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Compile Data Set for Download or QSAR

Found 938 hits with Last Name = 'jenkins' 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
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203905
PNG
(4-(4-benzoylamino-naphthalene-1-sulfonylamino)-pip...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H27N3O5S/c1-2-33-25(30)28-16-14-19(15-17-28)27-34(31,32)23-13-12-22(20-10-6-7-11-21(20)23)26-24(29)18-8-4-3-5-9-18/h3-13,19,27H,2,14-17H2,1H3,(H,26,29)
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0.170n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078161
PNG
(CHEMBL3417702)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
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0.200n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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0.240n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203831
PNG
(CHEMBL374939 | N-(4-{[(1-butyrylpiperidin-4-yl)ami...)
Show SMILES CCCC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C27H31N3O4S/c1-3-8-26(31)30-17-15-20(16-18-30)29-35(33,34)25-14-13-24(22-11-6-7-12-23(22)25)28-27(32)21-10-5-4-9-19(21)2/h4-7,9-14,20,29H,3,8,15-18H2,1-2H3,(H,28,32)
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0.300n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078162
PNG
(CHEMBL3417703)
Show SMILES CCCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-22.14,-17.78,;-21.53,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
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0.310n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078160
PNG
(CHEMBL3417701)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-19.83,-16.43,;-20.46,-15.37,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C45H52N6O7S/c1-32-42(40(47(2)46-32)31-58-35-18-16-34(17-19-35)49-21-23-50(24-22-49)59(3,54)55)39-13-7-12-37-38(14-8-28-57-41-15-6-10-33-9-4-5-11-36(33)41)44(45(52)53)51(43(37)39)25-20-48-26-29-56-30-27-48/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,52,53)
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0.430n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078164
PNG
(CHEMBL3417705)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)N2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-18.62,-14.29,;-19.99,-16.7,;-19.21,-18.03,;-19.97,-19.37,;-21.51,-19.38,;-22.29,-18.05,;-21.53,-16.71,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C48H57N7O8S/c1-35-45(43(50(2)49-35)34-63-38-17-15-37(16-18-38)52-20-22-53(23-21-52)64(58,59)54-27-32-61-33-28-54)42-12-6-11-40-41(13-7-29-62-44-14-5-9-36-8-3-4-10-39(36)44)47(48(56)57)55(46(40)42)24-19-51-25-30-60-31-26-51/h3-6,8-12,14-18H,7,13,19-34H2,1-2H3,(H,56,57)
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0.480n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203834
PNG
(2-methyl-N-{4-[({1-[(2S)-pyrrolidin-2-ylcarbonyl]p...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C28H32N4O4S/c1-19-7-2-3-8-21(19)27(33)30-24-12-13-26(23-10-5-4-9-22(23)24)37(35,36)31-20-14-17-32(18-15-20)28(34)25-11-6-16-29-25/h2-5,7-10,12-13,20,25,29,31H,6,11,14-18H2,1H3,(H,30,33)/t25-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203832
PNG
(4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfony...)
Show SMILES CNC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C25H28N4O4S/c1-17-7-3-4-8-19(17)24(30)27-22-11-12-23(21-10-6-5-9-20(21)22)34(32,33)28-18-13-15-29(16-14-18)25(31)26-2/h3-12,18,28H,13-16H2,1-2H3,(H,26,31)(H,27,30)
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0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203834
PNG
(2-methyl-N-{4-[({1-[(2S)-pyrrolidin-2-ylcarbonyl]p...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C28H32N4O4S/c1-19-7-2-3-8-21(19)27(33)30-24-12-13-26(23-10-5-4-9-22(23)24)37(35,36)31-20-14-17-32(18-15-20)28(34)25-11-6-16-29-25/h2-5,7-10,12-13,20,25,29,31H,6,11,14-18H2,1H3,(H,30,33)/t25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203919
PNG
(2-methyl-N-[4-({[1-(pyrrolidin-1-ylcarbonyl)piperi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCCC1
Show InChI InChI=1S/C28H32N4O4S/c1-20-8-2-3-9-22(20)27(33)29-25-12-13-26(24-11-5-4-10-23(24)25)37(35,36)30-21-14-18-32(19-15-21)28(34)31-16-6-7-17-31/h2-5,8-13,21,30H,6-7,14-19H2,1H3,(H,29,33)
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1.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203914
PNG
(CHEMBL375854 | N-[4-({[1-(azetidin-3-ylcarbonyl)pi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)C1CNC1
Show InChI InChI=1S/C27H30N4O4S/c1-18-6-2-3-7-21(18)26(32)29-24-10-11-25(23-9-5-4-8-22(23)24)36(34,35)30-20-12-14-31(15-13-20)27(33)19-16-28-17-19/h2-11,19-20,28,30H,12-17H2,1H3,(H,29,32)
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1.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203920
PNG
(CHEMBL221867 | N-{4-[1-(4-amino-butyryl)-piperidin...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CCCN
Show InChI InChI=1S/C27H32N4O4S/c1-19-7-2-3-8-21(19)27(33)29-24-12-13-25(23-10-5-4-9-22(23)24)36(34,35)30-20-14-17-31(18-15-20)26(32)11-6-16-28/h2-5,7-10,12-13,20,30H,6,11,14-18,28H2,1H3,(H,29,33)
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1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203871
PNG
(4-({[4-(benzoylamino)-1-naphthyl]sulfonyl}amino)-N...)
