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Compile Data Set for Download or QSAR

Found 233 hits with Last Name = 'renzetti' and Initial = 'lm'   
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


(Homo sapiens (Human))
BDBM50317628
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-p...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccncc2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38N2O6/c38-34(39)10-6-22-43-33-9-5-8-28(32(33)11-12-35(40)41)7-3-1-2-4-21-42-31-24-29(26-13-17-36-18-14-26)23-30(25-31)27-15-19-37-20-16-27/h5,8-9,13-20,23-25H,1-4,6-7,10-12,21-22H2,(H,38,39)(H,40,41)
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n/an/a 0.0700n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117004
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117037
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117041
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES CNC(=S)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N4O4S/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117036
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H32Cl2N2O6S/c1-38(36,37)16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317631
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cccc(F)c2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38FNO6/c37-31-11-5-10-28(23-31)30-22-29(26-16-18-38-19-17-26)24-32(25-30)43-20-4-2-1-3-8-27-9-6-12-34(33(27)14-15-36(41)42)44-21-7-13-35(39)40/h5-6,9-12,16-19,22-25H,1-4,7-8,13-15,20-21H2,(H,39,40)(H,41,42)
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n/an/a 0.180n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117056
PNG
((S)-2-(2-Bromo-6-methyl-benzoylamino)-3-[4-(2,6-di...)
Show SMILES Cc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19BrCl2N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317632
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyridin-4-yl-5-thio...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccncc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C34H37NO6S/c36-33(37)10-6-19-41-32-9-5-8-26(31(32)11-12-34(38)39)7-3-1-2-4-18-40-30-22-28(25-13-16-35-17-14-25)21-29(23-30)27-15-20-42-24-27/h5,8-9,13-17,20-24H,1-4,6-7,10-12,18-19H2,(H,36,37)(H,38,39)
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Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317625
PNG
(4-{2-(2-Carboxyethyl)-3-[6-([1,1',3,1'']terphenyl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C37H40O6/c38-36(39)20-12-24-43-35-19-11-18-30(34(35)21-22-37(40)41)17-5-1-2-10-23-42-33-26-31(28-13-6-3-7-14-28)25-32(27-33)29-15-8-4-9-16-29/h3-4,6-9,11,13-16,18-19,25-27H,1-2,5,10,12,17,20-24H2,(H,38,39)(H,40,41)
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n/an/a 0.210n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117016
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O5S/c1-35(34)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-,35?/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317633
PNG
(4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyridin-4-yl-ph...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C37H39NO8/c39-36(40)10-6-20-44-33-9-5-8-27(32(33)12-14-37(41)42)7-3-1-2-4-19-43-31-22-29(26-15-17-38-18-16-26)21-30(23-31)28-11-13-34-35(24-28)46-25-45-34/h5,8-9,11,13,15-18,21-24H,1-4,6-7,10,12,14,19-20,25H2,(H,39,40)(H,41,42)
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n/an/a 0.220n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117050
PNG
((S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-[4-(2,6-d...)
Show SMILES COc1ccc(Br)c(c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19BrCl2N2O5/c1-34-15-9-10-17(25)16(12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-18(26)3-2-4-19(21)27/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117073
PNG
((S)-2-(2-Chloro-4-methanesulfonyl-benzoylamino)-3-...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C24H19Cl3N2O6S/c1-36(34,35)15-9-10-16(19(27)12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-17(25)3-2-4-18(21)26/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117026
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O5/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116998
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117069
PNG
((S)-2-(2-Chloro-6-methyl-benzoylamino)-3-[4-(2,6-d...)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117053
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H24Cl2N2O4/c1-3-17-7-4-6-15(2)22(17)24(31)30-21(26(33)34)14-16-10-12-18(13-11-16)29-25(32)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t21-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117011
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117028
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317634
PNG
(4-{2-(2-Carboxyethyl)-3-[6-(5-thiophen-3-ylbipheny...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38O6S/c36-34(37)15-9-20-41-33-14-8-13-27(32(33)16-17-35(38)39)12-4-1-2-7-19-40-31-23-29(26-10-5-3-6-11-26)22-30(24-31)28-18-21-42-25-28/h3,5-6,8,10-11,13-14,18,21-25H,1-2,4,7,9,12,15-17,19-20H2,(H,36,37)(H,38,39)
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n/an/a 0.360n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117006
PNG
((S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbon...)
