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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'kumer' and Initial = 'j'   
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
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324826
PNG
((2S)-2-(2,6-dichloro-4-(3-hydroxy-3-(3-hydroxyphen...)
Show SMILES OC(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(O)=O)c(Cl)c1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C24H22Cl2N2O6S/c25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20/h1-5,8-11,18-19,29-30H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34)/t18-,19?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1 by ELISA


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211148
PNG
((R)-N-(1-(4-oxo-3-(4-(prop-1-ynyl)phenyl)-3,4-dihy...)
Show SMILES CC#Cc1ccc(cc1)-n1c(nc2ccccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C34H27F3N4O2/c1-3-7-24-13-17-28(18-14-24)41-32(39-30-10-5-4-9-29(30)33(41)43)23(2)40(22-26-8-6-19-38-21-26)31(42)20-25-11-15-27(16-12-25)34(35,36)37/h4-6,8-19,21,23H,20,22H2,1-2H3/t23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 assessed as inhibition of ITAC-induced calcium mobilization


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324824
PNG
((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21/h1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211130
PNG
((R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ccccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C33H29F3N4O4/c1-3-43-26-16-12-25(13-17-26)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-14-27(15-11-23)44-33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211138
PNG
((R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ccccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H29F3N4O3/c1-3-43-27-16-14-26(15-17-27)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-12-25(13-11-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211137
PNG
((R)-N-(1-(3-(4-nitrophenyl)-4-oxo-3,4-dihydroquina...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H24F3N5O4/c1-20(29-36-27-7-3-2-6-26(27)30(41)38(29)24-12-14-25(15-13-24)39(42)43)37(19-22-5-4-16-35-18-22)28(40)17-21-8-10-23(11-9-21)31(32,33)34/h2-16,18,20H,17,19H2,1H3/t20-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IP10-induced CXCR3 mediated cell migration


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I] ITAC from the CXCR3 receptor


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324822
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211128
PNG
(2-biphenyl-4-yl-N-(2-ethoxy-ethyl)-N-{(R)-1-[3-(4-...)
Show SMILES CCOCCN([C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)C(=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C37H39N3O4/c1-4-34(36-38-33-15-11-10-14-32(33)37(42)40(36)30-20-22-31(23-21-30)44-6-3)39(24-25-43-5-2)35(41)26-27-16-18-29(19-17-27)28-12-8-7-9-13-28/h7-23,34H,4-6,24-26H2,1-3H3/t34-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324810
PNG
((S)-2-(5,7-dichloro-2-(4-methylbenzoyl)-1,2,3,4-te...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCc2c(C1)cc(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c2Cl |r|
Show InChI InChI=1S/C26H23Cl2N3O5S/c1-14-4-6-15(7-5-14)25(34)31-9-8-17-16(13-31)11-18(27)21(22(17)28)24(33)30-19(26(35)36)12-29-23(32)20-3-2-10-37-20/h2-7,10-11,19H,8-9,12-13H2,1H3,(H,29,32)(H,30,33)(H,35,36)/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211121
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydroquina...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(cc1)C#N
Show InChI InChI=1S/C32H24F3N5O2/c1-21(30-38-28-7-3-2-6-27(28)31(42)40(30)26-14-10-23(18-36)11-15-26)39(20-24-5-4-16-37-19-24)29(41)17-22-8-12-25(13-9-22)32(33,34)35/h2-16,19,21H,17,20H2,1H3/t21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211123
PNG
((R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H24F4N4O2/c1-20(29-37-27-7-3-2-6-26(27)30(41)39(29)25-14-12-24(32)13-15-25)38(19-22-5-4-16-36-18-22)28(40)17-21-8-10-23(11-9-21)31(33,34)35/h2-16,18,20H,17,19H2,1H3/t20-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324823
PNG
((S)-2-(5,7-dichloro-2-(2,3-dihydrobenzofuran-6-car...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2CCOc2c1 |r|
Show InChI InChI=1S/C27H23Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,9-11,19H,5-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211123
PNG
((R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H24F4N4O2/c1-20(29-37-27-7-3-2-6-26(27)30(41)39(29)25-14-12-24(32)13-15-25)38(19-22-5-4-16-36-18-22)28(40)17-21-8-10-23(11-9-21)31(33,34)35/h2-16,18,20H,17,19H2,1H3/t20-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211143
PNG
((R)-N-(1-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroqui...)
