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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50008224   
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
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071637
PNG
(CHEMBL79366 | {1-Dimethylcarbamoyl-3-[2-methoxy-4-...)
Show SMILES COc1cc(ccc1Cc1cn(C(=O)N(C)C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C33H36N4O7S/c1-21-9-5-8-12-30(21)45(41,42)35-31(38)23-14-13-22(29(18-23)43-4)17-24-20-37(33(40)36(2)3)28-16-15-25(19-27(24)28)34-32(39)44-26-10-6-7-11-26/h5,8-9,12-16,18-20,26H,6-7,10-11,17H2,1-4H3,(H,34,39)(H,35,38)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071631
PNG
(CHEMBL79952 | [3-[2-Methoxy-4-(toluene-2-sulfonyla...)
Show SMILES COc1cc(ccc1Cc1cn(C(=O)N(C)c2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C38H38N4O7S/c1-25-11-7-10-16-35(25)50(46,47)40-36(43)27-18-17-26(34(22-27)48-3)21-28-24-42(38(45)41(2)30-12-5-4-6-13-30)33-20-19-29(23-32(28)33)39-37(44)49-31-14-8-9-15-31/h4-7,10-13,16-20,22-24,31H,8-9,14-15,21H2,1-3H3,(H,39,44)(H,40,43)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071633
PNG
(CHEMBL83166 | [3-[2-Methoxy-4-(toluene-2-sulfonyla...)
Show SMILES COc1cc(ccc1Cc1cn(C(=O)N2CCOCC2)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C35H38N4O8S/c1-23-7-3-6-10-32(23)48(43,44)37-33(40)25-12-11-24(31(20-25)45-2)19-26-22-39(35(42)38-15-17-46-18-16-38)30-14-13-27(21-29(26)30)36-34(41)47-28-8-4-5-9-28/h3,6-7,10-14,20-22,28H,4-5,8-9,15-19H2,1-2H3,(H,36,41)(H,37,40)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071632
PNG
(CHEMBL310446 | {1-Diethylcarbamoyl-3-[2-methoxy-4-...)
Show SMILES CCN(CC)C(=O)n1cc(Cc2ccc(cc2OC)C(=O)NS(=O)(=O)c2ccccc2C)c2cc(NC(=O)OC3CCCC3)ccc12
Show InChI InChI=1S/C35H40N4O7S/c1-5-38(6-2)35(42)39-22-26(29-21-27(17-18-30(29)39)36-34(41)46-28-12-8-9-13-28)19-24-15-16-25(20-31(24)45-4)33(40)37-47(43,44)32-14-10-7-11-23(32)3/h7,10-11,14-18,20-22,28H,5-6,8-9,12-13,19H2,1-4H3,(H,36,41)(H,37,40)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071638
PNG
(CHEMBL311868 | {1-Carbamoyl-3-[2-methoxy-4-(toluen...)
Show SMILES COc1cc(ccc1Cc1cn(C(N)=O)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H32N4O7S/c1-19-7-3-6-10-28(19)43(39,40)34-29(36)21-12-11-20(27(16-21)41-2)15-22-18-35(30(32)37)26-14-13-23(17-25(22)26)33-31(38)42-24-8-4-5-9-24/h3,6-7,10-14,16-18,24H,4-5,8-9,15H2,1-2H3,(H2,32,37)(H,33,38)(H,34,36)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071636
PNG
(CHEMBL79479 | {1-(2-Dimethylamino-ethylcarbamoyl)-...)
Show SMILES COc1cc(ccc1Cc1cn(C(=O)NCCN(C)C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C35H41N5O7S/c1-23-9-5-8-12-32(23)48(44,45)38-33(41)25-14-13-24(31(20-25)46-4)19-26-22-40(34(42)36-17-18-39(2)3)30-16-15-27(21-29(26)30)37-35(43)47-28-10-6-7-11-28/h5,8-9,12-16,20-22,28H,6-7,10-11,17-19H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071639
PNG
(CHEMBL79741 | [3-[2-Methoxy-4-(toluene-2-sulfonyla...)
Show SMILES COc1cc(ccc1Cc1cn(C(=O)NCCCc2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C40H42N4O7S/c1-27-11-6-9-17-37(27)52(48,49)43-38(45)30-19-18-29(36(24-30)50-2)23-31-26-44(39(46)41-22-10-14-28-12-4-3-5-13-28)35-21-20-32(25-34(31)35)42-40(47)51-33-15-7-8-16-33/h3-6,9,11-13,17-21,24-26,33H,7-8,10,14-16,22-23H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071634
PNG
(CHEMBL78140 | {1-Difluoromethyl-3-[2-methoxy-4-(to...)
Show SMILES COc1cc(ccc1Cc1cn(C(F)F)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H31F2N3O6S/c1-19-7-3-6-10-28(19)43(39,40)35-29(37)21-12-11-20(27(16-21)41-2)15-22-18-36(30(32)33)26-14-13-23(17-25(22)26)34-31(38)42-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,30H,4-5,8-9,15H2,1-2H3,(H,34,38)(H,35,37)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071635
PNG
(CHEMBL78141 | {1-Formyl-3-[2-methoxy-4-(toluene-2-...)
Show SMILES COc1cc(ccc1Cc1cn(C=O)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H31N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-19,25H,4-5,8-9,15H2,1-2H3,(H,32,37)(H,33,36)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071640
PNG
(CHEMBL1048 | N-Dealkylated Derivative | {3-[2-Meth...)
Show SMILES COc1cc(ccc1Cc1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34)
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50071641
PNG
(CHEMBL313567 | {1-Diphenylcarbamoyl-3-[2-methoxy-4...)
Show SMILES COc1cc(ccc1Cc1cn(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C43H40N4O7S/c1-29-13-9-12-20-40(29)55(51,52)45-41(48)31-22-21-30(39(26-31)53-2)25-32-28-46(43(50)47(34-14-5-3-6-15-34)35-16-7-4-8-17-35)38-24-23-33(27-37(32)38)44-42(49)54-36-18-10-11-19-36/h3-9,12-17,20-24,26-28,36H,10-11,18-19,25H2,1-2H3,(H,44,49)(H,45,48)
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against leukotriene D4 receptor in [3H]-LTD4 binding assay


Bioorg Med Chem Lett 8: 2451-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00442-9
BindingDB Entry DOI: 10.7270/Q2X63M30
More data for this
Ligand-Target Pair