Show SMILES CC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O5/c1-16(32)29-14-13-26(11-2-3-12-26)25(36)31-21(24(34)35)15-17-7-9-18(10-8-17)30-23(33)22-19(27)5-4-6-20(22)28/h4-10,21H,2-3,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)(H,34,35)/t21-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317635
PNG
(4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyrimidin-5-yl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2cncnc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38N2O8/c39-35(40)10-6-16-44-32-9-5-8-25(31(32)12-14-36(41)42)7-3-1-2-4-15-43-30-18-27(17-28(19-30)29-21-37-23-38-22-29)26-11-13-33-34(20-26)46-24-45-33/h5,8-9,11,13,17-23H,1-4,6-7,10,12,14-16,24H2,(H,39,40)(H,41,42)
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n/an/a 0.380n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317636
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyrimidin-5-yl-5-th...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cncnc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C33H36N2O6S/c36-32(37)10-6-15-41-31-9-5-8-24(30(31)11-12-33(38)39)7-3-1-2-4-14-40-29-18-26(25-13-16-42-22-25)17-27(19-29)28-20-34-23-35-21-28/h5,8-9,13,16-23H,1-4,6-7,10-12,14-15H2,(H,36,37)(H,38,39)
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n/an/a 0.390n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117066
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(F)cccc1C(F)(F)F
Show InChI InChI=1S/C24H16Cl2F4N2O4/c25-15-4-2-5-16(26)20(15)22(34)31-13-9-7-12(8-10-13)11-18(23(35)36)32-21(33)19-14(24(28,29)30)3-1-6-17(19)27/h1-10,18H,11H2,(H,31,34)(H,32,33)(H,35,36)/t18-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117031
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES Cn1nnnc1-c1cccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c1
Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-7-4-6-20(16-21)18-31(14-2-3-15-31)30(43)35-25(29(41)42)17-19-10-12-22(13-11-19)34-28(40)26-23(32)8-5-9-24(26)33/h4-13,16,25H,2-3,14-15,17-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117048
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H20Cl2N2O4S/c1-33-20-8-3-2-5-16(20)22(29)28-19(24(31)32)13-14-9-11-15(12-10-14)27-23(30)21-17(25)6-4-7-18(21)26/h2-12,19H,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117065
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES CCCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H26Cl2N2O4/c1-3-6-18-8-4-7-16(2)23(18)25(32)31-22(27(34)35)15-17-11-13-19(14-12-17)30-26(33)24-20(28)9-5-10-21(24)29/h4-5,7-14,22H,3,6,15H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)/t22-/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117000
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES Cn1nnnc1-c1ccc(CC2(CCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1
Show InChI InChI=1S/C30H28Cl2N6O4/c1-38-26(35-36-37-38)20-10-6-19(7-11-20)17-30(14-3-15-30)29(42)34-24(28(40)41)16-18-8-12-21(13-9-18)33-27(39)25-22(31)4-2-5-23(25)32/h2,4-13,24H,3,14-17H2,1H3,(H,33,39)(H,34,42)(H,40,41)/t24-/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317626
PNG
(4-{3-[6-(3-5-Benzo[1,3]dioxolyl-5-thiophen-3-ylphe...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
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n/an/a 0.440n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117047
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES Cc1cccc(F)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19Cl2FN2O4/c1-13-4-2-7-18(27)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-16(25)5-3-6-17(21)26/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117007
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N4O5/c26-17-4-3-5-18(27)20(17)21(32)30-16-8-6-15(7-9-16)14-19(22(33)34)31-23(35)25(10-1-2-11-25)12-13-29-24(28)36/h3-9,19H,1-2,10-14H2,(H,30,32)(H,31,35)(H,33,34)(H3,28,29,36)/t19-/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117074
PNG
((S)-2-(2-Chloro-4-hydroxy-benzoylamino)-3-[4-(2,6-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1ccc(O)cc1Cl
Show InChI InChI=1S/C23H17Cl3N2O5/c24-16-2-1-3-17(25)20(16)22(31)27-13-6-4-12(5-7-13)10-19(23(32)33)28-21(30)15-9-8-14(29)11-18(15)26/h1-9,11,19,29H,10H2,(H,27,31)(H,28,30)(H,32,33)/t19-/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117034
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-11-7-20(8-12-21)18-31(15-2-3-16-31)30(43)35-25(29(41)42)17-19-9-13-22(14-10-19)34-28(40)26-23(32)5-4-6-24(26)33/h4-14,25H,2-3,15-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317624
PNG
(4-(2-(2-carboxyethyl)-3-(6-(4,6-diphenylpyridin-2-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(n2)-c2ccccc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C36H39NO6/c38-35(39)20-12-24-42-33-19-11-18-28(31(33)21-22-36(40)41)15-5-1-2-10-23-43-34-26-30(27-13-6-3-7-14-27)25-32(37-34)29-16-8-4-9-17-29/h3-4,6-9,11,13-14,16-19,25-26H,1-2,5,10,12,15,20-24H2,(H,38,39)(H,40,41)
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n/an/a 0.480n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117044
PNG
((S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-be...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C23H17BrCl2N2O4/c24-16-5-2-1-4-15(16)21(29)28-19(23(31)32)12-13-8-10-14(11-9-13)27-22(30)20-17(25)6-3-7-18(20)26/h1-11,19H,12H2,(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117042
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES OCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117017
PNG
((S)-2-{[1-(4-Cyano-benzyl)-cyclopentanecarbonyl]-a...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccc(cc2)C#N)CCCC1
Show InChI InChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117015
PNG
((S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-am...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCC#N)CCCC1
Show InChI InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117023
PNG
((S)-2-{[1-(2-Azido-ethyl)-cyclopentanecarbonyl]-am...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN=[N+]=[N-])CCCC1
Show InChI InChI=1S/C24H25Cl2N5O4/c25-17-4-3-5-18(26)20(17)21(32)29-16-8-6-15(7-9-16)14-19(22(33)34)30-23(35)24(10-1-2-11-24)12-13-28-31-27/h3-9,19H,1-2,10-14H2,(H,29,32)(H,30,35)(H,33,34)/t19-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117022
PNG
((S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCC=C)CCCC1
Show InChI InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117072
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(2...)