Show SMILES COc1ccc(cc1)-n1c(nc2ccccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C32H27F3N4O3/c1-21(30-37-28-8-4-3-7-27(28)31(41)39(30)25-13-15-26(42-2)16-14-25)38(20-23-6-5-17-36-19-23)29(40)18-22-9-11-24(12-10-22)32(33,34)35/h3-17,19,21H,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITAC-induced CXCR3 mediated cell migration


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211122
PNG
((R)-N-(1-(3-(4-chlorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H24ClF3N4O2/c1-20(29-37-27-7-3-2-6-26(27)30(41)39(29)25-14-12-24(32)13-15-25)38(19-22-5-4-16-36-18-22)28(40)17-21-8-10-23(11-9-21)31(33,34)35/h2-16,18,20H,17,19H2,1H3/t20-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324812
PNG
((S)-2-(5,7-dichloro-2-(4-chlorobenzoyl)-1,2,3,4-te...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H20Cl3N3O5S/c26-15-5-3-13(4-6-15)24(34)31-8-7-16-14(12-31)10-17(27)20(21(16)28)23(33)30-18(25(35)36)11-29-22(32)19-2-1-9-37-19/h1-6,9-10,18H,7-8,11-12H2,(H,29,32)(H,30,33)(H,35,36)/t18-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324806
PNG
((S,E)-2-(5,7-dichloro-2-(3-(furan-2-yl)acryloyl)-1...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)\C=C\c1ccco1 |r|
Show InChI InChI=1S/C25H21Cl2N3O6S/c26-17-11-14-13-30(20(31)6-5-15-3-1-9-36-15)8-7-16(14)22(27)21(17)24(33)29-18(25(34)35)12-28-23(32)19-4-2-10-37-19/h1-6,9-11,18H,7-8,12-13H2,(H,28,32)(H,29,33)(H,34,35)/b6-5+/t18-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211115
PNG
((R)-N-(1-(4-oxo-3-p-tolyl-3,4-dihydroquinazolin-2-...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
Show InChI InChI=1S/C32H27F3N4O2/c1-21-9-15-26(16-10-21)39-30(37-28-8-4-3-7-27(28)31(39)41)22(2)38(20-24-6-5-17-36-19-24)29(40)18-23-11-13-25(14-12-23)32(33,34)35/h3-17,19,22H,18,20H2,1-2H3/t22-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324816
PNG
((S)-3-benzamido-2-(5,7-dichloro-2-(4-chlorobenzoyl...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccccc1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H22Cl3N3O5/c28-18-8-6-16(7-9-18)26(36)33-11-10-19-17(14-33)12-20(29)22(23(19)30)25(35)32-21(27(37)38)13-31-24(34)15-4-2-1-3-5-15/h1-9,12,21H,10-11,13-14H2,(H,31,34)(H,32,35)(H,37,38)/t21-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of MIG-induced CXCR3 mediated cell migration


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211119
PNG
((R)-N-(2-ethoxyethyl)-N-(1-(3-(4-fluorophenyl)-4-o...)
Show SMILES CCOCCN([C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H27F4N3O3/c1-3-39-17-16-35(26(37)18-20-8-10-21(11-9-20)29(31,32)33)19(2)27-34-25-7-5-4-6-24(25)28(38)36(27)23-14-12-22(30)13-15-23/h4-15,19H,3,16-18H2,1-2H3/t19-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50092956
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-isopropyl-phen...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(CC2)C(C)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+
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n/an/a 44n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324817
PNG
((S)-2-(5,7-dichloro-2-(4-chlorobenzoyl)-1,2,3,4-te...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccco1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H20Cl3N3O6/c26-15-5-3-13(4-6-15)24(34)31-8-7-16-14(12-31)10-17(27)20(21(16)28)23(33)30-18(25(35)36)11-29-22(32)19-2-1-9-37-19/h1-6,9-10,18H,7-8,11-12H2,(H,29,32)(H,30,33)(H,35,36)/t18-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324811
PNG
((S)-2-(5,7-dichloro-2-(3-chlorobenzoyl)-1,2,3,4-te...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H20Cl3N3O5S/c26-15-4-1-3-13(9-15)24(34)31-7-6-16-14(12-31)10-17(27)20(21(16)28)23(33)30-18(25(35)36)11-29-22(32)19-5-2-8-37-19/h1-5,8-10,18H,6-7,11-12H2,(H,29,32)(H,30,33)(H,35,36)/t18-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324824
PNG
((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21/h1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t18-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211118
PNG
((R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES C[C@@H](N(Cc1ccccn1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H24F4N4O2/c1-20(29-37-27-8-3-2-7-26(27)30(41)39(29)25-15-13-23(32)14-16-25)38(19-24-6-4-5-17-36-24)28(40)18-21-9-11-22(12-10-21)31(33,34)35/h2-17,20H,18-19H2,1H3/t20-/m1/s1
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n/an/a 73n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211156
PNG
(2-biphenyl-4-yl-N-(2-dimethylamino-ethyl)-N-{(R)-1...)