Show SMILES CN(C)C(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H30N4O4S/c1-18-8-4-5-9-20(18)25(31)27-23-12-13-24(22-11-7-6-10-21(22)23)35(33,34)28-19-14-16-30(17-15-19)26(32)29(2)3/h4-13,19,28H,14-17H2,1-3H3,(H,27,31)
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1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203881
PNG
(4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfony...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-23(21-10-6-7-11-22(21)24)27-25(30)20-9-5-4-8-18(20)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
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1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078165
PNG
(CHEMBL3417706)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(Cc4cccnc4)c23)cc1 |(19.93,14.21,;19.31,15.27,;19.92,16.34,;17.77,15.26,;16.99,16.59,;15.45,16.59,;14.69,15.25,;15.46,13.92,;17,13.93,;13.15,15.25,;12.38,13.91,;10.84,13.91,;10.07,15.24,;8.52,15.23,;7.76,13.9,;6.22,13.89,;5.3,15.13,;3.84,14.63,;2.84,15.35,;3.86,13.09,;2.87,12.35,;5.32,12.66,;5.8,11.19,;7.33,10.86,;7.8,9.4,;6.76,8.24,;5.25,8.57,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;2.78,8.56,;1.33,8.05,;.4,8.86,;1.09,6.84,;3.25,10.03,;2.34,11.27,;.8,11.1,;.19,9.69,;-1.34,9.51,;-2.26,10.75,;-1.64,12.16,;-.11,12.34,;4.78,10.03,;10.83,16.58,;12.37,16.58,)|
Show InChI InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
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1.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078158
PNG
(CHEMBL3417699)
Show SMILES CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(cc3)N3CCNCC3)c2n1CCN1CCOCC1 |(-2.22,9.38,;-1.29,8.57,;.16,9.07,;1.32,8.06,;1.09,6.85,;2.78,8.56,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;5.25,8.57,;6.76,8.24,;7.8,9.4,;7.33,10.86,;5.8,11.19,;5.32,12.66,;3.87,13.12,;2.87,12.39,;3.87,14.66,;5.34,15.13,;5.72,16.3,;6.24,13.88,;7.78,13.86,;8.56,15.19,;10.1,15.17,;10.89,16.5,;12.43,16.48,;13.18,15.13,;12.4,13.81,;10.86,13.83,;14.72,15.12,;15.51,16.44,;17.05,16.42,;17.8,15.07,;17.01,13.75,;15.47,13.77,;4.78,10.03,;3.25,10.03,;2.34,11.27,;.8,11.1,;-.11,12.34,;-1.64,12.17,;-2.55,13.41,;-1.93,14.82,;-.4,14.99,;.51,13.75,)|
Show InChI InChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3
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2n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203859
PNG
(4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfony...)
Show SMILES CCNC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H30N4O4S/c1-3-27-26(32)30-16-14-19(15-17-30)29-35(33,34)24-13-12-23(21-10-6-7-11-22(21)24)28-25(31)20-9-5-4-8-18(20)2/h4-13,19,29H,3,14-17H2,1-2H3,(H,27,32)(H,28,31)
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2.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203857
PNG
(CHEMBL218037 | ethyl 4-({[5-(benzoylamino)-1-napht...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1cccc2c(NC(=O)c3ccccc3)cccc12
Show InChI InChI=1S/C25H27N3O5S/c1-2-33-25(30)28-16-14-19(15-17-28)27-34(31,32)23-13-7-10-20-21(23)11-6-12-22(20)26-24(29)18-8-4-3-5-9-18/h3-13,19,27H,2,14-17H2,1H3,(H,26,29)
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2.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078157
PNG
(CHEMBL3417698)
Show SMILES Cc1nn(C)c(COc2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C40H42N4O5/c1-28-37(35(42(2)41-28)27-49-30-13-4-3-5-14-30)34-17-9-16-32-33(18-10-24-48-36-19-8-12-29-11-6-7-15-31(29)36)39(40(45)46)44(38(32)34)21-20-43-22-25-47-26-23-43/h3-9,11-17,19H,10,18,20-27H2,1-2H3,(H,45,46)
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2.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203900
PNG
(2-methyl-N-[4-(1-propionyl-piperidin-4-ylsulfamoyl...)
