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Compile Data Set for Download or QSAR

Found 200 hits with Last Name = 'pamidimukkala' and Initial = 'a'   
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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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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n/an/a 0.200n/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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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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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
Leukotriene B4 receptor 1


(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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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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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
Leukotriene B4 receptor 1


(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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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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317623
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-3'-fluorobip...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cccc(F)c2)-c2ccc3OCOc3c2)c1CCC(O)=O
Show InChI InChI=1S/C38H39FO8/c39-31-11-5-10-27(21-31)29-20-30(28-14-16-35-36(24-28)47-25-46-35)23-32(22-29)44-18-4-2-1-3-8-26-9-6-12-34(33(26)15-17-38(42)43)45-19-7-13-37(40)41/h5-6,9-12,14,16,20-24H,1-4,7-8,13,15,17-19,25H2,(H,40,41)(H,42,43)
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n/an/a 1.19n/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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317641
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-4'-methoxybi...)
Show SMILES COc1ccc(cc1)-c1cc(OCCCCCCc2cccc(OCCCC(O)=O)c2CCC(O)=O)cc(c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C39H42O9/c1-44-32-15-12-27(13-16-32)30-22-31(29-14-18-36-37(25-29)48-26-47-36)24-33(23-30)45-20-5-3-2-4-8-28-9-6-10-35(34(28)17-19-39(42)43)46-21-7-11-38(40)41/h6,9-10,12-16,18,22-25H,2-5,7-8,11,17,19-21,26H2,1H3,(H,40,41)(H,42,43)
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n/an/a 3.27n/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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317642
PNG
(4-{2-(2-Carboxyethyl)-3-[6-(3,5-dipyrimidin-5-ylph...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cncnc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38N2O6/c38-34(39)15-9-19-43-33-14-8-13-27(32(33)16-17-35(40)41)12-4-1-2-7-18-42-31-21-28(26-10-5-3-6-11-26)20-29(22-31)30-23-36-25-37-24-30/h3,5-6,8,10-11,13-14,20-25H,1-2,4,7,9,12,15-19H2,(H,38,39)(H,40,41)
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n/an/a 5.35n/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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317643
PNG
(4-[3-[6-(3,5-Bis-benzo[1,3]dioxol-5-yl-phenoxy)-he...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccc3OCOc3c2)c1CCC(O)=O
Show InChI InChI=1S/C39H40O10/c40-38(41)10-6-18-45-33-9-5-8-26(32(33)13-16-39(42)43)7-3-1-2-4-17-44-31-20-29(27-11-14-34-36(22-27)48-24-46-34)19-30(21-31)28-12-15-35-37(23-28)49-25-47-35/h5,8-9,11-12,14-15,19-23H,1-4,6-7,10,13,16-18,24-25H2,(H,40,41)(H,42,43)
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n/an/a 5.39n/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