Show SMILES CC(C)c1nc(C)c(s1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H23Cl2N3O4S/c1-12(2)23-27-13(3)20(34-23)22(31)29-18(24(32)33)11-14-7-9-15(10-8-14)28-21(30)19-16(25)5-4-6-17(19)26/h4-10,12,18H,11H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t18-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317637
PNG
(4-(2-(2-Carboxy-ethyl)-3-{6-[3-(2-chloro-pyridin-4...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccnc(Cl)c2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C34H36ClNO6S/c35-32-22-25(13-15-36-32)27-19-28(26-14-18-43-23-26)21-29(20-27)41-16-4-2-1-3-7-24-8-5-9-31(30(24)11-12-34(39)40)42-17-6-10-33(37)38/h5,8-9,13-15,18-23H,1-4,6-7,10-12,16-17H2,(H,37,38)(H,39,40)
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n/an/a 0.570n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317639
PNG
(4-[3-[6-(5-Benzo[1,3]dioxol-5-yl-biphenyl-3-yloxy)...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C38H40O8/c39-37(40)15-9-21-44-34-14-8-13-28(33(34)17-19-38(41)42)12-4-1-2-7-20-43-32-23-30(27-10-5-3-6-11-27)22-31(24-32)29-16-18-35-36(25-29)46-26-45-35/h3,5-6,8,10-11,13-14,16,18,22-25H,1-2,4,7,9,12,15,17,19-21,26H2,(H,39,40)(H,41,42)
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n/an/a 0.580n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317638
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-thiophen-3-yl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccsc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C33H36O6S2/c34-32(35)10-6-16-39-31-9-5-8-24(30(31)11-12-33(36)37)7-3-1-2-4-15-38-29-20-27(25-13-17-40-22-25)19-28(21-29)26-14-18-41-23-26/h5,8-9,13-14,17-23H,1-4,6-7,10-12,15-16H2,(H,34,35)(H,36,37)
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n/an/a 0.580n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117038
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1
Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-13-9-20(10-14-22)18-30(15-2-3-16-30)29(38)34-25(28(36)37)17-19-7-11-21(12-8-19)33-27(35)26-23(31)5-4-6-24(26)32/h4-14,25H,2-3,15-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117005
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H26Cl2N2O5/c1-33-13-12-24(10-3-11-24)23(32)28-19(22(30)31)14-15-6-8-16(9-7-15)27-21(29)20-17(25)4-2-5-18(20)26/h2,4-9,19H,3,10-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1
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n/an/a 0.610n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317630
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-2'-fluorobip...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2F)-c2ccc3OCOc3c2)c1CCC(O)=O
Show InChI InChI=1S/C38H39FO8/c39-33-12-5-4-11-31(33)29-21-28(27-15-17-35-36(24-27)47-25-46-35)22-30(23-29)44-19-6-2-1-3-9-26-10-7-13-34(32(26)16-18-38(42)43)45-20-8-14-37(40)41/h4-5,7,10-13,15,17,21-24H,1-3,6,8-9,14,16,18-20,25H2,(H,40,41)(H,42,43)
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n/an/a 0.610n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117029
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)C(F)(F)F)CCCC1
Show InChI InChI=1S/C26H26Cl2F3N3O5/c27-17-4-3-5-18(28)20(17)21(35)33-16-8-6-15(7-9-16)14-19(22(36)37)34-23(38)25(10-1-2-11-25)12-13-32-24(39)26(29,30)31/h3-9,19H,1-2,10-14H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)/t19-/m0/s1
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n/an/a 0.640n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117024
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117008
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1OC
Show InChI InChI=1S/C31H32Cl2N2O6/c1-40-25-13-10-20(17-26(25)41-2)18-31(14-3-4-15-31)30(39)35-24(29(37)38)16-19-8-11-21(12-9-19)34-28(36)27-22(32)6-5-7-23(27)33/h5-13,17,24H,3-4,14-16,18H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)/t24-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
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