Show SMILES CCC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O4S/c1-3-25(30)29-16-14-19(15-17-29)28-34(32,33)24-13-12-23(21-10-6-7-11-22(21)24)27-26(31)20-9-5-4-8-18(20)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,31)
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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2.70n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203853
PNG
(CHEMBL221130 | N-{4-[1-(azetidine-1-carbonyl)-pipe...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCC1
Show InChI InChI=1S/C27H30N4O4S/c1-19-7-2-3-8-21(19)26(32)28-24-11-12-25(23-10-5-4-9-22(23)24)36(34,35)29-20-13-17-31(18-14-20)27(33)30-15-6-16-30/h2-5,7-12,20,29H,6,13-18H2,1H3,(H,28,32)
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3.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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4n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
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4n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203849
PNG
(CHEMBL221904 | N-{4-[1-(2-amino-acetyl)-piperidin-...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CN
Show InChI InChI=1S/C25H28N4O4S/c1-17-6-2-3-7-19(17)25(31)27-22-10-11-23(21-9-5-4-8-20(21)22)34(32,33)28-18-12-14-29(15-13-18)24(30)16-26/h2-11,18,28H,12-16,26H2,1H3,(H,27,31)
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4.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203850
PNG
(2-methyl-N-{4-[1-(piperidine-1-carbonyl)-piperidin...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C29H34N4O4S/c1-21-9-3-4-10-23(21)28(34)30-26-13-14-27(25-12-6-5-11-24(25)26)38(36,37)31-22-15-19-33(20-16-22)29(35)32-17-7-2-8-18-32/h3-6,9-14,22,31H,2,7-8,15-20H2,1H3,(H,30,34)
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4.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203882
PNG
(2-methyl-N-{4-[1-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CN1CCN(CC1)C(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C29H35N5O4S/c1-21-7-3-4-8-23(21)28(35)30-26-11-12-27(25-10-6-5-9-24(25)26)39(37,38)31-22-13-15-33(16-14-22)29(36)34-19-17-32(2)18-20-34/h3-12,22,31H,13-20H2,1-2H3,(H,30,35)
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4.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203837
PNG
(CHEMBL218503 | N-(4-cyclohexylsulfamoyl-naphthalen...)
Show SMILES O=C(Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCCCC1)c1ccccc1
Show InChI InChI=1S/C23H24N2O3S/c26-23(17-9-3-1-4-10-17)24-21-15-16-22(20-14-8-7-13-19(20)21)29(27,28)25-18-11-5-2-6-12-18/h1,3-4,7-10,13-16,18,25H,2,5-6,11-12H2,(H,24,26)
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4.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078161
PNG
(CHEMBL3417702)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
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4.90n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203866
PNG
(4-(4-o-tolylcarbamoyl-naphthalene-1-sulfonylamino)...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-22(20-9-5-6-10-21(20)24)25(30)27-23-11-7-4-8-18(23)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
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5.21n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203878
PNG
(CHEMBL218036 | N-{4-[1-(2-hydroxy-acetyl)-piperidi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CO
Show InChI InChI=1S/C25H27N3O5S/c1-17-6-2-3-7-19(17)25(31)26-22-10-11-23(21-9-5-4-8-20(21)22)34(32,33)27-18-12-14-28(15-13-18)24(30)16-29/h2-11,18,27,29H,12-16H2,1H3,(H,26,31)
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5.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078160
PNG
(CHEMBL3417701)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-19.83,-16.43,;-20.46,-15.37,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C45H52N6O7S/c1-32-42(40(47(2)46-32)31-58-35-18-16-34(17-19-35)49-21-23-50(24-22-49)59(3,54)55)39-13-7-12-37-38(14-8-28-57-41-15-6-10-33-9-4-5-11-36(33)41)44(45(52)53)51(43(37)39)25-20-48-26-29-56-30-27-48/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,52,53)
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6n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203875
PNG
(2-methyl-N-[4-({[1-(morpholin-4-ylcarbonyl)piperid...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H32N4O5S/c1-20-6-2-3-7-22(20)27(33)29-25-10-11-26(24-9-5-4-8-23(24)25)38(35,36)30-21-12-14-31(15-13-21)28(34)32-16-18-37-19-17-32/h2-11,21,30H,12-19H2,1H3,(H,29,33)
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6.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203910
PNG
(CHEMBL221977 | N-(4-{[(1-acetylpiperidin-4-yl)amin...)