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341785
PNG
((1R,2R)-2-(3'-fluoro-4'-(3-phenylureido)biphenylca...)
Show SMILES OC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(cc1)-c1ccc(NC(=O)Nc2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H23FN2O4/c27-22-15-18(13-14-23(22)29-26(33)28-19-5-2-1-3-6-19)16-9-11-17(12-10-16)24(30)20-7-4-8-21(20)25(31)32/h1-3,5-6,9-15,20-21H,4,7-8H2,(H,31,32)(H2,28,29,33)/t20-,21-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428946
PNG
(CHEMBL2333168)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(C)c(=O)n1C |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317644
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(4,4''-difluoro-[1.1':...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc(F)cc2)-c2ccc(F)cc2)c1CCC(O)=O
Show InChI InChI=1S/C37H38F2O6/c38-31-15-11-26(12-16-31)29-23-30(27-13-17-32(39)18-14-27)25-33(24-29)44-21-4-2-1-3-7-28-8-5-9-35(34(28)19-20-37(42)43)45-22-6-10-36(40)41/h5,8-9,11-18,23-25H,1-4,6-7,10,19-22H2,(H,40,41)(H,42,43)
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n/an/a 8.5n/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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428932
PNG
(CHEMBL2332752)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O |r,wU:5.5,(68.3,-4.11,;68.31,-5.65,;69.65,-6.41,;69.65,-7.95,;70.99,-8.72,;70.99,-10.26,;69.66,-11.03,;69.67,-12.57,;71,-13.34,;68.34,-13.35,;67,-12.58,;67,-11.04,;65.67,-13.35,;65.68,-14.89,;67.02,-15.66,;68.35,-14.88,;69.68,-15.64,;72.33,-11.03,;73.66,-10.25,;72.33,-12.57,;68.32,-8.73,;66.99,-7.96,;66.99,-6.42,;65.66,-5.65,;64.34,-6.43,;64.34,-7.97,;63,-5.65,;61.67,-6.42,;63,-4.11,;61.67,-3.34,;64.34,-3.35,;64.34,-1.81,;65.67,-4.11,;67,-3.34,)|
Show InChI InChI=1S/C24H23Cl2N3O5/c1-12-10-14(8-9-15(12)19-13(2)28(3)24(34)29(4)22(19)31)11-18(23(32)33)27-21(30)20-16(25)6-5-7-17(20)26/h5-10,18H,11H2,1-4H3,(H,27,30)(H,32,33)/t18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317645
PNG
(4-(2-(2-Carboxy-ethyl)-3-{6-[3'-fluoro-5-(1H-indol...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3[nH]ccc3c2)-c2cccc(F)c2)c1CCC(O)=O
Show InChI InChI=1S/C39H40FNO6/c40-33-11-5-10-28(24-33)31-23-32(29-14-16-36-30(22-29)18-19-41-36)26-34(25-31)46-20-4-2-1-3-8-27-9-6-12-37(35(27)15-17-39(44)45)47-21-7-13-38(42)43/h5-6,9-12,14,16,18-19,22-26,41H,1-4,7-8,13,15,17,20-21H2,(H,42,43)(H,44,45)
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n/an/a 14.0n/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
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341766
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES FC(F)(F)c1oc(nc1C(=O)Nc1ccc(nc1)N1CC(F)(F)C1)-c1ccccc1
Show InChI InChI=1S/C19H13F5N4O2/c20-18(21)9-28(10-18)13-7-6-12(8-25-13)26-16(29)14-15(19(22,23)24)30-17(27-14)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,26,29)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428941
PNG
(CHEMBL2333173)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(O)=O)cc2)c(=O)n(C)c(=O)n1C |r|
Show InChI InChI=1S/C23H21F2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428949
PNG
(CHEMBL2332758)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Br)C(O)=O)ccc1-c1cn(C)c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C24H24BrN3O5/c1-13-6-5-7-18(25)20(13)21(29)26-19(23(31)32)11-15-8-9-16(14(2)10-15)17-12-27(3)24(33)28(4)22(17)30/h5-10,12,19H,11H2,1-4H3,(H,26,29)(H,31,32)/t19-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341768
PNG
(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbony...)
Show SMILES COC(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C22H20F3N5O4/c1-33-21(32)30-11-9-29(10-12-30)16-8-7-15(13-26-16)27-19(31)17-18(22(23,24)25)34-20(28-17)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,27,31)
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n/an/a 28n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317640
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(4,4''-dimethoxy-[1.1'...)
Show SMILES COc1ccc(cc1)-c1cc(OCCCCCCc2cccc(OCCCC(O)=O)c2CCC(O)=O)cc(c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C39H44O8/c1-44-33-17-13-28(14-18-33)31-25-32(29-15-19-34(45-2)20-16-29)27-35(26-31)46-23-6-4-3-5-9-30-10-7-11-37(36(30)21-22-39(42)43)47-24-8-12-38(40)41/h7,10-11,13-20,25-27H,3-6,8-9,12,21-24H2,1-2H3,(H,40,41)(H,42,43)
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n/an/a 31.1n/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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428926
PNG
(CHEMBL2332742)
Show SMILES Cc1cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n1C)C(F)(F)F |r|
Show InChI InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50428946
PNG
(CHEMBL2333168)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(C)c(=O)n1C |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341778
PNG
(4-(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carb...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1 |r,wU:6.9,wD:3.2,(20.61,-31.2,;19.27,-30.45,;19.25,-28.91,;17.95,-31.23,;16.6,-30.48,;15.28,-31.27,;15.31,-32.8,;16.65,-33.55,;17.96,-32.77,;13.99,-33.59,;14.01,-35.12,;12.65,-32.84,;11.32,-33.63,;9.99,-32.88,;9.97,-31.35,;11.27,-30.55,;12.62,-31.3,;8.62,-30.6,;8.6,-29.06,;7.25,-28.31,;5.92,-29.1,;4.57,-28.36,;3.27,-29.17,;3.32,-30.7,;1.9,-28.44,;.69,-29.39,;-.59,-28.53,;-.17,-27.05,;1.38,-26.98,;2.14,-25.65,;3.68,-25.64,;1.37,-24.32,;2.76,-24.25,;-1.94,-29.27,;-3.26,-28.47,;-4.61,-29.21,;-4.65,-30.75,;-3.32,-31.55,;-1.97,-30.81,;5.96,-30.65,;7.3,-31.4,)|
Show InChI InChI=1S/C28H28F3N5O5/c29-28(30,31)23-22(34-25(41-23)17-4-2-1-3-5-17)24(37)33-20-10-11-21(32-16-20)35-12-14-36(15-13-35)26(38)18-6-8-19(9-7-18)27(39)40/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,33,37)(H,39,40)/t18-,19-
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428944
PNG
(CHEMBL2333170)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O |r|
Show InChI InChI=1S/C24H24ClN3O5/c1-13-6-5-7-17(25)19(13)21(29)26-18(23(31)32)12-15-8-10-16(11-9-15)20-14(2)27(3)24(33)28(4)22(20)30/h5-11,18H,12H2,1-4H3,(H,26,29)(H,31,32)/t18-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341760
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES COCCN(C)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C20H19F3N4O3/c1-27(10-11-29-2)15-9-8-14(12-24-15)25-18(28)16-17(20(21,22)23)30-19(26-16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,25,28)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341760
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES COCCN(C)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C20H19F3N4O3/c1-27(10-11-29-2)15-9-8-14(12-24-15)25-18(28)16-17(20(21,22)23)30-19(26-16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,25,28)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 using [14C]palmitic acid by TLC analysis

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(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 38.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization prein...

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
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341770
PNG
(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbony...)
Show SMILES CCOC(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C23H22F3N5O4/c1-2-34-22(33)31-12-10-30(11-13-31)17-9-8-16(14-27-17)28-20(32)18-19(23(24,25)26)35-21(29-18)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,28,32)
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n/an/a 41n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50428926
PNG
(CHEMBL2332742)
Show SMILES Cc1cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n1C)C(F)(F)F |r|
Show InChI InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-4/beta-7


(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 43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341784
PNG
(CHEMBL1766894 | N-(2-(2-phenyl-5-(trifluoromethyl)...)
Show SMILES FC(F)(F)COc1ccc(cn1)C(=O)NCCNC(=O)c1[nH]c(nc1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C21H17F6N5O3/c22-20(23,24)11-35-14-7-6-13(10-30-14)18(33)28-8-9-29-19(34)15-16(21(25,26)27)32-17(31-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,33)(H,29,34)(H,31,32)
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341763
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES COCCN(C)c1ncc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C19H18F3N5O3/c1-27(8-9-29-2)18-23-10-13(11-24-18)25-16(28)14-15(19(20,21)22)30-17(26-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,25,28)
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n/an/a 48n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428927
PNG
(CHEMBL2332741)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(cc(C)n(C)c1=O)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C25H22ClF3N2O4/c1-13-5-4-6-18(26)20(13)22(32)30-19(24(34)35)12-15-7-9-16(10-8-15)21-17(25(27,28)29)11-14(2)31(3)23(21)33/h4-11,19H,12H2,1-3H3,(H,30,32)(H,34,35)/t19-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50428933
PNG
(CHEMBL2332751)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)ccc1-c1cn(C)c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-12-9-13(7-8-14(12)15-11-27(2)23(33)28(3)21(15)30)10-18(22(31)32)26-20(29)19-16(24)5-4-6-17(19)25/h4-9,11,18H,10H2,1-3H3,(H,26,29)(H,31,32)/t18-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341782
PNG
(4-(4-{4-[(2-Phenyl-5-trifluoromethyloxazole-4-carb...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cc1 |r,wU:6.9,wD:3.2,(20.61,-31.2,;19.27,-30.45,;19.25,-28.91,;17.95,-31.23,;16.6,-30.48,;15.28,-31.27,;15.31,-32.8,;16.65,-33.55,;17.96,-32.77,;13.99,-33.59,;14.01,-35.12,;12.65,-32.84,;11.32,-33.63,;9.99,-32.88,;9.97,-31.35,;11.27,-30.55,;12.62,-31.3,;8.62,-30.6,;7.3,-31.4,;5.96,-30.65,;5.92,-29.1,;4.57,-28.36,;3.27,-29.17,;3.32,-30.7,;1.9,-28.44,;.69,-29.39,;-.59,-28.53,;-.17,-27.05,;1.38,-26.98,;2.14,-25.65,;3.68,-25.64,;1.37,-24.32,;2.76,-24.25,;-1.94,-29.27,;-3.26,-28.47,;-4.61,-29.21,;-4.65,-30.75,;-3.32,-31.55,;-1.97,-30.81,;7.25,-28.31,;8.6,-29.06,)|
Show InChI InChI=1S/C30H30F3N3O5/c31-30(32,33)25-24(35-27(41-25)20-4-2-1-3-5-20)26(37)34-23-12-10-18(11-13-23)19-14-16-36(17-15-19)28(38)21-6-8-22(9-7-21)29(39)40/h1-5,10-13,19,21-22H,6-9,14-17H2,(H,34,37)(H,39,40)/t21-,22-
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n/an/a 57n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50428944
PNG
(CHEMBL2333170)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O |r|
Show InChI InChI=1S/C24H24ClN3O5/c1-13-6-5-7-17(25)19(13)21(29)26-18(23(31)32)12-15-8-10-16(11-9-15)20-14(2)27(3)24(33)28(4)22(20)30/h5-11,18H,12H2,1-4H3,(H,26,29)(H,31,32)/t18-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50341769
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES FC(F)(F)c1oc(nc1C(=O)Nc1ccc(nc1)N1CCN(CC1)C(=O)C1CC1)-c1ccccc1
Show InChI InChI=1S/C24H22F3N5O3/c25-24(26,27)20-19(30-22(35-20)15-4-2-1-3-5-15)21(33)29-17-8-9-18(28-14-17)31-10-12-32(13-11-31)23(34)16-6-7-16/h1-5,8-9,14,16H,6-7,10-13H2,(H,29,33)
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n/an/a 59n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay

J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50317627
PNG
(4-(2-(2-carboxyethyl)-3-(6-(5-(2,3-dihydrobenzo[b]...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCCOc3c2)-c2ccc(F)cc2)c1CCC(O)=O
Show InChI InChI=1S/C39H41FO8/c40-32-14-11-27(12-15-32)30-23-31(29-13-17-36-37(26-29)48-22-21-47-36)25-33(24-30)45-19-4-2-1-3-7-28-8-5-9-35(34(28)16-18-39(43)44)46-20-6-10-38(41)42/h5,8-9,11-15,17,23-26H,1-4,6-7,10,16,18-22H2,(H,41,42)(H,43,44)
PDB

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n/an/a 60.2n/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
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50428924
PNG
(CHEMBL2332744)
Show SMILES CCn1c(C)cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C25H21Cl2F3N2O4/c1-3-32-13(2)11-16(25(28,29)30)20(23(32)34)15-9-7-14(8-10-15)12-19(24(35)36)31-22(33)21-17(26)5-4-6-18(21)27/h4-11,19H,3,12H2,1-2H3,(H,31,33)(H,35,36)/t19-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM

Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
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