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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50005479   
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)
BDBM50029464
PNG
(5-(2-Carboxy-ethyl)-6-[3-(5-ethyl-4'-fluoro-2-hydr...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc2c(oc3ccc(cc3c2=O)C(O)=O)c1CCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
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0.470n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037391
PNG
(5-{2-(2-Carboxy-ethyl)-3-[6-(4-oxo-8-propyl-chroma...)
Show SMILES CCCc1c(OCCCCCCc2cccc(OCCCCC(O)=O)c2CCC(O)=O)ccc2C(=O)CCOc12
Show InChI InChI=1S/C32H42O8/c1-2-10-26-29(17-15-25-27(33)19-22-40-32(25)26)39-20-7-4-3-5-11-23-12-9-13-28(24(23)16-18-31(36)37)38-21-8-6-14-30(34)35/h9,12-13,15,17H,2-8,10-11,14,16,18-22H2,1H3,(H,34,35)(H,36,37)
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037390
PNG
(3-{(S)-2-(2-Carboxy-ethyl)-7-[3-(2-cyclopropylmeth...)
Show SMILES CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2CC[C@@H](CCC(O)=O)Oc12
Show InChI InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)/t22-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50001609
PNG
(8-Benzyloxy-4-[(methyl-phenethyl-carbamoyl)-methyl...)
Show SMILES CN(CCc1ccccc1)C(=O)Cc1cc(cc2c(OCc3ccccc3)cccc12)C(O)=O
Show InChI InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037382
PNG
(5-{2-(2-Carboxy-ethyl)-3-[(E)-6-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(\C=C\CCCCOc2cccc(OCCCCC(O)=O)c2CCC(O)=O)cc1
Show InChI InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037376
PNG
(3-[6-((E)-2-Carboxy-vinyl)-5-(4-phenyl-butoxy)-pyr...)
Show SMILES OC(=O)\C=C\c1nc(CSCc2cccc(c2)C(O)=O)ccc1OCCCCc1ccccc1
Show InChI InChI=1S/C27H27NO5S/c29-26(30)15-13-24-25(33-16-5-4-9-20-7-2-1-3-8-20)14-12-23(28-24)19-34-18-21-10-6-11-22(17-21)27(31)32/h1-3,6-8,10-15,17H,4-5,9,16,18-19H2,(H,29,30)(H,31,32)/b15-13+
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4.80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037389
PNG
(4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3ccc(cc3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO6S/c1-38-28-16-11-24(12-17-28)8-6-4-2-3-5-7-21-39-30-19-15-27(33-29(30)18-20-31(34)35)23-40-22-25-9-13-26(14-10-25)32(36)37/h9-20H,2-8,21-23H2,1H3,(H,34,35)(H,36,37)/b20-18+
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5.70n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037385
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
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7.10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037386
PNG
(3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-oct...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2CCC(O)=O)cc1
Show InChI InChI=1S/C32H39NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-16,18,21H,2-7,9,17,19-20,22-23H2,1H3,(H,34,35)(H,36,37)
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8n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037381
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[4-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-15,17H,2-3,5,16,18-19H2,1H3,(H,30,31)(H,32,33)/b15-13+
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9.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037387
PNG
(3-[6-((E)-2-Carboxy-vinyl)-5-(8-phenyl-octyloxy)-p...)
Show SMILES OC(=O)\C=C\c1nc(CSCc2cccc(c2)C(O)=O)ccc1OCCCCCCCCc1ccccc1
Show InChI InChI=1S/C31H35NO5S/c33-30(34)19-17-28-29(37-20-9-4-2-1-3-6-11-24-12-7-5-8-13-24)18-16-27(32-28)23-38-22-25-14-10-15-26(21-25)31(35)36/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22-23H2,(H,33,34)(H,35,36)/b19-17+
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15.4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037379
PNG
(3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-but...)
Show SMILES COc1ccc(CCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2CCC(O)=O)cc1
Show InChI InChI=1S/C28H31NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-12,14,17H,2-3,5,13,15-16,18-19H2,1H3,(H,30,31)(H,32,33)
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28n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037378
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)Cc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO8S/c1-40-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-41-30-18-14-27(33-29(30)17-19-31(34)35)23-42(38,39)22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
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53n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037384
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C31H35NO6S/c1-37-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-38-29-18-14-25(32-28(29)17-19-30(33)34)22-39-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+
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80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037388
PNG
(2-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3ccccc3C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO6S/c1-38-27-16-13-24(14-17-27)10-6-4-2-3-5-9-21-39-30-19-15-26(33-29(30)18-20-31(34)35)23-40-22-25-11-7-8-12-28(25)32(36)37/h7-8,11-20H,2-6,9-10,21-23H2,1H3,(H,34,35)(H,36,37)/b20-18+
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112n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037380
PNG
(4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CS(=O)Cc3ccc(cc3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO7S/c1-39-28-16-11-24(12-17-28)8-6-4-2-3-5-7-21-40-30-19-15-27(33-29(30)18-20-31(34)35)23-41(38)22-25-9-13-26(14-10-25)32(36)37/h9-20H,2-8,21-23H2,1H3,(H,34,35)(H,36,37)/b20-18+
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161n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037377
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(c3)C(O)=O)nc2C=CC(O)=O)cc1
Show InChI InChI=1S/C31H35NO7S/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32-28(29)17-19-30(33)34)22-40(37)27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)
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167n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037383
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CS(=O)Cc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO7S/c1-39-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-40-30-18-14-27(33-29(30)17-19-31(34)35)23-41(38)22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
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240n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50001611
PNG
((E)-3-{3-(2-Carboxy-ethyl)-4-[6-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(\C=C\CCCCOc2ccc(cc2CCC(O)=O)C(=O)c2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C30H30O7/c1-36-26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound to leukotriene B4 receptor on intact human PMNs by displacing radioligand [3H]-LTB4


J Med Chem 37: 3327-36 (1994)


Article DOI: 10.1021/jm00046a017
BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair