S/C26H31NO3S/c1-2-3-4-5-6-7-11-25(28)20-13-12-19-14-15-22(27-24(19)17-20)18-31-23-10-8-9-21(16-23)26(29)30/h8-10,12-17,25,28H,2-7,11,18H2,1H3,(H,29,30)
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600n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM79408
PNG
((5R)-6-[6-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-...)
Show SMILES CCCCC\C=C/C[C@H](O)\C=C\c1cccc(C[C@H](O)CCCCO)n1
Show InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m0/s1
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700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042145
PNG
(5-Hydroxy-6-[7-(1-hydroxy-nonyl)-quinolin-2-yl]-he...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CC(O)CCCC(O)=O)nc2c1
Show InChI InChI=1S/C24H35NO4/c1-2-3-4-5-6-7-10-23(27)19-13-12-18-14-15-20(25-22(18)16-19)17-21(26)9-8-11-24(28)29/h12-16,21,23,26-27H,2-11,17H2,1H3,(H,28,29)
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900n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042152
PNG
(CHEMBL114454 | Lithium; 3-(2-{6-[3-(3-butoxy-pheny...)
Show SMILES CCCCOc1cccc(c1)C(O)CCc1cccc(CC(O)c2cccc(c2)C([O-])=O)n1
Show InChI InChI=1S/C27H31NO5/c1-2-3-15-33-24-12-5-8-20(17-24)25(29)14-13-22-10-6-11-23(28-22)18-26(30)19-7-4-9-21(16-19)27(31)32/h4-12,16-17,25-26,29-30H,2-3,13-15,18H2,1H3,(H,31,32)/p-1
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1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042141
PNG
(6-[7-(1-Hydroxy-nonyl)-quinolin-2-yl]-hex-5-enoic ...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(\C=C\CCCC(O)=O)nc2c1
Show InChI InChI=1S/C24H33NO3/c1-2-3-4-5-6-9-12-23(26)20-15-14-19-16-17-21(25-22(19)18-20)11-8-7-10-13-24(27)28/h8,11,14-18,23,26H,2-7,9-10,12-13H2,1H3,(H,27,28)/b11-8+
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1.40E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042154
PNG
(6-[7-(1-Hydroxy-nonyl)-quinolin-2-yl]-hexanoic aci...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CCCCCC(O)=O)nc2c1
Show InChI InChI=1S/C24H35NO3/c1-2-3-4-5-6-9-12-23(26)20-15-14-19-16-17-21(25-22(19)18-20)11-8-7-10-13-24(27)28/h14-18,23,26H,2-13H2,1H3,(H,27,28)
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2.80E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042147
PNG
(CHEMBL113401 | Lithium; 3-[7-(1-hydroxy-nonyl)-nap...)
Show SMILES CCCCCCCCC(O)c1ccc2ccc(CSc3cccc(c3)C([O-])=O)cc2c1
Show InChI InChI=1S/C27H32O3S/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-31-25-10-8-9-23(18-25)27(29)30/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30)/p-1
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9.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]- LTB4 binding on human whole cells


J Med Chem 36: 3308-20 (1993)


Article DOI: 10.1021/jm00074a012
BindingDB Entry DOI: 10.7270/Q21R6R4P
More data for this
Ligand-Target Pair