Show SMILES CC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C25H27N3O4S/c1-17-7-3-4-8-20(17)25(30)26-23-11-12-24(22-10-6-5-9-21(22)23)33(31,32)27-19-13-15-28(16-14-19)18(2)29/h3-12,19,27H,13-16H2,1-2H3,(H,26,30)
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6.70n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203925
PNG
(CHEMBL374979 | N-[4-(1-cyclopropanecarbonyl-piperi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C27H29N3O4S/c1-18-6-2-3-7-21(18)26(31)28-24-12-13-25(23-9-5-4-8-22(23)24)35(33,34)29-20-14-16-30(17-15-20)27(32)19-10-11-19/h2-9,12-13,19-20,29H,10-11,14-17H2,1H3,(H,28,31)
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7.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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7.90n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078162
PNG
(CHEMBL3417703)
Show SMILES CCCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-22.14,-17.78,;-21.53,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
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8.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078154
PNG
(CHEMBL3417694)
Show SMILES Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12
Show InChI InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
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9n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203921
PNG
(CHEMBL219433 | N-[4-(1-cyclopentanecarbonyl-piperi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C29H33N3O4S/c1-20-8-2-5-11-23(20)28(33)30-26-14-15-27(25-13-7-6-12-24(25)26)37(35,36)31-22-16-18-32(19-17-22)29(34)21-9-3-4-10-21/h2,5-8,11-15,21-22,31H,3-4,9-10,16-19H2,1H3,(H,30,33)
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9.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203917
PNG
(4-(4-cyclohexylcarbamoyl-naphthalene-1-sulfonylami...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)c2ccccc12
Show InChI InChI=1S/C25H33N3O5S/c1-2-33-25(30)28-16-14-19(15-17-28)27-34(31,32)23-13-12-22(20-10-6-7-11-21(20)23)24(29)26-18-8-4-3-5-9-18/h6-7,10-13,18-19,27H,2-5,8-9,14-17H2,1H3,(H,26,29)
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9.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
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<10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203911
PNG
(CHEMBL220703 | N-{4-[1-(3-amino-propionyl)-piperid...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CCN
Show InChI InChI=1S/C26H30N4O4S/c1-18-6-2-3-7-20(18)26(32)28-23-10-11-24(22-9-5-4-8-21(22)23)35(33,34)29-19-13-16-30(17-14-19)25(31)12-15-27/h2-11,19,29H,12-17,27H2,1H3,(H,28,32)
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11.3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078164
PNG
(CHEMBL3417705)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)N2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-18.62,-14.29,;-19.99,-16.7,;-19.21,-18.03,;-19.97,-19.37,;-21.51,-19.38,;-22.29,-18.05,;-21.53,-16.71,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C48H57N7O8S/c1-35-45(43(50(2)49-35)34-63-38-17-15-37(16-18-38)52-20-22-53(23-21-52)64(58,59)54-27-32-61-33-28-54)42-12-6-11-40-41(13-7-29-62-44-14-5-9-36-8-3-4-10-39(36)44)47(48(56)57)55(46(40)42)24-19-51-25-30-60-31-26-51/h3-6,8-12,14-18H,7,13,19-34H2,1-2H3,(H,56,57)
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12n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078158
PNG
(CHEMBL3417699)
Show SMILES CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(cc3)N3CCNCC3)c2n1CCN1CCOCC1 |(-2.22,9.38,;-1.29,8.57,;.16,9.07,;1.32,8.06,;1.09,6.85,;2.78,8.56,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;5.25,8.57,;6.76,8.24,;7.8,9.4,;7.33,10.86,;5.8,11.19,;5.32,12.66,;3.87,13.12,;2.87,12.39,;3.87,14.66,;5.34,15.13,;5.72,16.3,;6.24,13.88,;7.78,13.86,;8.56,15.19,;10.1,15.17,;10.89,16.5,;12.43,16.48,;13.18,15.13,;12.4,13.81,;10.86,13.83,;14.72,15.12,;15.51,16.44,;17.05,16.42,;17.8,15.07,;17.01,13.75,;15.47,13.77,;4.78,10.03,;3.25,10.03,;2.34,11.27,;.8,11.1,;-.11,12.34,;-1.64,12.17,;-2.55,13.41,;-1.93,14.82,;-.4,14.99,;.51,13.75,)|
Show InChI InChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3
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12n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203865
PNG
(4-(4-benzoylamino-naphthalene-1-sulfonylamino)-pip...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H31N3O5S/c1-27(2,3)35-26(32)30-17-15-20(16-18-30)29-36(33,34)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)19-9-5-4-6-10-19/h4-14,20,29H,15-18H2,1-3H3,(H,28,31)
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UniChem

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15.2n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203855
PNG
(CHEMBL221961 | N-{4-[1-(2-methoxy-acetyl)-piperidi...)
Show SMILES COCC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O5S/c1-18-7-3-4-8-20(18)26(31)27-23-11-12-24(22-10-6-5-9-21(22)23)35(32,33)28-19-13-15-29(16-14-19)25(30)17-34-2/h3-12,19,28H,13-17H2,1-2H3,(H,27,31)
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15.8n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
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