Show SMILES C[C@@H](N(CCN(C)C)C(=O)Cc1ccc(cc1)-c1ccccc1)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C34H33FN4O2/c1-24(33-36-31-12-8-7-11-30(31)34(41)39(33)29-19-17-28(35)18-20-29)38(22-21-37(2)3)32(40)23-25-13-15-27(16-14-25)26-9-5-4-6-10-26/h4-20,24H,21-23H2,1-3H3/t24-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211132
PNG
(2-biphenyl-4-yl-N-(2-ethoxy-ethyl)-N-{(R)-1-[3-(4-...)
Show SMILES CCOCCN([C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)C(=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C36H37N3O4/c1-4-42-24-23-38(34(40)25-27-15-17-29(18-16-27)28-11-7-6-8-12-28)26(3)35-37-33-14-10-9-13-32(33)36(41)39(35)30-19-21-31(22-20-30)43-5-2/h6-22,26H,4-5,23-25H2,1-3H3/t26-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324807
PNG
((S)-2-(2-benzoyl-5,7-dichloro-1,2,3,4-tetrahydrois...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H21Cl2N3O5S/c26-17-11-15-13-30(24(33)14-5-2-1-3-6-14)9-8-16(15)21(27)20(17)23(32)29-18(25(34)35)12-28-22(31)19-7-4-10-36-19/h1-7,10-11,18H,8-9,12-13H2,(H,28,31)(H,29,32)(H,34,35)/t18-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211117
PNG
((R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluoroph...)
Show SMILES C[C@@H](N(CCN(C)C)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C29H28F4N4O2/c1-19(36(17-16-35(2)3)26(38)18-20-8-10-21(11-9-20)29(31,32)33)27-34-25-7-5-4-6-24(25)28(39)37(27)23-14-12-22(30)13-15-23/h4-15,19H,16-18H2,1-3H3/t19-/m1/s1
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n/an/a 88n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324809
PNG
((S)-2-(5,7-dichloro-2-(3-methylbenzoyl)-1,2,3,4-te...)
Show SMILES Cc1cccc(c1)C(=O)N1CCc2c(C1)cc(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c2Cl |r|
Show InChI InChI=1S/C26H23Cl2N3O5S/c1-14-4-2-5-15(10-14)25(34)31-8-7-17-16(13-31)11-18(27)21(22(17)28)24(33)30-19(26(35)36)12-29-23(32)20-6-3-9-37-20/h2-6,9-11,19H,7-8,12-13H2,1H3,(H,29,32)(H,30,33)(H,35,36)/t19-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211129
PNG
((R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES C[C@@H](N(Cc1nccs1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C29H22F4N4O2S/c1-18(27-35-24-5-3-2-4-23(24)28(39)37(27)22-12-10-21(30)11-13-22)36(17-25-34-14-15-40-25)26(38)16-19-6-8-20(9-7-19)29(31,32)33/h2-15,18H,16-17H2,1H3/t18-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211152
PNG
((R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyri...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2cnccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-12-8-24(9-13-25)40-30(38-28-19-37-16-14-27(28)31(40)42)21(2)39(20-23-5-4-15-36-18-23)29(41)17-22-6-10-26(11-7-22)44-32(33,34)35/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1
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n/an/a 144n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211140
PNG
((R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluoroph...)
Show SMILES CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H41FN4O2/c1-5-6-7-8-9-10-11-16-28(36)34(22-21-33(3)4)23(2)29-32-27-15-13-12-14-26(27)30(37)35(29)25-19-17-24(31)18-20-25/h12-15,17-20,23H,5-11,16,21-22H2,1-4H3/t23-/m1/s1
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n/an/a 146n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211151
PNG
((R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluoroph...)
Show SMILES CCCCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C32H45FN4O2/c1-5-6-7-8-9-10-11-12-13-18-30(38)36(24-23-35(3)4)25(2)31-34-29-17-15-14-16-28(29)32(39)37(31)27-21-19-26(33)20-22-27/h14-17,19-22,25H,5-13,18,23-24H2,1-4H3/t25-/m1/s1
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n/an/a 154n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211150
PNG
((R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluoroph...)
Show SMILES C[C@@H](N(CCN(C)C)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C29H28F4N4O3/c1-19(27-34-25-7-5-4-6-24(25)28(39)37(27)22-12-10-21(30)11-13-22)36(17-16-35(2)3)26(38)18-20-8-14-23(15-9-20)40-29(31,32)33/h4-15,19H,16-18H2,1-3H3/t19-/m1/s1
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n/an/a 156n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211145
PNG
((R)-N-(2-(1H-imidazol-2-yl)-2-oxoethyl)-N-(1-(3-(4...)
Show SMILES C[C@@H](N(CC(=O)c1ncc[nH]1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H23F4N5O3/c1-18(28-37-24-5-3-2-4-23(24)29(42)39(28)22-12-10-21(31)11-13-22)38(17-25(40)27-35-14-15-36-27)26(41)16-19-6-8-20(9-7-19)30(32,33)34/h2-15,18H,16-17H2,1H3,(H,35,36)/t18-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211144
PNG
((R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES C[C@@H](N(CC(=O)c1cn(C)cn1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H25F4N5O3/c1-19(29-37-25-6-4-3-5-24(25)30(43)40(29)23-13-11-22(32)12-14-23)39(17-27(41)26-16-38(2)18-36-26)28(42)15-20-7-9-21(10-8-20)31(33,34)35/h3-14,16,18-19H,15,17H2,1-2H3/t19-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324811
PNG
((S)-2-(5,7-dichloro-2-(3-chlorobenzoyl)-1,2,3,4-te...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H20Cl3N3O5S/c26-15-4-1-3-13(9-15)24(34)31-7-6-16-14(12-31)10-17(27)20(21(16)28)23(33)30-18(25(35)36)11-29-22(32)19-5-2-8-37-19/h1-5,8-10,18H,6-7,11-12H2,(H,29,32)(H,30,33)(H,35,36)/t18-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50167778
PNG
(CHEMBL194494 | Decanoic acid (2-dimethylamino-ethy...)
Show SMILES CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H41FN4O2/c1-5-6-7-8-9-10-11-16-28(36)34(22-21-33(3)4)23(2)29-32-27-15-13-12-14-26(27)30(37)35(29)25-19-17-24(31)18-20-25/h12-15,17-20,23H,5-11,16,21-22H2,1-4H3
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n/an/a 250n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324822
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211142
PNG
((R)-N-(1-(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-y...)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(cc1)C(F)(F)F)c1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C31H25F3N4O2/c1-21(29-36-27-12-6-5-11-26(27)30(40)38(29)25-9-3-2-4-10-25)37(20-23-8-7-17-35-19-23)28(39)18-22-13-15-24(16-14-22)31(32,33)34/h2-17,19,21H,18,20H2,1H3/t21-/m1/s1
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n/an/a 299n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211157
PNG
((R)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquin...)
Show SMILES COCCN([C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N3O3/c1-18(34(15-16-38-2)25(36)17-19-7-9-20(10-8-19)28(30,31)32)26-33-24-6-4-3-5-23(24)27(37)35(26)22-13-11-21(29)12-14-22/h3-14,18H,15-17H2,1-2H3/t18-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50211155
PNG
((R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluoroph...)
Show SMILES CCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN4O2/c1-5-6-7-8-9-14-26(34)32(20-19-31(3)4)21(2)27-30-25-13-11-10-12-24(25)28(35)33(27)23-17-15-22(29)16-18-23/h10-13,15-18,21H,5-9,14,19-20H2,1-4H3/t21-/m1/s1
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n/an/a 375n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 17: 3339-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.106
BindingDB Entry DOI: 10.7270/Q2VT1SXN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324812
PNG
((S)-2-(5,7-dichloro-2-(4-chlorobenzoyl)-1,2,3,4-te...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H20Cl3N3O5S/c26-15-5-3-13(4-6-15)24(34)31-8-7-16-14(12-31)10-17(27)20(21(16)28)23(33)30-18(25(35)36)11-29-22(32)19-2-1-9-37-19/h1-6,9-10,18H,7-8,11-12H2,(H,29,32)(H,30,33)(H,35,36)/t18-/m0/s1
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
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